4-[15-(4-acetylphenyl)-10,20-bis(4-formylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde

C49H32N4O4 — CID 146390062

IUPAC4-[15-(4-acetylphenyl)-10,20-bis(4-formylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde
SMILESCC(=O)c1ccc(-c2c3nc(c(-c4ccc(C=O)cc4)c4ccc([nH]4)c(-c4ccc(C=O)cc4)c4nc(c(-c5ccc(C=O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C49H32N4O4/c1-29(57)33-14-16-37(17-15-33)49-44-24-22-42(52-44)47(35-10-4-31(27-55)5-11-35)40-20-18-38(50-40)46(34-8-2-30(26-54)3-9-34)39-19-21-41(51-39)48(43-23-25-45(49)53-43)36-12-6-32(28-56)7-13-36/h2-28,50,53H,1H3/b46-38-,46-39-,47-40-,47-42-,48-41-,48-43-,49-44-,49-45-
InChIKeyCPEDFBKXBBFGNV-VUXQGAMNSA-N
MW740.82 g/mol
LogP10.96
Rot. Bonds8

About 4-[15-(4-acetylphenyl)-10,20-bis(4-formylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde

4-[15-(4-acetylphenyl)-10,20-bis(4-formylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde (PubChem CID 146390062) has the molecular formula C49H32N4O4 and a molecular weight of 740.82 g/mol. Its IUPAC name is 4-[15-(4-acetylphenyl)-10,20-bis(4-formylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde.

Molecular Properties

Compound Name4-[15-(4-acetylphenyl)-10,20-bis(4-formylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde
PubChem CID146390062
Molecular FormulaC49H32N4O4
Molecular Weight740.82 g/mol
Exact Mass740.24
IUPAC Name4-[15-(4-acetylphenyl)-10,20-bis(4-formylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde
SMILESCC(=O)c1ccc(-c2c3nc(c(-c4ccc(C=O)cc4)c4ccc([nH]4)c(-c4ccc(C=O)cc4)c4nc(c(-c5ccc(C=O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C49H32N4O4/c1-29(57)33-14-16-37(17-15-33)49-44-24-22-42(52-44)47(35-10-4-31(27-55)5-11-35)40-20-18-38(50-40)46(34-8-2-30(26-54)3-9-34)39-19-21-41(51-39)48(43-23-25-45(49)53-43)36-12-6-32(28-56)7-13-36/h2-28,50,53H,1H3/b46-38-,46-39-,47-40-,47-42-,48-41-,48-43-,49-44-,49-45-
InChIKeyCPEDFBKXBBFGNV-VUXQGAMNSA-N
XLogP10.96
TPSA125.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.82
LogP ≤ 510.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[20-(4-formylphenyl)-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 162349982
4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde
CID 136915978
4-[4-[10,15,20-tris(4-tert-butylphenyl)-21,22-dihydroporphyrin-5-yl]phenoxy]benzaldehyde
CID 102339268
4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137211640
2-bromo-1-[4-[10,15,20-tris[4-(2-bromoacetyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethanone
CID 137229236
10,20-bis(4-methylphenyl)-15-[(E)-3-oxobut-1-enyl]-21,23-dihydroporphyrin-5-carbaldehyde
CID 136754012
4-[15-(4-carboxyphenyl)-10,20-dihydroxy-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 178065964
4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid
CID 136902021
N-methyl-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide
CID 136642660
4-[10-[10-[4-[10,15,20-tris[4-[10-[10-(4-formylphenoxy)decylamino]decoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]decylamino]decoxy]benzaldehyde
CID 102143906
4-[10-(4-carboxyphenyl)-15,20-bis(4-ethynylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136672732
2-methoxyethyl 4-[10,15,20-tris[4-(2-methoxyethoxycarbonyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate
CID 162769066

Frequently Asked Questions

What is the IUPAC name of 4-[15-(4-acetylphenyl)-10,20-bis(4-formylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde?
The IUPAC name of 4-[15-(4-acetylphenyl)-10,20-bis(4-formylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde (CID 146390062) is 4-[15-(4-acetylphenyl)-10,20-bis(4-formylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde.
What is the SMILES notation for 4-[15-(4-acetylphenyl)-10,20-bis(4-formylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde?
The canonical SMILES for 4-[15-(4-acetylphenyl)-10,20-bis(4-formylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde is CC(=O)c1ccc(-c2c3nc(c(-c4ccc(C=O)cc4)c4ccc([nH]4)c(-c4ccc(C=O)cc4)c4nc(c(-c5ccc(C=O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[15-(4-acetylphenyl)-10,20-bis(4-formylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde?
The InChIKey is CPEDFBKXBBFGNV-VUXQGAMNSA-N. The full InChI is InChI=1S/C49H32N4O4/c1-29(57)33-14-16-37(17-15-33)49-44-24-22-42(52-44)47(35-10-4-31(27-55)5-11-35)40-20-18-38(50-40)46(34-8-2-30(26-54)3-9-34)39-19-21-41(51-39)48(43-23-25-45(49)53-43)36-12-6-32(28-56)7-13-36/h2-28,50,53H,1H3/b46-38-,46-39-,47-40-,47-42-,48-41-,48-43-,49-44-,49-45-.
What are the key properties of 4-[15-(4-acetylphenyl)-10,20-bis(4-formylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde?
4-[15-(4-acetylphenyl)-10,20-bis(4-formylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde has a molecular weight of 740.82 g/mol, XLogP of 10.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[15-(4-acetylphenyl)-10,20-bis(4-formylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde is sourced from PubChem (CID 146390062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).