4-[15,20-bis(4-carboxyphenyl)-10-[4-(dihydroxymethylidene)cyclohexa-2,5-dien-1-ylidene]-23H-porphyrin-5-yl]benzoic acid

C48H30N4O8 — CID 135764910

IUPAC4-[15,20-bis(4-carboxyphenyl)-10-[4-(dihydroxymethylidene)cyclohexa-2,5-dien-1-ylidene]-23H-porphyrin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(/C2=C3\C=CC(=N3)C(=c3ccc(=C(O)O)cc3)c3ccc([nH]3)/C(c3ccc(C(=O)O)cc3)=C3/C=CC(=N3)/C(c3ccc(C(=O)O)cc3)=C3/C=CC2=N3)cc1
InChIInChI=1S/C48H30N4O8/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/h1-24,49,53-54H,(H,55,56)(H,57,58)(H,59,60)/b42-37-,43-36-,44-40-
InChIKeyPMRKGZCREFOIIV-PHKDAKAESA-N
MW790.79 g/mol
LogP7.12
Rot. Bonds6

About 4-[15,20-bis(4-carboxyphenyl)-10-[4-(dihydroxymethylidene)cyclohexa-2,5-dien-1-ylidene]-23H-porphyrin-5-yl]benzoic acid

4-[15,20-bis(4-carboxyphenyl)-10-[4-(dihydroxymethylidene)cyclohexa-2,5-dien-1-ylidene]-23H-porphyrin-5-yl]benzoic acid (PubChem CID 135764910) has the molecular formula C48H30N4O8 and a molecular weight of 790.79 g/mol. Its IUPAC name is 4-[15,20-bis(4-carboxyphenyl)-10-[4-(dihydroxymethylidene)cyclohexa-2,5-dien-1-ylidene]-23H-porphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[15,20-bis(4-carboxyphenyl)-10-[4-(dihydroxymethylidene)cyclohexa-2,5-dien-1-ylidene]-23H-porphyrin-5-yl]benzoic acid
PubChem CID135764910
Molecular FormulaC48H30N4O8
Molecular Weight790.79 g/mol
Exact Mass790.21
IUPAC Name4-[15,20-bis(4-carboxyphenyl)-10-[4-(dihydroxymethylidene)cyclohexa-2,5-dien-1-ylidene]-23H-porphyrin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(/C2=C3\C=CC(=N3)C(=c3ccc(=C(O)O)cc3)c3ccc([nH]3)/C(c3ccc(C(=O)O)cc3)=C3/C=CC(=N3)/C(c3ccc(C(=O)O)cc3)=C3/C=CC2=N3)cc1
InChIInChI=1S/C48H30N4O8/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/h1-24,49,53-54H,(H,55,56)(H,57,58)(H,59,60)/b42-37-,43-36-,44-40-
InChIKeyPMRKGZCREFOIIV-PHKDAKAESA-N
XLogP7.12
TPSA205.23 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.79
LogP ≤ 57.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

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
methyl 4-[15-[4-[hydroxy(methoxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-10,20-bis(2,4,6-trimethylphenyl)-23H-porphyrin-5-yl]benzoate
CID 135756275
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
(5Z,14Z,19Z)-10,10-dimethyl-5,15,20-triphenyl-21H-porphyrin
CID 136832644
4-[(9Z,15Z,19Z)-10,15,20-tris(4-carboxyphenyl)-4,22,23,24-tetrahydroporphyrin-5-yl]benzoic acid
CID 123916616
4-(10,15,20-triphenyl-23,24-dihydro-21H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-one
CID 51353535
3-[4-[10,15,20-tris[1-(3-sulfopropyl)pyridin-1-ium-4-yl]-21H-porphyrin-5-ylidene]-1-pyridinyl]propane-1-sulfonic acid
CID 136801123
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
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-23H-porphyrin-5-ylidene]-1-pyridinyl]pentanamide
CID 135803960
4-[10-(4-aminophenyl)-15,20-diphenylporphyrin-5-yl]aniline
CID 174830823
4-[5-(4-tert-butylphenyl)-1H-pyrrol-2-yl]benzoic acid
CID 170555585

Frequently Asked Questions

What is the IUPAC name of 4-[15,20-bis(4-carboxyphenyl)-10-[4-(dihydroxymethylidene)cyclohexa-2,5-dien-1-ylidene]-23H-porphyrin-5-yl]benzoic acid?
The IUPAC name of 4-[15,20-bis(4-carboxyphenyl)-10-[4-(dihydroxymethylidene)cyclohexa-2,5-dien-1-ylidene]-23H-porphyrin-5-yl]benzoic acid (CID 135764910) is 4-[15,20-bis(4-carboxyphenyl)-10-[4-(dihydroxymethylidene)cyclohexa-2,5-dien-1-ylidene]-23H-porphyrin-5-yl]benzoic acid.
What is the SMILES notation for 4-[15,20-bis(4-carboxyphenyl)-10-[4-(dihydroxymethylidene)cyclohexa-2,5-dien-1-ylidene]-23H-porphyrin-5-yl]benzoic acid?
The canonical SMILES for 4-[15,20-bis(4-carboxyphenyl)-10-[4-(dihydroxymethylidene)cyclohexa-2,5-dien-1-ylidene]-23H-porphyrin-5-yl]benzoic acid is O=C(O)c1ccc(/C2=C3\C=CC(=N3)C(=c3ccc(=C(O)O)cc3)c3ccc([nH]3)/C(c3ccc(C(=O)O)cc3)=C3/C=CC(=N3)/C(c3ccc(C(=O)O)cc3)=C3/C=CC2=N3)cc1.
What is the InChIKey of 4-[15,20-bis(4-carboxyphenyl)-10-[4-(dihydroxymethylidene)cyclohexa-2,5-dien-1-ylidene]-23H-porphyrin-5-yl]benzoic acid?
The InChIKey is PMRKGZCREFOIIV-PHKDAKAESA-N. The full InChI is InChI=1S/C48H30N4O8/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/h1-24,49,53-54H,(H,55,56)(H,57,58)(H,59,60)/b42-37-,43-36-,44-40-.
What are the key properties of 4-[15,20-bis(4-carboxyphenyl)-10-[4-(dihydroxymethylidene)cyclohexa-2,5-dien-1-ylidene]-23H-porphyrin-5-yl]benzoic acid?
4-[15,20-bis(4-carboxyphenyl)-10-[4-(dihydroxymethylidene)cyclohexa-2,5-dien-1-ylidene]-23H-porphyrin-5-yl]benzoic acid has a molecular weight of 790.79 g/mol, XLogP of 7.12, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[15,20-bis(4-carboxyphenyl)-10-[4-(dihydroxymethylidene)cyclohexa-2,5-dien-1-ylidene]-23H-porphyrin-5-yl]benzoic acid is sourced from PubChem (CID 135764910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).