acetic acid;4-[10,20-bis(4-carboxyphenyl)-15-(4-formyloxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid;4-formylbenzoic acid;1H-pyrrole

C62H45N5O13 — CID 157380747

IUPACacetic acid;4-[10,20-bis(4-carboxyphenyl)-15-(4-formyloxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid;4-formylbenzoic acid;1H-pyrrole
SMILESCC(=O)O.O=COc1ccc(-c2c3nc(c(-c4ccc(C(=O)O)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.O=Cc1ccc(C(=O)O)cc1.c1cc[nH]c1
InChIInChI=1S/C48H30N4O8.C8H6O3.C4H5N.C2H4O2/c53-25-60-33-15-13-29(14-16-33)45-40-23-21-38(51-40)43(27-3-9-31(10-4-27)47(56)57)36-19-17-34(49-36)42(26-1-7-30(8-2-26)46(54)55)35-18-20-37(50-35)44(39-22-24-41(45)52-39)28-5-11-32(12-6-28)48(58)59;9-5-6-1-3-7(4-2-6)8(10)11;1-2-4-5-3-1;1-2(3)4/h1-25,49,52H,(H,54,55)(H,56,57)(H,58,59);1-5H,(H,10,11);1-5H;1H3,(H,3,4)/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-;;;
InChIKeyZMFGNZHGGVDXEQ-ORXJBRDVSA-N
MW1068.06 g/mol
LogP12.26
Rot. Bonds11

About acetic acid;4-[10,20-bis(4-carboxyphenyl)-15-(4-formyloxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid;4-formylbenzoic acid;1H-pyrrole

acetic acid;4-[10,20-bis(4-carboxyphenyl)-15-(4-formyloxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid;4-formylbenzoic acid;1H-pyrrole (PubChem CID 157380747) has the molecular formula C62H45N5O13 and a molecular weight of 1068.06 g/mol. Its IUPAC name is acetic acid;4-[10,20-bis(4-carboxyphenyl)-15-(4-formyloxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid;4-formylbenzoic acid;1H-pyrrole.

Molecular Properties

Compound Nameacetic acid;4-[10,20-bis(4-carboxyphenyl)-15-(4-formyloxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid;4-formylbenzoic acid;1H-pyrrole
PubChem CID157380747
Molecular FormulaC62H45N5O13
Molecular Weight1068.06 g/mol
Exact Mass1067.30
IUPAC Nameacetic acid;4-[10,20-bis(4-carboxyphenyl)-15-(4-formyloxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid;4-formylbenzoic acid;1H-pyrrole
SMILESCC(=O)O.O=COc1ccc(-c2c3nc(c(-c4ccc(C(=O)O)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.O=Cc1ccc(C(=O)O)cc1.c1cc[nH]c1
InChIInChI=1S/C48H30N4O8.C8H6O3.C4H5N.C2H4O2/c53-25-60-33-15-13-29(14-16-33)45-40-23-21-38(51-40)43(27-3-9-31(10-4-27)47(56)57)36-19-17-34(49-36)42(26-1-7-30(8-2-26)46(54)55)35-18-20-37(50-35)44(39-22-24-41(45)52-39)28-5-11-32(12-6-28)48(58)59;9-5-6-1-3-7(4-2-6)8(10)11;1-2-4-5-3-1;1-2(3)4/h1-25,49,52H,(H,54,55)(H,56,57)(H,58,59);1-5H,(H,10,11);1-5H;1H3,(H,3,4)/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-;;;
InChIKeyZMFGNZHGGVDXEQ-ORXJBRDVSA-N
XLogP12.26
TPSA303.02 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001068.06
LogP ≤ 512.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze acetic acid;4-[10,20-bis(4-carboxyphenyl)-15-(4-formyloxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid;4-formylbenzoic acid;1H-pyrrole 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

5,10,15,20-Tetrakis(4-methoxyphenyl)-21,22-dihydroporphyrin-2-carbaldehyde
CID 10033368
Tetrakis[4-(benzoyloxy)phenyl]porphyrin
CID 100941712
5-(4-Carboxyphenyl)10,15,20-tris(4-phenoxyphenyl)-porphyrin
CID 102526302
2-Formyl-5,10,15,20-tetrakis(p-methoxyphenyl)-porphyrin
CID 136195856
[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] 4-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 136819986
[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] 4-[(3aR,4R,6R,6aS)-6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]benzoate
CID 139212425
5,10,15,20-Tetrakis(4-(4-pyridylbutanoyl)oxyphenyl)porphyrin
CID 162788111
4-[15-[4-[4-[[4-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-22H-corrin-5-yl]phenoxy]methyl]triazol-1-yl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 122207861
[4-[10,15,20-Tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] 4-(1-methylpyrrolidin-2-yl)benzoate
CID 137252079
3-Methoxy-4-[10,15,20-tris(4-carboxy-2-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 16137864
5,15-bis(4-methoxyphenyl)-10-phenyl-20-[4-[(Z)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-21,23-dihydroporphyrin
CID 16160069
[4-[4-[10-(4-Decan-4-yloxyphenyl)-15,20-bis[4-[4-(trimethylazaniumyl)phenoxy]carbonylphenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]oxyphenyl]-trimethylazanium
CID 57470761

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[10,20-bis(4-carboxyphenyl)-15-(4-formyloxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid;4-formylbenzoic acid;1H-pyrrole?
The IUPAC name of acetic acid;4-[10,20-bis(4-carboxyphenyl)-15-(4-formyloxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid;4-formylbenzoic acid;1H-pyrrole (CID 157380747) is acetic acid;4-[10,20-bis(4-carboxyphenyl)-15-(4-formyloxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid;4-formylbenzoic acid;1H-pyrrole.
What is the SMILES notation for acetic acid;4-[10,20-bis(4-carboxyphenyl)-15-(4-formyloxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid;4-formylbenzoic acid;1H-pyrrole?
The canonical SMILES for acetic acid;4-[10,20-bis(4-carboxyphenyl)-15-(4-formyloxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid;4-formylbenzoic acid;1H-pyrrole is CC(=O)O.O=COc1ccc(-c2c3nc(c(-c4ccc(C(=O)O)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.O=Cc1ccc(C(=O)O)cc1.c1cc[nH]c1.
What is the InChIKey of acetic acid;4-[10,20-bis(4-carboxyphenyl)-15-(4-formyloxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid;4-formylbenzoic acid;1H-pyrrole?
The InChIKey is ZMFGNZHGGVDXEQ-ORXJBRDVSA-N. The full InChI is InChI=1S/C48H30N4O8.C8H6O3.C4H5N.C2H4O2/c53-25-60-33-15-13-29(14-16-33)45-40-23-21-38(51-40)43(27-3-9-31(10-4-27)47(56)57)36-19-17-34(49-36)42(26-1-7-30(8-2-26)46(54)55)35-18-20-37(50-35)44(39-22-24-41(45)52-39)28-5-11-32(12-6-28)48(58)59;9-5-6-1-3-7(4-2-6)8(10)11;1-2-4-5-3-1;1-2(3)4/h1-25,49,52H,(H,54,55)(H,56,57)(H,58,59);1-5H,(H,10,11);1-5H;1H3,(H,3,4)/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-;;;.
What are the key properties of acetic acid;4-[10,20-bis(4-carboxyphenyl)-15-(4-formyloxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid;4-formylbenzoic acid;1H-pyrrole?
acetic acid;4-[10,20-bis(4-carboxyphenyl)-15-(4-formyloxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid;4-formylbenzoic acid;1H-pyrrole has a molecular weight of 1068.06 g/mol, XLogP of 12.26, 11 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[10,20-bis(4-carboxyphenyl)-15-(4-formyloxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid;4-formylbenzoic acid;1H-pyrrole is sourced from PubChem (CID 157380747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).