4-(15-phenylporphyrin-22,24-diid-5-yl)benzoic acid;zinc

C33H20N4O2Zn-2 — CID 137348805

IUPAC4-(15-phenylporphyrin-22,24-diid-5-yl)benzoic acid;zinc
SMILESO=C(O)c1ccc(-c2c3nc(cc4ccc([n-]4)c(-c4ccccc4)c4nc(cc5ccc2[n-]5)C=C4)C=C3)cc1.[Zn]
InChIInChI=1S/C33H21N4O2.Zn/c38-33(39)22-8-6-21(7-9-22)32-29-16-12-25(36-29)18-23-10-14-27(34-23)31(20-4-2-1-3-5-20)28-15-11-24(35-28)19-26-13-17-30(32)37-26;/h1-19H,(H2-,34,35,36,37,38,39);/q-1;/p-1/b23-18-,24-19-,25-18-,26-19-,31-27-,31-28-,32-29-,32-30-;
InChIKeyZQWVUSSZQHSCII-LTTHWXANSA-M
MW569.94 g/mol
LogP6.94
Rot. Bonds3

About 4-(15-phenylporphyrin-22,24-diid-5-yl)benzoic acid;zinc

4-(15-phenylporphyrin-22,24-diid-5-yl)benzoic acid;zinc (PubChem CID 137348805) has the molecular formula C33H20N4O2Zn-2 and a molecular weight of 569.94 g/mol. Its IUPAC name is 4-(15-phenylporphyrin-22,24-diid-5-yl)benzoic acid;zinc.

Molecular Properties

Compound Name4-(15-phenylporphyrin-22,24-diid-5-yl)benzoic acid;zinc
PubChem CID137348805
Molecular FormulaC33H20N4O2Zn-2
Molecular Weight569.94 g/mol
Exact Mass568.09
IUPAC Name4-(15-phenylporphyrin-22,24-diid-5-yl)benzoic acid;zinc
SMILESO=C(O)c1ccc(-c2c3nc(cc4ccc([n-]4)c(-c4ccccc4)c4nc(cc5ccc2[n-]5)C=C4)C=C3)cc1.[Zn]
InChIInChI=1S/C33H21N4O2.Zn/c38-33(39)22-8-6-21(7-9-22)32-29-16-12-25(36-29)18-23-10-14-27(34-23)31(20-4-2-1-3-5-20)28-15-11-24(35-28)19-26-13-17-30(32)37-26;/h1-19H,(H2-,34,35,36,37,38,39);/q-1;/p-1/b23-18-,24-19-,25-18-,26-19-,31-27-,31-28-,32-29-,32-30-;
InChIKeyZQWVUSSZQHSCII-LTTHWXANSA-M
XLogP6.94
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.94
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 954343
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3-[2-(2-carboxyethyl)-5-phenyl-1H-pyrrol-1-yl]benzoic acid
CID 954366
2-methyl-1,5-diphenyl-1H-pyrrole-3-carboxylic acid
CID 2735512
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CID 44275188
4-[6-(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]benzoic acid
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manganese(III)-tetrakis(4-benzoic acid)porphyrin
CID 135961166
1-(3-Carboxyphenyl)-2-phenyl-4,5,6,7-tetrahydroindole
CID 12270273
CID 16667712
CID 16667712

Frequently Asked Questions

What is the IUPAC name of 4-(15-phenylporphyrin-22,24-diid-5-yl)benzoic acid;zinc?
The IUPAC name of 4-(15-phenylporphyrin-22,24-diid-5-yl)benzoic acid;zinc (CID 137348805) is 4-(15-phenylporphyrin-22,24-diid-5-yl)benzoic acid;zinc.
What is the SMILES notation for 4-(15-phenylporphyrin-22,24-diid-5-yl)benzoic acid;zinc?
The canonical SMILES for 4-(15-phenylporphyrin-22,24-diid-5-yl)benzoic acid;zinc is O=C(O)c1ccc(-c2c3nc(cc4ccc([n-]4)c(-c4ccccc4)c4nc(cc5ccc2[n-]5)C=C4)C=C3)cc1.[Zn].
What is the InChIKey of 4-(15-phenylporphyrin-22,24-diid-5-yl)benzoic acid;zinc?
The InChIKey is ZQWVUSSZQHSCII-LTTHWXANSA-M. The full InChI is InChI=1S/C33H21N4O2.Zn/c38-33(39)22-8-6-21(7-9-22)32-29-16-12-25(36-29)18-23-10-14-27(34-23)31(20-4-2-1-3-5-20)28-15-11-24(35-28)19-26-13-17-30(32)37-26;/h1-19H,(H2-,34,35,36,37,38,39);/q-1;/p-1/b23-18-,24-19-,25-18-,26-19-,31-27-,31-28-,32-29-,32-30-;.
What are the key properties of 4-(15-phenylporphyrin-22,24-diid-5-yl)benzoic acid;zinc?
4-(15-phenylporphyrin-22,24-diid-5-yl)benzoic acid;zinc has a molecular weight of 569.94 g/mol, XLogP of 6.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(15-phenylporphyrin-22,24-diid-5-yl)benzoic acid;zinc is sourced from PubChem (CID 137348805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).