Chemical : Iridium(3+), tris(acetonitrile)((2-((diphenylphosphino-kappaP)methyl)-2-methyl-1,3-propanediyl)bis(diphenylphosphine-kappaP))-, (OC-6-22)-, salt with trifluoromethanesulfonic acid (1:3)
Casrn : 207747-31-7 |
MolName : Iridium(3+), tris(acetonitrile)((2-((diphenylphosphino-kappaP)methyl)-2-methyl-1,3-propanediyl)bis(diphenylphosphine-kappaP))-, (OC-6-22)-, salt with trifluoromethanesulfonic acid (1:3) |
MolecularFormula : Ir.CO3F3S.CO3F3S.CO3F3S.C41H39P3.C2H3N.C2H3N.C2H3N |
Smiles : CC(CP(c1ccccc1)c1ccccc1)(CP(c1ccccc1)c1ccccc1)CP(c1ccccc1)c1ccccc1.CC#N.CC#N.CC#N.[O-]S(C(F)(F)F)(=O)=O.[O-]S(C(F)(F)F)(=O)=O.[O-]S(C(F)(F)F)(=O)=O.[Ir+3] |
InChI : InChI=1S/C41H39P3.3C2H3N.3CHF3O3S.Ir/c1-41(32-42(35-20-8-2-9-21-35)36-22-10-3-11-23-36,33-43(37-24-12-4-13-25-37)38-26-14-5-15-27-38)34-44(39-28-16-6-17-29-39)40-30-18-7-19-31-40;3*1-2-3;3*2-1(3,4)8(5,6)7;/h2-31H,32-34H2,1H3;3*1H3;3*(H,5,6,7);/q;;;;;;;+3/ |
InChIK : AJECJHNZUNBYRW-UHFFFAOYSA-K |
CanonicalSyTyLFy : 9e40009ae1061431 |
TotalMolweight : 1387.27 |
Molweight : 624.683 |
MonoisotopicMass : 624.226461 |
CLogP : 11.166 |
CLogS : -11.263 |
TotalSurfaceArea : 456.26 |
PolarSurfaceArea : 40.77 |
Druglikeness : -53.763 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.29545 |
Molecula Flexibility : 0.51695 |
Molecular Complexity : 0.73369 |
Fragments : 8 |
Non HAtoms : 44 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 12 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 6 |
Aromatic Atoms : 36 |
Sp3Atoms : 8 |
Symmetricatoms : 36 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
2 Click to Load Molecule - Iridium(3+), tris(acetonitrile)((2-((diphenylphosphino-kappaP)methyl)-2-methyl-1,3-propanediyl)bis(diphenylphosphine-kappaP))-, (OC-6-22)-, salt with trifluoromethanesulfonic acid (1:3)
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