4-[10-(4-carboxyphenyl)-15,20-bis(4-ethynylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid

C50H30N4O4 — CID 136672732

IUPAC4-[10-(4-carboxyphenyl)-15,20-bis(4-ethynylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESC#Cc1ccc(-c2c3nc(c(-c4ccc(C#C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C50H30N4O4/c1-3-29-5-9-31(10-6-29)45-37-21-22-38(51-37)46(32-11-7-30(4-2)8-12-32)40-24-26-42(53-40)48(34-15-19-36(20-16-34)50(57)58)44-28-27-43(54-44)47(41-25-23-39(45)52-41)33-13-17-35(18-14-33)49(55)56/h1-2,5-28,52-53H,(H,55,56)(H,57,58)/b45-37-,45-39-,46-38-,46-40-,47-41-,47-43-,48-42-,48-44-
InChIKeyHXJCCSZGKLXXNA-DKVILZSDSA-N
MW750.81 g/mol
LogP10.68
Rot. Bonds6

About 4-[10-(4-carboxyphenyl)-15,20-bis(4-ethynylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid

4-[10-(4-carboxyphenyl)-15,20-bis(4-ethynylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid (PubChem CID 136672732) has the molecular formula C50H30N4O4 and a molecular weight of 750.81 g/mol. Its IUPAC name is 4-[10-(4-carboxyphenyl)-15,20-bis(4-ethynylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[10-(4-carboxyphenyl)-15,20-bis(4-ethynylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
PubChem CID136672732
Molecular FormulaC50H30N4O4
Molecular Weight750.81 g/mol
Exact Mass750.23
IUPAC Name4-[10-(4-carboxyphenyl)-15,20-bis(4-ethynylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESC#Cc1ccc(-c2c3nc(c(-c4ccc(C#C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C50H30N4O4/c1-3-29-5-9-31(10-6-29)45-37-21-22-38(51-37)46(32-11-7-30(4-2)8-12-32)40-24-26-42(53-40)48(34-15-19-36(20-16-34)50(57)58)44-28-27-43(54-44)47(41-25-23-39(45)52-41)33-13-17-35(18-14-33)49(55)56/h1-2,5-28,52-53H,(H,55,56)(H,57,58)/b45-37-,45-39-,46-38-,46-40-,47-41-,47-43-,48-42-,48-44-
InChIKeyHXJCCSZGKLXXNA-DKVILZSDSA-N
XLogP10.68
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.81
LogP ≤ 510.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

nickel;5,10,15,20-tetrakis(4-ethynylphenyl)-21,23-dihydroporphyrin
CID 175753387
4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid
CID 136902021
4-[15-(4-carboxyphenyl)-10,20-dihydroxy-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 178065964
4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137211640
4-[10,15-bis(4-carboxyphenyl)-20-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 146363651
copper(1+);4-[10,15,20-tris(4-carboxyphenyl)-21H-porphyrin-23-id-5-yl]benzoic acid
CID 91866398
5,15-bis(4-ethynylphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
CID 137274122
5-[10,15,20-tris(3,5-dicarboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid
CID 170920505
4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)benzoic acid
CID 136868448
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethynylphenyl)-21,23-dihydroporphyrin
CID 136691495
4-[10,15,20-tris(4-octadecoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136916252
4-[15-(3,5-ditert-butylphenyl)-10-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-20-[2-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 101491577

Frequently Asked Questions

What is the IUPAC name of 4-[10-(4-carboxyphenyl)-15,20-bis(4-ethynylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The IUPAC name of 4-[10-(4-carboxyphenyl)-15,20-bis(4-ethynylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid (CID 136672732) is 4-[10-(4-carboxyphenyl)-15,20-bis(4-ethynylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid.
What is the SMILES notation for 4-[10-(4-carboxyphenyl)-15,20-bis(4-ethynylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The canonical SMILES for 4-[10-(4-carboxyphenyl)-15,20-bis(4-ethynylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid is C#Cc1ccc(-c2c3nc(c(-c4ccc(C#C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[10-(4-carboxyphenyl)-15,20-bis(4-ethynylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The InChIKey is HXJCCSZGKLXXNA-DKVILZSDSA-N. The full InChI is InChI=1S/C50H30N4O4/c1-3-29-5-9-31(10-6-29)45-37-21-22-38(51-37)46(32-11-7-30(4-2)8-12-32)40-24-26-42(53-40)48(34-15-19-36(20-16-34)50(57)58)44-28-27-43(54-44)47(41-25-23-39(45)52-41)33-13-17-35(18-14-33)49(55)56/h1-2,5-28,52-53H,(H,55,56)(H,57,58)/b45-37-,45-39-,46-38-,46-40-,47-41-,47-43-,48-42-,48-44-.
What are the key properties of 4-[10-(4-carboxyphenyl)-15,20-bis(4-ethynylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
4-[10-(4-carboxyphenyl)-15,20-bis(4-ethynylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid has a molecular weight of 750.81 g/mol, XLogP of 10.68, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(4-carboxyphenyl)-15,20-bis(4-ethynylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 136672732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).