zinc 5-(4-methylsulfanylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide

C54H48N4SZn — CID 10700756

IUPACzinc 5-(4-methylsulfanylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide
SMILESCSc1ccc(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([n-]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C54H48N4S.Zn/c1-29-23-32(4)48(33(5)24-29)52-42-17-15-40(55-42)51(38-11-13-39(59-10)14-12-38)41-16-18-43(56-41)53(49-34(6)25-30(2)26-35(49)7)45-20-22-47(58-45)54(46-21-19-44(52)57-46)50-36(8)27-31(3)28-37(50)9;/h11-28H,1-10H3;/q-2;+2/b51-40-,51-41-,52-42+,52-44+,53-43+,53-45+,54-46+,54-47+;
InChIKeyNGZLYQFSJCXGRU-XRBKZUQKSA-N
MW850.46 g/mol
LogP14.08
Rot. Bonds5

About zinc 5-(4-methylsulfanylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide

zinc 5-(4-methylsulfanylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide (PubChem CID 10700756) has the molecular formula C54H48N4SZn and a molecular weight of 850.46 g/mol. Its IUPAC name is zinc 5-(4-methylsulfanylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide.

Molecular Properties

Compound Namezinc 5-(4-methylsulfanylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide
PubChem CID10700756
Molecular FormulaC54H48N4SZn
Molecular Weight850.46 g/mol
Exact Mass848.29
IUPAC Namezinc 5-(4-methylsulfanylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide
SMILESCSc1ccc(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([n-]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C54H48N4S.Zn/c1-29-23-32(4)48(33(5)24-29)52-42-17-15-40(55-42)51(38-11-13-39(59-10)14-12-38)41-16-18-43(56-41)53(49-34(6)25-30(2)26-35(49)7)45-20-22-47(58-45)54(46-21-19-44(52)57-46)50-36(8)27-31(3)28-37(50)9;/h11-28H,1-10H3;/q-2;+2/b51-40-,51-41-,52-42+,52-44+,53-43+,53-45+,54-46+,54-47+;
InChIKeyNGZLYQFSJCXGRU-XRBKZUQKSA-N
XLogP14.08
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.46
LogP ≤ 514.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc 5-(4-methylsulfanylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide?
The IUPAC name of zinc 5-(4-methylsulfanylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide (CID 10700756) is zinc 5-(4-methylsulfanylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide.
What is the SMILES notation for zinc 5-(4-methylsulfanylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide?
The canonical SMILES for zinc 5-(4-methylsulfanylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide is CSc1ccc(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([n-]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2].
What is the InChIKey of zinc 5-(4-methylsulfanylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide?
The InChIKey is NGZLYQFSJCXGRU-XRBKZUQKSA-N. The full InChI is InChI=1S/C54H48N4S.Zn/c1-29-23-32(4)48(33(5)24-29)52-42-17-15-40(55-42)51(38-11-13-39(59-10)14-12-38)41-16-18-43(56-41)53(49-34(6)25-30(2)26-35(49)7)45-20-22-47(58-45)54(46-21-19-44(52)57-46)50-36(8)27-31(3)28-37(50)9;/h11-28H,1-10H3;/q-2;+2/b51-40-,51-41-,52-42+,52-44+,53-43+,53-45+,54-46+,54-47+;.
What are the key properties of zinc 5-(4-methylsulfanylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide?
zinc 5-(4-methylsulfanylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide has a molecular weight of 850.46 g/mol, XLogP of 14.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 5-(4-methylsulfanylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide is sourced from PubChem (CID 10700756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).