(29H,31H-Phthalocyanine-1,11,17,23-tetrathiolato(2-)-N29,N30,N31,N32)copper, tetrasodium salt

CAS Number: 94276-86-5

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[S-]c1cc2c([n-]3)/N=C(/c4c5ccc([S-])c4)\N=C5/N=C(/c4c5cccc4[S-])\[N-]/C5=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

94276-86-5

InChI key

AZIGSRMPPNXOIS-UHFFFAOYSA-J

SMILES

[S-]c1cc2c([n-]3)/N=C(/c4c5ccc([S-])c4)\N=C5/N=C(/c4c5cccc4[S-])\[N-]/C5=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	94276-86-5
Molecule Name	(29H,31H-Phthalocyanine-1,11,17,23-tetrathiolato(2-)-N29,N30,N31,N32)copper, tetrasodium salt
Molecular Formula	Cu.C32H12N8S4.Na.Na.Na.Na
SMILES	[S-]c1cc2c([n-]3)/N=C(/c4c5ccc([S-])c4)\N=C5/N=C(/c4c5cccc4[S-])\[N-]/C5=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)29-33-25(15)37-31-23-17(3-1-5-21(23)43)27(39-31)35-28-18-4-2-6-22(44)24(18)32(40-28)38-26-16-10-8-14(42)12-20(16)30(34-26)36-29;;;;;/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	AZIGSRMPPNXOIS-UHFFFAOYSA-J
CanonicalSyTyLFy	1d1b12267b17f961
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	1.0483
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
1000339-45-6	none	none	high	C8H14O2F2	180.193	-28.199	ChemrytIQ
1000068-23-4	none	low	none	C14H18NO5B	291.11	-44.603	ChemrytIQ
100-82-3	none	none	none	C7H8NF	125.146	-3.4112	ChemrytIQ
1000339-25-2	none	none	none	C14H8N2OBrF	319.133	-1.9975	ChemrytIQ
100-25-4	none	none	none	C6H4N2O4	168.108	-7.74	ChemrytIQ
10002-30-9	none	none	none	C12H9NOS	215.275	0.083087	ChemrytIQ
10001-82-8	none	none	none	C24H26N4O5S	482.559	9.4242	ChemrytIQ
10001-51-1	none	none	none	C9H18N2O	170.255	5.9677	ChemrytIQ
100-04-9	none	high	none	Cl.C8H10N3	148.188	-2.0275	ChemrytIQ
1000-68-6	none	none	none	C3H9NO3S2	171.24	-3.0843	ChemrytIQ
10001-13-5	none	none	high	C12H22N2O	210.32	3.9217	ChemrytIQ
100019-64-5	none	none	none	C9H10N2O7FP	308.157	-34.083	ChemrytIQ
100-27-6	low	none	none	C8H9NO3	167.163	-9.2735	ChemrytIQ
100-06-1	none	none	none	C9H10O2	150.176	-1.6836	ChemrytIQ
1000018-22-3	none	none	none	C16H22N3O4Br	400.272	-33.051	ChemrytIQ
100013-07-8	none	none	none	C18H32B.Li	259.263	-11.013	ChemrytIQ
100004-80-6	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
1000017-92-4	none	none	none	C6H4NBr2Cl	285.366	-3.6	ChemrytIQ
100003-81-4	high	high	none	C8H7N2OClS	214.676	1.4208	ChemrytIQ
1000018-58-5	none	none	none	C6H4NBr2Cl	285.366	-3.6	ChemrytIQ
100004-92-0	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
100-63-0	high	high	none	C6H8N2	108.144	-4.3224	ChemrytIQ
1000296-70-7	none	none	none	C19H27NO7S3	477.621	3.1322	ChemrytIQ
100-64-1	high	high	none	C6H11NO	113.159	-6.4182	ChemrytIQ
1000018-71-2	none	none	high	C14H19N3O4	293.322	-2.5213	ChemrytIQ
100033-28-1	low	none	high	C6H9N7	179.186	-2.3035	ChemrytIQ
100020-83-5	none	none	low	C7H11O3B	153.972	-20.814	ChemrytIQ
100-20-9	high	none	low	C8H4O2Cl2	203.024	-10.706	ChemrytIQ
10001-30-6	none	none	none	C17H14O4	282.294	-0.8408	ChemrytIQ
1000058-38-7	none	none	none	C11H12N2O2	204.228	-4.6529	ChemrytIQ
100003-85-8	high	high	none	C13H8N2OCl2S	311.192	1.0858	ChemrytIQ
100-58-3	none	none	none	Br.C6H5Mg	101.411	-2.3575	ChemrytIQ
1000-78-8	high	low	none	C11H24N2	184.326	-10.254	ChemrytIQ
1000120-98-8	high	none	high	C230H305N67O122P19S19	7158.06	-20.81	ChemrytIQ
100-75-4	high	high	high	C5H10N2O	114.147	-0.86877	ChemrytIQ
100010-99-9	none	none	none	C11H24O2	188.31	-23.185	ChemrytIQ
100-76-5	none	none	high	C7H13N	111.187	3.5517	ChemrytIQ
1000-05-1	none	none	high	C8H26O3Si4	282.635	-83.299	ChemrytIQ
100-34-5	none	none	none	Cl.C6H5N2	105.12	-4.365	ChemrytIQ
100-14-1	high	high	low	C7H6NO2Cl	171.583	-7.5061	ChemrytIQ
100004-95-3	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
100-71-0	none	none	none	C7H9N	107.155	-2.2725	ChemrytIQ
1000017-98-0	none	none	none	C8H4N2O2BrCl	275.489	-2.5326	ChemrytIQ
100004-79-3	none	none	none	C13H11NO2	213.235	-1.5864	ChemrytIQ
100-67-4	none	none	none	K.C6H5O	93.1047	-2.2548	ChemrytIQ
100008-90-0	none	none	none	C12H11N3O3	245.237	-1.9187	ChemrytIQ
100-68-5	none	none	none	C7H8S	124.207	-1.735	ChemrytIQ
1000018-23-4	none	none	none	C12H17N3O3	251.285	2.8124	ChemrytIQ
100-85-6	none	none	none	HO.C10H16N	150.244	-2.6575	ChemrytIQ
100-65-2	high	none	none	C6H7NO	109.128	-1.548	ChemrytIQ
100005-44-5	high	none	low	C7H5O2ClS	188.634	-11.771	ChemrytIQ
100012-67-7	high	high	high	C12H12O5	236.222	-19.846	ChemrytIQ
10003-42-6	none	none	none	C11H11NO4	221.211	-4.7046	ChemrytIQ
1000339-32-1	none	none	none	C11H14NF	179.237	0.6275	ChemrytIQ
100009-99-2	low	high	none	C21H25NO4	355.433	2.9337	ChemrytIQ
10001-46-4	none	none	none	C9H11N3O3	209.204	1.9565	ChemrytIQ
100-02-7	none	none	none	C6H5NO3	139.11	-7.5665	ChemrytIQ
10000-20-1	none	low	high	C12H32N2Si2	260.572	-64.51	ChemrytIQ
1000-70-0	none	low	high	C7H18N2Si2	186.406	-43.673	ChemrytIQ
10-31-2001	none	none	none	C21H28NO6P	421.428	-10.542	ChemrytIQ