zinc 4-[10-(4-carboxyphenyl)-15,20-bis(5-hexylthiophen-2-yl)porphyrin-21,23-diid-5-yl]benzoic acid

C54H48N4O4S2Zn — CID 139213552

IUPACzinc 4-[10-(4-carboxyphenyl)-15,20-bis(5-hexylthiophen-2-yl)porphyrin-21,23-diid-5-yl]benzoic acid
SMILESCCCCCCc1ccc(-c2c3nc(c(-c4ccc(CCCCCC)s4)c4ccc([n-]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)s1.[Zn+2]
InChIInChI=1S/C54H50N4O4S2.Zn/c1-3-5-7-9-11-37-21-31-47(63-37)51-43-27-25-41(56-43)49(33-13-17-35(18-14-33)53(59)60)39-23-24-40(55-39)50(34-15-19-36(20-16-34)54(61)62)42-26-28-44(57-42)52(46-30-29-45(51)58-46)48-32-22-38(64-48)12-10-8-6-4-2;/h13-32H,3-12H2,1-2H3,(H4,55,56,57,58,59,60,61,62);/q;+2/p-2/b49-39-,49-41-,50-40-,50-42-,51-43+,51-45+,52-44+,52-46+;
InChIKeyGDQRZILTSHGBFE-XJAJYACQSA-L
MW946.53 g/mol
LogP14.34
Rot. Bonds16

About zinc 4-[10-(4-carboxyphenyl)-15,20-bis(5-hexylthiophen-2-yl)porphyrin-21,23-diid-5-yl]benzoic acid

zinc 4-[10-(4-carboxyphenyl)-15,20-bis(5-hexylthiophen-2-yl)porphyrin-21,23-diid-5-yl]benzoic acid (PubChem CID 139213552) has the molecular formula C54H48N4O4S2Zn and a molecular weight of 946.53 g/mol. Its IUPAC name is zinc 4-[10-(4-carboxyphenyl)-15,20-bis(5-hexylthiophen-2-yl)porphyrin-21,23-diid-5-yl]benzoic acid.

Molecular Properties

Compound Namezinc 4-[10-(4-carboxyphenyl)-15,20-bis(5-hexylthiophen-2-yl)porphyrin-21,23-diid-5-yl]benzoic acid
PubChem CID139213552
Molecular FormulaC54H48N4O4S2Zn
Molecular Weight946.53 g/mol
Exact Mass944.24
IUPAC Namezinc 4-[10-(4-carboxyphenyl)-15,20-bis(5-hexylthiophen-2-yl)porphyrin-21,23-diid-5-yl]benzoic acid
SMILESCCCCCCc1ccc(-c2c3nc(c(-c4ccc(CCCCCC)s4)c4ccc([n-]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)s1.[Zn+2]
InChIInChI=1S/C54H50N4O4S2.Zn/c1-3-5-7-9-11-37-21-31-47(63-37)51-43-27-25-41(56-43)49(33-13-17-35(18-14-33)53(59)60)39-23-24-40(55-39)50(34-15-19-36(20-16-34)54(61)62)42-26-28-44(57-42)52(46-30-29-45(51)58-46)48-32-22-38(64-48)12-10-8-6-4-2;/h13-32H,3-12H2,1-2H3,(H4,55,56,57,58,59,60,61,62);/q;+2/p-2/b49-39-,49-41-,50-40-,50-42-,51-43+,51-45+,52-44+,52-46+;
InChIKeyGDQRZILTSHGBFE-XJAJYACQSA-L
XLogP14.34
TPSA128.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.53
LogP ≤ 514.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(5,7-dimethyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid
CID 10521602
3-[2-Methyl-5-(4-methylcyclohexyl)pyrrol-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 118707991
4-[5-Cyano-4-(2-thienyl)-6-(2-thienylmethylthio)-2-pyridyl]benzoic acid
CID 3531968
3-(2-Cyclohexyl-5-methylpyrrol-1-yl)-5-phenylthiophene-2-carboxylic acid
CID 118707992
4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]pyrrol-1-yl]methyl]benzoic acid
CID 9932083
4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]pyrrol-1-yl]methyl]naphthalene-1-carboxylic acid
CID 44212153
5-[3-[5-Fluoro-1-(4-hexylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid
CID 59202162
4-[4-[2-[2-(4-Carboxyphenyl)-5-methyl-1,3-thiazol-4-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]benzoic acid
CID 139810102
4-[(3-Cyano-4,6-di(2-thienyl)-2-pyridylthio)methyl]benzoic acid
CID 3372165
ZINC 4-(15-phenylporphyrin-22,24-diid-5-yl)benzoic acid
CID 139592458
4-[5-(1,3-Benzothiazol-2-yl)thiophen-2-yl]benzoic acid
CID 15192722
(4-Carboxyphenyl)-2,5-di(2-thienyl)pyrrole
CID 129873834

Frequently Asked Questions

What is the IUPAC name of zinc 4-[10-(4-carboxyphenyl)-15,20-bis(5-hexylthiophen-2-yl)porphyrin-21,23-diid-5-yl]benzoic acid?
The IUPAC name of zinc 4-[10-(4-carboxyphenyl)-15,20-bis(5-hexylthiophen-2-yl)porphyrin-21,23-diid-5-yl]benzoic acid (CID 139213552) is zinc 4-[10-(4-carboxyphenyl)-15,20-bis(5-hexylthiophen-2-yl)porphyrin-21,23-diid-5-yl]benzoic acid.
What is the SMILES notation for zinc 4-[10-(4-carboxyphenyl)-15,20-bis(5-hexylthiophen-2-yl)porphyrin-21,23-diid-5-yl]benzoic acid?
The canonical SMILES for zinc 4-[10-(4-carboxyphenyl)-15,20-bis(5-hexylthiophen-2-yl)porphyrin-21,23-diid-5-yl]benzoic acid is CCCCCCc1ccc(-c2c3nc(c(-c4ccc(CCCCCC)s4)c4ccc([n-]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)s1.[Zn+2].
What is the InChIKey of zinc 4-[10-(4-carboxyphenyl)-15,20-bis(5-hexylthiophen-2-yl)porphyrin-21,23-diid-5-yl]benzoic acid?
The InChIKey is GDQRZILTSHGBFE-XJAJYACQSA-L. The full InChI is InChI=1S/C54H50N4O4S2.Zn/c1-3-5-7-9-11-37-21-31-47(63-37)51-43-27-25-41(56-43)49(33-13-17-35(18-14-33)53(59)60)39-23-24-40(55-39)50(34-15-19-36(20-16-34)54(61)62)42-26-28-44(57-42)52(46-30-29-45(51)58-46)48-32-22-38(64-48)12-10-8-6-4-2;/h13-32H,3-12H2,1-2H3,(H4,55,56,57,58,59,60,61,62);/q;+2/p-2/b49-39-,49-41-,50-40-,50-42-,51-43+,51-45+,52-44+,52-46+;.
What are the key properties of zinc 4-[10-(4-carboxyphenyl)-15,20-bis(5-hexylthiophen-2-yl)porphyrin-21,23-diid-5-yl]benzoic acid?
zinc 4-[10-(4-carboxyphenyl)-15,20-bis(5-hexylthiophen-2-yl)porphyrin-21,23-diid-5-yl]benzoic acid has a molecular weight of 946.53 g/mol, XLogP of 14.34, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 4-[10-(4-carboxyphenyl)-15,20-bis(5-hexylthiophen-2-yl)porphyrin-21,23-diid-5-yl]benzoic acid is sourced from PubChem (CID 139213552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).