4-[(9Z,15Z,19Z)-10,15,20-tris(4-carboxyphenyl)-4,22,23,24-tetrahydroporphyrin-5-yl]benzoic acid

C48H32N4O8 — CID 123916616

IUPAC4-[(9Z,15Z,19Z)-10,15,20-tris(4-carboxyphenyl)-4,22,23,24-tetrahydroporphyrin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(C2=c3cc/c([nH]3)=C(\c3ccc(C(=O)O)cc3)c3ccc([nH]3)/C(c3ccc(C(=O)O)cc3)=c3/cc/c([nH]3)=C(\c3ccc(C(=O)O)cc3)C3=NC2C=C3)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/h1-24,33,50-52H,(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b41-34?,42-37-,43-36-,44-39-
InChIKeyKYFOKOSRCMGCDY-RPJFESMYSA-N
MW792.80 g/mol
LogP4.75
Rot. Bonds8

About 4-[(9Z,15Z,19Z)-10,15,20-tris(4-carboxyphenyl)-4,22,23,24-tetrahydroporphyrin-5-yl]benzoic acid

4-[(9Z,15Z,19Z)-10,15,20-tris(4-carboxyphenyl)-4,22,23,24-tetrahydroporphyrin-5-yl]benzoic acid (PubChem CID 123916616) has the molecular formula C48H32N4O8 and a molecular weight of 792.80 g/mol. Its IUPAC name is 4-[(9Z,15Z,19Z)-10,15,20-tris(4-carboxyphenyl)-4,22,23,24-tetrahydroporphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[(9Z,15Z,19Z)-10,15,20-tris(4-carboxyphenyl)-4,22,23,24-tetrahydroporphyrin-5-yl]benzoic acid
PubChem CID123916616
Molecular FormulaC48H32N4O8
Molecular Weight792.80 g/mol
Exact Mass792.22
IUPAC Name4-[(9Z,15Z,19Z)-10,15,20-tris(4-carboxyphenyl)-4,22,23,24-tetrahydroporphyrin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(C2=c3cc/c([nH]3)=C(\c3ccc(C(=O)O)cc3)c3ccc([nH]3)/C(c3ccc(C(=O)O)cc3)=c3/cc/c([nH]3)=C(\c3ccc(C(=O)O)cc3)C3=NC2C=C3)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/h1-24,33,50-52H,(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b41-34?,42-37-,43-36-,44-39-
InChIKeyKYFOKOSRCMGCDY-RPJFESMYSA-N
XLogP4.75
TPSA208.93 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.80
LogP ≤ 54.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Analyze 4-[(9Z,15Z,19Z)-10,15,20-tris(4-carboxyphenyl)-4,22,23,24-tetrahydroporphyrin-5-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[10,15,20-tris(4-carboxyphenyl)-4,21,22,24-tetrahydroporphyrin-5-yl]benzoic acid
CID 162272184
4-[(5Z,10Z,14Z,19Z)-10,15,20-tris(4-carboxyphenyl)-1,4,21,23-tetrahydroporphyrin-5-yl]benzoic acid
CID 24870818
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
4-[(10Z)-10,20-bis(4-hydroxyphenyl)-15-(4-methylphenyl)-4,5,19,20,22,23-hexahydroporphyrin-5-yl]phenol
CID 158155383
4-[(1Z,5Z,9Z,14Z)-10,15,20-tris(4-hydroxyphenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenol
CID 3001854
[4-[10,15,20-tris(4-phosphonophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]phosphonic acid
CID 57074987
iron(3+);5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin;trichloride
CID 159454747
N-(3-trimethoxysilylpropyl)-4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzamide
CID 123343562
N-(4-trimethoxysilylphenyl)-4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzamide
CID 123608768
dimethyl (2S,3R,4R)-1-methyl-2-[(4Z,10Z,14Z,19Z)-5,10,15,20-tetraphenyl-1,6,21,23-tetrahydroporphyrin-2-yl]pyrrolidine-3,4-dicarboxylate
CID 10941931
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

Frequently Asked Questions

What is the IUPAC name of 4-[(9Z,15Z,19Z)-10,15,20-tris(4-carboxyphenyl)-4,22,23,24-tetrahydroporphyrin-5-yl]benzoic acid?
The IUPAC name of 4-[(9Z,15Z,19Z)-10,15,20-tris(4-carboxyphenyl)-4,22,23,24-tetrahydroporphyrin-5-yl]benzoic acid (CID 123916616) is 4-[(9Z,15Z,19Z)-10,15,20-tris(4-carboxyphenyl)-4,22,23,24-tetrahydroporphyrin-5-yl]benzoic acid.
What is the SMILES notation for 4-[(9Z,15Z,19Z)-10,15,20-tris(4-carboxyphenyl)-4,22,23,24-tetrahydroporphyrin-5-yl]benzoic acid?
The canonical SMILES for 4-[(9Z,15Z,19Z)-10,15,20-tris(4-carboxyphenyl)-4,22,23,24-tetrahydroporphyrin-5-yl]benzoic acid is O=C(O)c1ccc(C2=c3cc/c([nH]3)=C(\c3ccc(C(=O)O)cc3)c3ccc([nH]3)/C(c3ccc(C(=O)O)cc3)=c3/cc/c([nH]3)=C(\c3ccc(C(=O)O)cc3)C3=NC2C=C3)cc1.
What is the InChIKey of 4-[(9Z,15Z,19Z)-10,15,20-tris(4-carboxyphenyl)-4,22,23,24-tetrahydroporphyrin-5-yl]benzoic acid?
The InChIKey is KYFOKOSRCMGCDY-RPJFESMYSA-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/h1-24,33,50-52H,(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b41-34?,42-37-,43-36-,44-39-.
What are the key properties of 4-[(9Z,15Z,19Z)-10,15,20-tris(4-carboxyphenyl)-4,22,23,24-tetrahydroporphyrin-5-yl]benzoic acid?
4-[(9Z,15Z,19Z)-10,15,20-tris(4-carboxyphenyl)-4,22,23,24-tetrahydroporphyrin-5-yl]benzoic acid has a molecular weight of 792.80 g/mol, XLogP of 4.75, 8 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9Z,15Z,19Z)-10,15,20-tris(4-carboxyphenyl)-4,22,23,24-tetrahydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 123916616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).