palladium(2+);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid

C48H28N4O8Pd — CID 56972894

IUPACpalladium(2+);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)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.[Pd+2]
InChIInChI=1S/C48H30N4O8.Pd/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58;/h1-24H,(H6,49,50,51,52,53,54,55,56,57,58,59,60);/q;+2/p-2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyPRCLVHYMQQEINC-DAJBKUBHSA-L
MW895.19 g/mol
LogP9.37
Rot. Bonds8

About palladium(2+);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid

palladium(2+);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid (PubChem CID 56972894) has the molecular formula C48H28N4O8Pd and a molecular weight of 895.19 g/mol. Its IUPAC name is palladium(2+);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid.

Molecular Properties

Compound Namepalladium(2+);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid
PubChem CID56972894
Molecular FormulaC48H28N4O8Pd
Molecular Weight895.19 g/mol
Exact Mass894.09
IUPAC Namepalladium(2+);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)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.[Pd+2]
InChIInChI=1S/C48H30N4O8.Pd/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58;/h1-24H,(H6,49,50,51,52,53,54,55,56,57,58,59,60);/q;+2/p-2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyPRCLVHYMQQEINC-DAJBKUBHSA-L
XLogP9.37
TPSA203.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.19
LogP ≤ 59.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of palladium(2+);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid?
The IUPAC name of palladium(2+);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid (CID 56972894) is palladium(2+);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid.
What is the SMILES notation for palladium(2+);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid?
The canonical SMILES for palladium(2+);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid is O=C(O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)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.[Pd+2].
What is the InChIKey of palladium(2+);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid?
The InChIKey is PRCLVHYMQQEINC-DAJBKUBHSA-L. The full InChI is InChI=1S/C48H30N4O8.Pd/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58;/h1-24H,(H6,49,50,51,52,53,54,55,56,57,58,59,60);/q;+2/p-2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;.
What are the key properties of palladium(2+);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid?
palladium(2+);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid has a molecular weight of 895.19 g/mol, XLogP of 9.37, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for palladium(2+);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid is sourced from PubChem (CID 56972894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).