copper 4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate

C48H24CuN4O8-4 — CID 166595058

IUPACcopper 4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate
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.[Cu+2]
InChIInChI=1S/C48H30N4O8.Cu/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-6/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyJFJHHBUSDSQBFW-DAJBKUBHSA-H
MW848.29 g/mol
LogP4.03
Rot. Bonds8

About copper 4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate

copper 4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate (PubChem CID 166595058) has the molecular formula C48H24CuN4O8-4 and a molecular weight of 848.29 g/mol. Its IUPAC name is copper 4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate.

Molecular Properties

Compound Namecopper 4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate
PubChem CID166595058
Molecular FormulaC48H24CuN4O8-4
Molecular Weight848.29 g/mol
Exact Mass847.09
IUPAC Namecopper 4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate
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.[Cu+2]
InChIInChI=1S/C48H30N4O8.Cu/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-6/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyJFJHHBUSDSQBFW-DAJBKUBHSA-H
XLogP4.03
TPSA214.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500848.29
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

manganese(3+);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid;chloride
CID 16667712
iron(2+);methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate
CID 3915024
palladium;4-[2,7,17-tris(4-carboxyphenyl)-21,22-diaza-23-azanidapentacyclo[16.2.1.13,6.18,11.013,16]tricosa-1(21),2,4,6,8(22),9,11,13(16),14,17,19-undecaen-12-yl]benzoic acid
CID 172878400
palladium(2+);4-[10,15,20-tris(4-sulfophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonic acid
CID 503043
dicopper;6,11,16,25,30,35-hexakis-phenyl-40,41,44,45-tetraza-39,42,43,46-tetrazanidanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5,7(45),8,10,12(44),13,15,17,19,21,23,25,27,29(41),30,32,34(40),35,37-henicosaene
CID 140772135
copper 5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide
CID 12073185
copper 4-[10,15,20-tris(4-aminophenyl)porphyrin-22,24-diid-5-yl]aniline
CID 154728535
copper(1+);4-[10,15,20-tris(4-carboxyphenyl)-21H-porphyrin-23-id-5-yl]benzoic acid
CID 91866398
CID 140777617
CID 140777617
osmium(2+);5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide
CID 10213009
gold;methyl 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzoate
CID 162468799
copper 5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide
CID 4040225

Frequently Asked Questions

What is the IUPAC name of copper 4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate?
The IUPAC name of copper 4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate (CID 166595058) is copper 4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate.
What is the SMILES notation for copper 4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate?
The canonical SMILES for copper 4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate 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.[Cu+2].
What is the InChIKey of copper 4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate?
The InChIKey is JFJHHBUSDSQBFW-DAJBKUBHSA-H. The full InChI is InChI=1S/C48H30N4O8.Cu/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-6/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;.
What are the key properties of copper 4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate?
copper 4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate has a molecular weight of 848.29 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper 4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate is sourced from PubChem (CID 166595058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).