(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

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100027-90-5	high	high	none	C20H26N2Cl2.HCl.HCl	365.346	4.1664	ChemrytIQ
100020-94-8	high	none	low	C12H17OCl	212.719	-11.962	ChemrytIQ
100-32-3	none	none	none	C12H8N2O4S2	308.338	-7.3436	ChemrytIQ
1000000-13-4	high	high	high	C21H28O12	472.441	-0.17986	ChemrytIQ
1000018-21-2	none	none	none	C17H25N3O6S	399.467	-41.344	ChemrytIQ
100010-21-7	none	none	none	C14H21NO	219.327	-4.2999	ChemrytIQ
1000339-29-6	none	none	none	C14H15N2OBr	307.19	-5.8756	ChemrytIQ
100009-01-6	none	none	none	C15H13N3O3	283.286	-2.3895	ChemrytIQ
100021-82-7	none	none	none	H3O4P.C18H38N2O	298.513	-22.282	ChemrytIQ
100032-79-9	none	high	none	C6H6N3O2Br.HCl	232.037	-11.653	ChemrytIQ
100004-92-0	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702	ChemrytIQ
10-18-2004	none	none	none	C6H8OS2	160.261	-3.1913	ChemrytIQ
1000-23-3	high	high	low	C4H6O4Cl2Sn	307.704	-8.6766	ChemrytIQ
1000269-71-5	none	none	high	C12H18N2O2	222.287	-10.925	ChemrytIQ
1000-40-4	high	none	low	C10H24S2Sn	327.143	-7.0269	ChemrytIQ
100-49-2	none	none	none	C7H14O	114.187	-9.3679	ChemrytIQ
1000018-50-7	none	none	none	C13H16N2O4	264.28	-7.3568	ChemrytIQ
1000198-76-4	none	none	none	C11H12NF3	215.217	-5.8988	ChemrytIQ
100-86-7	none	none	none	C10H14O	150.22	-2.4187	ChemrytIQ
100-99-2	none	none	low	C12H27Al	198.328	-22.009	ChemrytIQ
10001-08-8	none	none	high	C11H22N2O	198.309	-3.1037	ChemrytIQ
1000017-94-6	none	none	none	C8H5N2O2Cl	196.593	2.9136	ChemrytIQ
1000339-25-2	none	none	none	C14H8N2OBrF	319.133	-1.9975	ChemrytIQ
100-50-5	none	none	high	C7H10O	110.155	-9.6048	ChemrytIQ
1000025-59-1	none	none	none	C14H11O3Cl	262.691	-1.449	ChemrytIQ
100028-43-1	none	none	none	Br.C21H35N2	315.523	-2.5218	ChemrytIQ
1000018-51-8	none	none	none	C10H10N2O2S2	254.333	1.3137	ChemrytIQ
100021-85-0	none	high	high	H3O4P.C16H32O2.C2H8N2	256.428	-25.216	ChemrytIQ
1000-22-2	low	high	low	C6H14O2FPS	200.213	-11.052	ChemrytIQ
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
1000-84-6	none	none	high	C4H9NO	87.1215	-6.3779	ChemrytIQ
100-85-6	none	none	none	HO.C10H16N	150.244	-2.6575	ChemrytIQ
100010-02-4	none	none	none	C14H23NO	221.343	-6.1109	ChemrytIQ
100-21-0	high	none	high	C8H6O4	166.132	-1.8442	ChemrytIQ
1000-50-6	none	none	high	C6H15ClSi	150.724	-84.768	ChemrytIQ
100033-28-1	low	none	high	C6H9N7	179.186	-2.3035	ChemrytIQ
10-13-2009	none	none	none	C15H14O5	274.271	-1.4702	ChemrytIQ
100-92-5	none	none	none	C11H17N	163.263	1.1672	ChemrytIQ
100023-32-3	high	high	none	CH3O4S.C20H19N2O	303.384	0.7545	ChemrytIQ
100-57-2	high	low	low	C6H6OHg	294.703	-2.3891	ChemrytIQ
1000018-58-5	none	none	none	C6H4NBr2Cl	285.366	-3.6	ChemrytIQ
100-46-9	none	none	none	C7H9N	107.155	-2.0712	ChemrytIQ
1000339-54-7	none	none	none	C9H7O2F3	204.147	-11.176	ChemrytIQ
100-77-6	none	none	none	C6H4N2Cl.Cl	139.565	-4.1248	ChemrytIQ
100-69-6	none	none	none	C7H7N	105.14	-4.4598	ChemrytIQ
1000-30-2	none	none	high	C9H16O	140.225	-7.4662	ChemrytIQ
10002-97-8	none	none	none	C18H30O2	278.434	0.24997	ChemrytIQ
100007-87-2	none	none	none	C16H9N2OBr	325.164	0.88714	ChemrytIQ
100-61-8	high	none	none	C7H9N	107.155	-0.23765	ChemrytIQ
100-83-4	high	none	low	C7H6O2	122.123	-4.1407	ChemrytIQ
1000-16-4	none	none	none	C13H30NO3P	279.359	-34.244	ChemrytIQ
100-00-5	none	none	none	C6H4NO2Cl	157.556	-7.4592	ChemrytIQ
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1000-68-6	none	none	none	C3H9NO3S2	171.24	-3.0843	ChemrytIQ
10001-46-4	none	none	none	C9H11N3O3	209.204	1.9565	ChemrytIQ
100-01-6	none	none	none	C6H6N2O2	138.126	-7.2389	ChemrytIQ
100002-29-7	none	none	none	C12H18N2O3	238.286	2.8956	ChemrytIQ
1000198-80-0	none	none	none	C11H14NF	179.237	-0.04876	ChemrytIQ
100010-00-2	none	none	none	C20H23NO5	357.405	-3.7157	ChemrytIQ