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

C33H20N4O2Zn — CID 139592458

IUPACzinc 4-(15-phenylporphyrin-22,24-diid-5-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(cc4ccc([n-]4)c(-c4ccccc4)c4nc(cc5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2]
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;+2/p-1/b23-18-,24-19-,25-18-,26-19-,31-27-,31-28-,32-29-,32-30-;
InChIKeyBQOXGOKXDBIPTM-LTTHWXANSA-M
MW569.94 g/mol
LogP6.94
Rot. Bonds3

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

zinc 4-(15-phenylporphyrin-22,24-diid-5-yl)benzoic acid (PubChem CID 139592458) has the molecular formula C33H20N4O2Zn and a molecular weight of 569.94 g/mol. Its IUPAC name is zinc 4-(15-phenylporphyrin-22,24-diid-5-yl)benzoic acid.

Molecular Properties

Compound Namezinc 4-(15-phenylporphyrin-22,24-diid-5-yl)benzoic acid
PubChem CID139592458
Molecular FormulaC33H20N4O2Zn
Molecular Weight569.94 g/mol
Exact Mass568.09
IUPAC Namezinc 4-(15-phenylporphyrin-22,24-diid-5-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(cc4ccc([n-]4)c(-c4ccccc4)c4nc(cc5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2]
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;+2/p-1/b23-18-,24-19-,25-18-,26-19-,31-27-,31-28-,32-29-,32-30-;
InChIKeyBQOXGOKXDBIPTM-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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Frequently Asked Questions

What is the IUPAC name of zinc 4-(15-phenylporphyrin-22,24-diid-5-yl)benzoic acid?
The IUPAC name of zinc 4-(15-phenylporphyrin-22,24-diid-5-yl)benzoic acid (CID 139592458) is zinc 4-(15-phenylporphyrin-22,24-diid-5-yl)benzoic acid.
What is the SMILES notation for zinc 4-(15-phenylporphyrin-22,24-diid-5-yl)benzoic acid?
The canonical SMILES for zinc 4-(15-phenylporphyrin-22,24-diid-5-yl)benzoic acid is O=C(O)c1ccc(-c2c3nc(cc4ccc([n-]4)c(-c4ccccc4)c4nc(cc5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2].
What is the InChIKey of zinc 4-(15-phenylporphyrin-22,24-diid-5-yl)benzoic acid?
The InChIKey is BQOXGOKXDBIPTM-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;+2/p-1/b23-18-,24-19-,25-18-,26-19-,31-27-,31-28-,32-29-,32-30-;.
What are the key properties of zinc 4-(15-phenylporphyrin-22,24-diid-5-yl)benzoic acid?
zinc 4-(15-phenylporphyrin-22,24-diid-5-yl)benzoic acid 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 zinc 4-(15-phenylporphyrin-22,24-diid-5-yl)benzoic acid is sourced from PubChem (CID 139592458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).