4-[10,15,20-tris(4-carboxyphenyl)-4,21,22,24-tetrahydroporphyrin-5-yl]benzoic acid

C48H32N4O8 — CID 162272184

IUPAC4-[10,15,20-tris(4-carboxyphenyl)-4,21,22,24-tetrahydroporphyrin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(C2=C3C=CC(=N3)C(c3ccc(C(=O)O)cc3)=c3ccc([nH]3)=C(c3ccc(C(=O)O)cc3)C3C=CC(=C(c4ccc(C(=O)O)cc4)c4ccc2[nH]4)N3)cc1
InChIInChI=1S/C48H32N4O8/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/h1-24,33,49-51H,(H,53,54)(H,55,56)(H,57,58)(H,59,60)
InChIKeyOWBDGJANZBXJRN-UHFFFAOYSA-N
MW792.80 g/mol
LogP6.30
Rot. Bonds8

About 4-[10,15,20-tris(4-carboxyphenyl)-4,21,22,24-tetrahydroporphyrin-5-yl]benzoic acid

4-[10,15,20-tris(4-carboxyphenyl)-4,21,22,24-tetrahydroporphyrin-5-yl]benzoic acid (PubChem CID 162272184) has the molecular formula C48H32N4O8 and a molecular weight of 792.80 g/mol. Its IUPAC name is 4-[10,15,20-tris(4-carboxyphenyl)-4,21,22,24-tetrahydroporphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[10,15,20-tris(4-carboxyphenyl)-4,21,22,24-tetrahydroporphyrin-5-yl]benzoic acid
PubChem CID162272184
Molecular FormulaC48H32N4O8
Molecular Weight792.80 g/mol
Exact Mass792.22
IUPAC Name4-[10,15,20-tris(4-carboxyphenyl)-4,21,22,24-tetrahydroporphyrin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(C2=C3C=CC(=N3)C(c3ccc(C(=O)O)cc3)=c3ccc([nH]3)=C(c3ccc(C(=O)O)cc3)C3C=CC(=C(c4ccc(C(=O)O)cc4)c4ccc2[nH]4)N3)cc1
InChIInChI=1S/C48H32N4O8/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/h1-24,33,49-51H,(H,53,54)(H,55,56)(H,57,58)(H,59,60)
InChIKeyOWBDGJANZBXJRN-UHFFFAOYSA-N
XLogP6.30
TPSA205.17 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.80
LogP ≤ 56.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(5Z,10Z,14Z,19Z)-10,15,20-tris(4-carboxyphenyl)-1,4,21,23-tetrahydroporphyrin-5-yl]benzoic acid
CID 24870818
4-[(9Z,15Z,19Z)-10,15,20-tris(4-carboxyphenyl)-4,22,23,24-tetrahydroporphyrin-5-yl]benzoic acid
CID 123916616
4-[15,20-bis(4-carboxyphenyl)-10-[4-(dihydroxymethylidene)cyclohexa-2,5-dien-1-ylidene]-23H-porphyrin-5-yl]benzoic acid
CID 135764910
4-[17-(4-acetylphenyl)-7,12-bis(4-carboxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl]benzoic acid
CID 163973723
7-[4-[(1Z,5Z,9Z,14Z)-10,15,20-tris(4-sulfophenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenyl]heptanoic acid
CID 88658399
(1Z,5Z,9Z,14Z)-20-cyclohexa-1,3-dien-1-yl-5,10,15-triphenyl-4,21,22,24-tetrahydroporphyrin-2-ol
CID 154526848
S-[2-[2-[(4Z,10Z,15Z,19Z)-10,15-bis[2-[(2-acetylsulfanylacetyl)amino]phenyl]-20-(2-methylphenyl)-1,21,22,24-tetrahydroporphyrin-5-yl]anilino]-2-oxoethyl] ethanethioate
CID 166686417
ethane;methyl 4-[(2Z,6Z,11Z)-7,12,17-tripyridin-4-yl-22,23,24,25-tetrazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17,18,20-dodecaen-2-yl]benzoate
CID 176946223
4-(10,15,20-triphenyl-23,24-dihydro-21H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-one
CID 51353535
ethyl (2R)-2-[[2-[(1Z,5Z,9Z,14Z)-15-[2-[(2-butoxycarbonylcyclopropanecarbonyl)amino]-6-[[(2S)-2-butoxycarbonylcyclopropanecarbonyl]amino]phenyl]-10,20-bis(3,5-ditert-butylphenyl)-11,22,23,24-tetrahydroporphyrin-5-yl]-3-[[(1R,2S)-2-ethoxycarbonylcyclopropanecarbonyl]amino]phenyl]carbamoyl]cyclopropane-1-carboxylate
CID 155623705
4-[(5Z,10Z,14Z,19Z)-15-(4-carboxyphenyl)-10,20-bis[4-(2-ethylhexyl)phenyl]-1,2,21,23-tetrahydroporphyrin-5-yl]benzoic acid
CID 163537824
4-[10,15,20-tris(4-aminophenyl)-5,21,22,23-tetrahydroporphyrin-5-yl]aniline
CID 91082782

Frequently Asked Questions

What is the IUPAC name of 4-[10,15,20-tris(4-carboxyphenyl)-4,21,22,24-tetrahydroporphyrin-5-yl]benzoic acid?
The IUPAC name of 4-[10,15,20-tris(4-carboxyphenyl)-4,21,22,24-tetrahydroporphyrin-5-yl]benzoic acid (CID 162272184) is 4-[10,15,20-tris(4-carboxyphenyl)-4,21,22,24-tetrahydroporphyrin-5-yl]benzoic acid.
What is the SMILES notation for 4-[10,15,20-tris(4-carboxyphenyl)-4,21,22,24-tetrahydroporphyrin-5-yl]benzoic acid?
The canonical SMILES for 4-[10,15,20-tris(4-carboxyphenyl)-4,21,22,24-tetrahydroporphyrin-5-yl]benzoic acid is O=C(O)c1ccc(C2=C3C=CC(=N3)C(c3ccc(C(=O)O)cc3)=c3ccc([nH]3)=C(c3ccc(C(=O)O)cc3)C3C=CC(=C(c4ccc(C(=O)O)cc4)c4ccc2[nH]4)N3)cc1.
What is the InChIKey of 4-[10,15,20-tris(4-carboxyphenyl)-4,21,22,24-tetrahydroporphyrin-5-yl]benzoic acid?
The InChIKey is OWBDGJANZBXJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N4O8/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/h1-24,33,49-51H,(H,53,54)(H,55,56)(H,57,58)(H,59,60).
What are the key properties of 4-[10,15,20-tris(4-carboxyphenyl)-4,21,22,24-tetrahydroporphyrin-5-yl]benzoic acid?
4-[10,15,20-tris(4-carboxyphenyl)-4,21,22,24-tetrahydroporphyrin-5-yl]benzoic acid has a molecular weight of 792.80 g/mol, XLogP of 6.30, 8 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,15,20-tris(4-carboxyphenyl)-4,21,22,24-tetrahydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 162272184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).