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

C48H32N4O4Zn — CID 139213555

IUPACzinc 4-[10-(4-carboxyphenyl)-15,20-bis(4-methylphenyl)porphyrin-21,23-diid-5-yl]benzoic acid
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([n-]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C48H34N4O4.Zn/c1-27-3-7-29(8-4-27)43-35-19-20-36(49-35)44(30-9-5-28(2)6-10-30)38-22-24-40(51-38)46(32-13-17-34(18-14-32)48(55)56)42-26-25-41(52-42)45(39-23-21-37(43)50-39)31-11-15-33(16-12-31)47(53)54;/h3-26H,1-2H3,(H4,49,50,51,52,53,54,55,56);/q;+2/p-2/b43-35-,43-37-,44-36-,44-38-,45-39-,45-41-,46-40-,46-42-;
InChIKeyGACNEIUPEPABEQ-ZNCOPPMJSA-L
MW794.20 g/mol
LogP10.59
Rot. Bonds6

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

zinc 4-[10-(4-carboxyphenyl)-15,20-bis(4-methylphenyl)porphyrin-21,23-diid-5-yl]benzoic acid (PubChem CID 139213555) has the molecular formula C48H32N4O4Zn and a molecular weight of 794.20 g/mol. Its IUPAC name is zinc 4-[10-(4-carboxyphenyl)-15,20-bis(4-methylphenyl)porphyrin-21,23-diid-5-yl]benzoic acid.

Molecular Properties

Compound Namezinc 4-[10-(4-carboxyphenyl)-15,20-bis(4-methylphenyl)porphyrin-21,23-diid-5-yl]benzoic acid
PubChem CID139213555
Molecular FormulaC48H32N4O4Zn
Molecular Weight794.20 g/mol
Exact Mass792.17
IUPAC Namezinc 4-[10-(4-carboxyphenyl)-15,20-bis(4-methylphenyl)porphyrin-21,23-diid-5-yl]benzoic acid
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([n-]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C48H34N4O4.Zn/c1-27-3-7-29(8-4-27)43-35-19-20-36(49-35)44(30-9-5-28(2)6-10-30)38-22-24-40(51-38)46(32-13-17-34(18-14-32)48(55)56)42-26-25-41(52-42)45(39-23-21-37(43)50-39)31-11-15-33(16-12-31)47(53)54;/h3-26H,1-2H3,(H4,49,50,51,52,53,54,55,56);/q;+2/p-2/b43-35-,43-37-,44-36-,44-38-,45-39-,45-41-,46-40-,46-42-;
InChIKeyGACNEIUPEPABEQ-ZNCOPPMJSA-L
XLogP10.59
TPSA128.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.20
LogP ≤ 510.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[10-(4-carboxyphenyl)-15,20-bis(4-methylphenyl)porphyrin-21,23-diid-5-yl]benzoic acid?
The IUPAC name of zinc 4-[10-(4-carboxyphenyl)-15,20-bis(4-methylphenyl)porphyrin-21,23-diid-5-yl]benzoic acid (CID 139213555) is zinc 4-[10-(4-carboxyphenyl)-15,20-bis(4-methylphenyl)porphyrin-21,23-diid-5-yl]benzoic acid.
What is the SMILES notation for zinc 4-[10-(4-carboxyphenyl)-15,20-bis(4-methylphenyl)porphyrin-21,23-diid-5-yl]benzoic acid?
The canonical SMILES for zinc 4-[10-(4-carboxyphenyl)-15,20-bis(4-methylphenyl)porphyrin-21,23-diid-5-yl]benzoic acid is Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([n-]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2].
What is the InChIKey of zinc 4-[10-(4-carboxyphenyl)-15,20-bis(4-methylphenyl)porphyrin-21,23-diid-5-yl]benzoic acid?
The InChIKey is GACNEIUPEPABEQ-ZNCOPPMJSA-L. The full InChI is InChI=1S/C48H34N4O4.Zn/c1-27-3-7-29(8-4-27)43-35-19-20-36(49-35)44(30-9-5-28(2)6-10-30)38-22-24-40(51-38)46(32-13-17-34(18-14-32)48(55)56)42-26-25-41(52-42)45(39-23-21-37(43)50-39)31-11-15-33(16-12-31)47(53)54;/h3-26H,1-2H3,(H4,49,50,51,52,53,54,55,56);/q;+2/p-2/b43-35-,43-37-,44-36-,44-38-,45-39-,45-41-,46-40-,46-42-;.
What are the key properties of zinc 4-[10-(4-carboxyphenyl)-15,20-bis(4-methylphenyl)porphyrin-21,23-diid-5-yl]benzoic acid?
zinc 4-[10-(4-carboxyphenyl)-15,20-bis(4-methylphenyl)porphyrin-21,23-diid-5-yl]benzoic acid has a molecular weight of 794.20 g/mol, XLogP of 10.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 4-[10-(4-carboxyphenyl)-15,20-bis(4-methylphenyl)porphyrin-21,23-diid-5-yl]benzoic acid is sourced from PubChem (CID 139213555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).