(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

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100028-43-1	none	none	none	Br.C21H35N2	315.523	-2.5218	ChemrytIQ
100027-27-8	none	none	none	CH3I.C20H24N2	292.425	3.4994	ChemrytIQ
10-31-2001	none	none	none	C21H28NO6P	421.428	-10.542	ChemrytIQ
1000120-98-8	high	none	high	C230H305N67O122P19S19	7158.06	-20.81	ChemrytIQ
100-23-2	none	high	none	C8H10N2O2	166.179	-5.0759	ChemrytIQ
100004-95-3	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
1000-30-2	none	none	high	C9H16O	140.225	-7.4662	ChemrytIQ
100010-21-7	none	none	none	C14H21NO	219.327	-4.2999	ChemrytIQ
100-05-0	none	none	none	Cl.C6H4N3O2	150.117	-9.1371	ChemrytIQ
100022-13-7	none	none	none	HCl.C20H21NO4	339.39	2.3133	ChemrytIQ
100-33-4	none	none	none	C19H24N4O2	340.426	-7.2784	ChemrytIQ
1000025-93-3	none	none	none	C20H17NO4	335.358	-1.6731	ChemrytIQ
100011-00-5	none	none	none	C15H24O2	236.354	-18.044	ChemrytIQ
100002-29-7	none	none	none	C12H18N2O3	238.286	2.8956	ChemrytIQ
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702	ChemrytIQ
100-82-3	none	none	none	C7H8NF	125.146	-3.4112	ChemrytIQ
100-66-3	high	none	high	C7H8O	108.14	-2.0846	ChemrytIQ
1000018-58-5	none	none	none	C6H4NBr2Cl	285.366	-3.6	ChemrytIQ
100-40-3	none	none	high	C8H12	108.183	-9.1684	ChemrytIQ
100001-06-7	none	none	none	I.C20H28NO	298.448	-2.3411	ChemrytIQ
100-62-9	low	none	none	C7H7N	105.14	-1.1924	ChemrytIQ
10002-06-9	none	none	none	C10H8N3ClS	237.714	2.0874	ChemrytIQ
1000303-67-2	none	none	none	C6H8N2O	124.143	2.717	ChemrytIQ
100016-58-8	none	high	none	C19H19NO5	341.362	1.8385	ChemrytIQ
100021-46-3	none	none	none	C9H11NO2	165.191	-3.1955	ChemrytIQ
100008-36-4	none	none	none	C17H22O2	258.36	-5.6379	ChemrytIQ
100-16-3	low	high	none	C6H7N3O2	153.141	-9.8627	ChemrytIQ
100004-78-2	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
100031-92-3	none	none	high	C10H30OSi4	278.691	-53.619	ChemrytIQ
1000-44-8	high	high	low	C7H7Cl	126.586	-8.5908	ChemrytIQ
1000269-65-7	none	none	none	C12H19N3	205.304	0.25629	ChemrytIQ
1000-84-6	none	none	high	C4H9NO	87.1215	-6.3779	ChemrytIQ
1000160-96-2	none	none	none	C24H28N2O3.C2H4O2	392.497	1.9926	ChemrytIQ
100-18-5	none	none	none	C12H18	162.275	-2.5088	ChemrytIQ
10000-51-8	none	none	none	C14H15NO3	245.277	0.10503	ChemrytIQ
100-01-6	none	none	none	C6H6N2O2	138.126	-7.2389	ChemrytIQ
1000296-71-8	none	none	high	C19H27NO8S3	493.62	-2.9952	ChemrytIQ
10001-51-1	none	none	none	C9H18N2O	170.255	5.9677	ChemrytIQ
100019-64-5	none	none	none	C9H10N2O7FP	308.157	-34.083	ChemrytIQ
100033-28-1	low	none	high	C6H9N7	179.186	-2.3035	ChemrytIQ
100-38-9	none	none	high	C6H15NS	133.258	0.17671	ChemrytIQ
1000025-59-1	none	none	none	C14H11O3Cl	262.691	-1.449	ChemrytIQ
1000-78-8	high	low	none	C11H24N2	184.326	-10.254	ChemrytIQ
100-61-8	high	none	none	C7H9N	107.155	-0.23765	ChemrytIQ
100-46-9	none	none	none	C7H9N	107.155	-2.0712	ChemrytIQ
100-13-0	none	none	low	C8H7NO2	149.149	-10.212	ChemrytIQ
10001-82-8	none	none	none	C24H26N4O5S	482.559	9.4242	ChemrytIQ
10001-43-1	none	none	none	C15H18N6O2	314.348	4.1828	ChemrytIQ
100-75-4	high	high	high	C5H10N2O	114.147	-0.86877	ChemrytIQ
1000339-25-2	none	none	none	C14H8N2OBrF	319.133	-1.9975	ChemrytIQ
100007-62-3	none	none	high	C8H13NO	139.197	-8.1398	ChemrytIQ
100-44-7	high	high	none	C7H7Cl	126.586	-2.365	ChemrytIQ
100021-05-4	none	none	none	C21H28O2	312.451	0.95307	ChemrytIQ
100-69-6	none	none	none	C7H7N	105.14	-4.4598	ChemrytIQ
1000017-98-0	none	none	none	C8H4N2O2BrCl	275.489	-2.5326	ChemrytIQ
1000198-80-0	none	none	none	C11H14NF	179.237	-0.04876	ChemrytIQ
1000152-84-0	none	none	none	C6H2NBr2F3	304.891	-10.75	ChemrytIQ
100-55-0	none	none	none	C6H7NO	109.128	-1.9045	ChemrytIQ
100023-32-3	high	high	none	CH3O4S.C20H19N2O	303.384	0.7545	ChemrytIQ
10003-94-8	none	none	none	C9H16N2O18P4	564.118	-31.509	ChemrytIQ