Copper(1+) 3-[dihydroxy(nitrilio)-lambda~6~-sulfanyl]-10-[dihydroxy(nitrilo)-lambda~6~-sulfanyl]-24-(S-hydroxysulfonimidoyl)-17-sulfophthalocyanine-6,29-diide--ammonia (1/1/1)
CAS Number: 100063-55-6
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N=S(c(cc1)cc2c1C1=N/C2=N\c([n-]2)c(ccc(S(O)(O)#N)c3)c3c2NC(c(cc2)c3cc2S(O)(O)#N)=N/C3=N\C(c(cc2)c3cc2S(O)(=O)=O)=N/C3=N1)(O)=O.N.[Cu+]
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: high
Formula
Cu.C32H20N11O9S4.H3N
Molecular Weight
830.843
Drug-likeness
0.84624
CAS
100063-55-6
InChI key
AIMNBCJUHMBKSZ-UHFFFAOYSA-N
SMILES
N=S(c(cc1)cc2c1C1=N/C2=N\c([n-]2)c(ccc(S(O)(O)#N)c3)c3c2NC(c(cc2)c3cc2S(O)(O)#N)=N/C3=N\C(c(cc2)c3cc2S(O)(=O)=O)=N/C3=N1)(O)=O.N.[Cu+]
ChemrytIQ
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: high | Reproductive effective: none
| Property | Value |
| CAS Number | 100063-55-6 |
| Molecule Name | Copper(1+) 3-[dihydroxy(nitrilio)-lambda~6~-sulfanyl]-10-[dihydroxy(nitrilo)-lambda~6~-sulfanyl]-24-(S-hydroxysulfonimidoyl)-17-sulfophthalocyanine-6,29-diide--ammonia (1/1/1) |
| Molecular Formula | Cu.C32H20N11O9S4.H3N |
| SMILES | N=S(c(cc1)cc2c1C1=N/C2=N\c([n-]2)c(ccc(S(O)(O)#N)c3)c3c2NC(c(cc2)c3cc2S(O)(O)#N)=N/C3=N\C(c(cc2)c3cc2S(O)(=O)=O)=N/C3=N1)(O)=O.N.[Cu+] |
| InChI | InChI=1S/C32H20N11O9S4.Cu.H3N/c33-53(44,45)13-1-5-17-21(9-13)29-36-25(17)38-30-23-11-15(55(35,48)49)3-7-19(23)27(40-30)42-32-24-12-16(56(50,51)52)4-8-20(24)28(43-32)41-31-22-10-14(54(34,46)47)2-6-18(22)26(37-29)39-31;;/h1-12H,(H8-,35,36,37,38,39,40,41,42, |
| InChI Key | AIMNBCJUHMBKSZ-UHFFFAOYSA-N |
| CanonicalSyTyLFy | 28e434b124fae44e |
| TotalMolweight | 911.42 |
| Molecular Weight | 830.843 |
| MonoisotopicMass | 830.032829 |
| CLogP | -6.564 |
| CLogS | -5.912 |
| H Acceptors | 20 |
| H Donors | 8 |
| TotalSurfaceArea | 501.44 |
| Relative PSA | 0.50048 |
| PolarSurfaceArea | 363.73 |
| Drug-likeness | 0.84624 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Shape Index | 0.32143 |
| Molecula Flexibility | 0.18862 |
| Molecular Complexity | 1.0708 |
| Fragments | 3 |
| Non HAtoms | 56 |
| NonCHAtoms | 24 |
| Electronegative Atoms | 24 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 9 |
| Small Rings | 8 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 27 |
| Sp3Atoms | 10 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 6 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 | ChemrytIQ |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 | ChemrytIQ |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 | ChemrytIQ |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 | ChemrytIQ |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 | ChemrytIQ |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 | ChemrytIQ |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 | ChemrytIQ |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 | ChemrytIQ |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 | ChemrytIQ |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 | ChemrytIQ |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 | ChemrytIQ |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 | ChemrytIQ |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 | ChemrytIQ |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 | ChemrytIQ |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 | ChemrytIQ |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 | ChemrytIQ |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 | ChemrytIQ |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 | ChemrytIQ |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 | ChemrytIQ |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 | ChemrytIQ |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 | ChemrytIQ |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 | ChemrytIQ |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 | ChemrytIQ |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 | ChemrytIQ |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 | ChemrytIQ |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 | ChemrytIQ |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 | ChemrytIQ |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 | ChemrytIQ |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 | ChemrytIQ |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 | ChemrytIQ |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 | ChemrytIQ |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 | ChemrytIQ |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 | ChemrytIQ |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 | ChemrytIQ |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 | ChemrytIQ |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 | ChemrytIQ |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 | ChemrytIQ |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 | ChemrytIQ |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 | ChemrytIQ |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 | ChemrytIQ |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 | ChemrytIQ |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 | ChemrytIQ |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 | ChemrytIQ |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 | ChemrytIQ |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 | ChemrytIQ |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 | ChemrytIQ |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 | ChemrytIQ |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 | ChemrytIQ |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 | ChemrytIQ |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 | ChemrytIQ |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 | ChemrytIQ |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 | ChemrytIQ |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 | ChemrytIQ |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 | ChemrytIQ |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 | ChemrytIQ |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 | ChemrytIQ |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 | ChemrytIQ |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 | ChemrytIQ |