(29H,31H-Phthalocyanine-1,8,16,23-tetrathiolato(2-)-N29,N30,N31,N32)copper, tetrasodium salt

CAS Number: 94277-73-3

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[S-]c1cc2c([n-]3)/N=C(/c(cc4)c5cc4[S-])\N=C5/N=C(/c4cccc([S-])c44)\[N-]/C4=N\C(c4cccc([S-])c44)=N/C4=N\c3c2cc1.[Na+].[Na+].[Na+].[Na+].[Cu+2]

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

Cu.C32H12N8S4.Na.Na.Na.Na

Molecular Weight

636.767

Drug-likeness

1.3953

CAS

94277-73-3

InChI key

KOXNYBMJEJWEAP-UHFFFAOYSA-J

SMILES

[S-]c1cc2c([n-]3)/N=C(/c(cc4)c5cc4[S-])\N=C5/N=C(/c4cccc([S-])c44)\[N-]/C4=N\C(c4cccc([S-])c44)=N/C4=N\c3c2cc1.[Na+].[Na+].[Na+].[Na+].[Cu+2]

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	94277-73-3
Molecule Name	(29H,31H-Phthalocyanine-1,8,16,23-tetrathiolato(2-)-N29,N30,N31,N32)copper, tetrasodium salt
Molecular Formula	Cu.C32H12N8S4.Na.Na.Na.Na
SMILES	[S-]c1cc2c([n-]3)/N=C(/c(cc4)c5cc4[S-])\N=C5/N=C(/c4cccc([S-])c44)\[N-]/C4=N\C(c4cccc([S-])c44)=N/C4=N\c3c2cc1.[Na+].[Na+].[Na+].[Na+].[Cu+2]
InChI	InChI=1S/C32H16N8S4.Cu.4Na/c41-13-7-9-15-19(11-13)30-34-25(15)33-29-20-12-14(42)8-10-16(20)26(35-29)37-31-24-18(4-2-6-22(24)44)28(39-31)40-32-23-17(27(36-30)38-32)3-1-5-21(23)43;;;;;/h1-12H,(H4-2,33,34,35,36,37,38,39,40,41,42,43,44);;;;;/q-2;+2;4*+1/p-4
InChI Key	KOXNYBMJEJWEAP-UHFFFAOYSA-J
CanonicalSyTyLFy	8a5c3ed5af1d71c8
TotalMolweight	792.273
Molecular Weight	636.767
MonoisotopicMass	636.006772
CLogP	2.6115
CLogS	-13.301
H Acceptors	8
TotalSurfaceArea	319.54
Relative PSA	0.21612
PolarSurfaceArea	74.16
Drug-likeness	1.3953
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.34091
Molecula Flexibility	0.11205
Molecular Complexity	1.0477
Fragments	6
Non HAtoms	44
NonCHAtoms	12
Electronegative Atoms	12
Rings Closures	9
Small Rings	8
Aromatic Rings	5
Aromatic Atoms	27
Sp3Atoms	4
Aromatic Nitrogens	1
BasicNitrogens	6

Related CAS

Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
10001-52-2	high	high	none	C11H10N6O3S	306.305	6.7202	ChemrytIQ
1000339-55-8	none	none	none	C9H7O2F3	204.147	-12.197	ChemrytIQ
100007-55-4	none	none	none	C35H39O19	763.676	-1.2907	ChemrytIQ
100012-67-7	high	high	high	C12H12O5	236.222	-19.846	ChemrytIQ
100-07-2	high	high	low	C8H7O2Cl	170.595	-10.49	ChemrytIQ
100005-01-4	none	none	high	C8H21BrSSi2	285.397	-52.815	ChemrytIQ
100027-27-8	none	none	none	CH3I.C20H24N2	292.425	3.4994	ChemrytIQ
1000339-33-2	none	none	none	C10H11NClF	199.655	0.76	ChemrytIQ
100001-06-7	none	none	none	I.C20H28NO	298.448	-2.3411	ChemrytIQ
100-19-6	none	none	none	C8H7NO3	165.148	-7.0365	ChemrytIQ
100-40-3	none	none	high	C8H12	108.183	-9.1684	ChemrytIQ
10003-42-6	none	none	none	C11H11NO4	221.211	-4.7046	ChemrytIQ
1000269-67-9	none	none	none	C13H22N4	234.346	0.99367	ChemrytIQ
100-45-8	none	none	high	C7H9N	107.155	-10.018	ChemrytIQ
100022-13-7	none	none	none	HCl.C20H21NO4	339.39	2.3133	ChemrytIQ
100-79-8	none	low	none	C6H12O3	132.158	-9.8672	ChemrytIQ
100007-40-7	none	none	none	C31H42N4O7	582.695	-0.42167	ChemrytIQ
1000068-26-7	none	none	none	C13H15NO4BF	279.074	-46.077	ChemrytIQ
100-85-6	none	none	none	HO.C10H16N	150.244	-2.6575	ChemrytIQ
10000-42-7	high	high	low	C20H18N4O3	362.388	-5.7793	ChemrytIQ
1000339-23-0	none	none	none	C6H5N2O2Br	217.022	-3.3311	ChemrytIQ
1000-77-7	high	high	none	HCl.C6H15NO6S2	261.318	1.5333	ChemrytIQ
100008-90-0	none	none	none	C12H11N3O3	245.237	-1.9187	ChemrytIQ
100020-94-8	high	none	low	C12H17OCl	212.719	-11.962	ChemrytIQ
1000018-70-1	none	none	none	C15H18N2O6	322.316	-6.5762	ChemrytIQ
017257-81-7	none	none	none	C6H10O2	114.143	0.9106	ChemrytIQ
100009-01-6	none	none	none	C15H13N3O3	283.286	-2.3895	ChemrytIQ
100016-73-7	high	high	high	C6H5OCl.C10H16O.CH2O	152.236	-3.7075	ChemrytIQ
100-82-3	none	none	none	C7H8NF	125.146	-3.4112	ChemrytIQ
100-91-4	none	none	high	C17H25NO3	291.39	3.3475	ChemrytIQ
100-26-5	none	none	none	C7H5NO4	167.12	-1.5746	ChemrytIQ
1000339-54-7	none	none	none	C9H7O2F3	204.147	-11.176	ChemrytIQ
1000269-51-1	none	none	none	C13H12NO4B	257.052	-12.285	ChemrytIQ
100-10-7	none	high	high	C9H11NO	149.192	-1.8715	ChemrytIQ
1000010-11-6	none	none	none	C28H44N2O2	440.669	-21.689	ChemrytIQ
100-13-0	none	none	low	C8H7NO2	149.149	-10.212	ChemrytIQ
100009-92-5	none	none	none	C20H23NO4	341.406	4.6216	ChemrytIQ
1000269-71-5	none	none	high	C12H18N2O2	222.287	-10.925	ChemrytIQ
1000339-22-9	none	none	none	C8H5NO4F2	217.127	-8.0943	ChemrytIQ
10001-13-5	none	none	high	C12H22N2O	210.32	3.9217	ChemrytIQ
1000279-69-5	none	none	none	C20H19N2O3ClS	402.901	5.7907	ChemrytIQ
1000018-51-8	none	none	none	C10H10N2O2S2	254.333	1.3137	ChemrytIQ
1000-43-7	high	high	high	C8H18Cl2Si	213.223	-31.848	ChemrytIQ
10000-20-1	none	low	high	C12H32N2Si2	260.572	-64.51	ChemrytIQ
1000339-28-5	none	none	none	C14H8N2OBrCl	335.588	-0.59356	ChemrytIQ
100021-82-7	none	none	none	H3O4P.C18H38N2O	298.513	-22.282	ChemrytIQ
100012-49-5	none	none	none	C10H2O4Br4	505.738	-8.4981	ChemrytIQ
100-55-0	none	none	none	C6H7NO	109.128	-1.9045	ChemrytIQ
1000018-10-9	none	none	none	C7H8N2OBr2	295.962	-5.2121	ChemrytIQ
1000-68-6	none	none	none	C3H9NO3S2	171.24	-3.0843	ChemrytIQ
100002-29-7	none	none	none	C12H18N2O3	238.286	2.8956	ChemrytIQ
1000-78-8	high	low	none	C11H24N2	184.326	-10.254	ChemrytIQ
10002-30-9	none	none	none	C12H9NOS	215.275	0.083087	ChemrytIQ
1000018-48-3	none	none	none	C12H15NO4S	269.32	1.5148	ChemrytIQ
1000-57-3	high	none	low	C6H16SSn	238.969	-7.4261	ChemrytIQ
100-52-7	high	high	high	C7H6O	106.124	-4.225	ChemrytIQ
1000339-13-8	low	none	low	C7H10NO4ClS	239.678	-21.883	ChemrytIQ
100-14-1	high	high	low	C7H6NO2Cl	171.583	-7.5061	ChemrytIQ
1000339-36-5	none	none	none	C16H19NO3S	305.397	-3.4866	ChemrytIQ
100009-23-2	none	none	high	C17H22	226.362	-9.7346	ChemrytIQ