10,20-bis(4-methylphenyl)-15-[(E)-3-oxobut-1-enyl]-21,23-dihydroporphyrin-5-carbaldehyde

C39H30N4O2 — CID 136754012

IUPAC10,20-bis(4-methylphenyl)-15-[(E)-3-oxobut-1-enyl]-21,23-dihydroporphyrin-5-carbaldehyde
SMILESCC(=O)/C=C/c1c2nc(c(-c3ccc(C)cc3)c3ccc([nH]3)c(C=O)c3nc(c(-c4ccc(C)cc4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C39H30N4O2/c1-23-4-9-26(10-5-23)38-34-18-14-30(40-34)28(13-8-25(3)45)31-15-19-35(41-31)39(27-11-6-24(2)7-12-27)37-21-17-33(43-37)29(22-44)32-16-20-36(38)42-32/h4-22,40,43H,1-3H3/b13-8+,30-28-,31-28-,32-29-,33-29-,38-34-,38-36-,39-35-,39-37-
InChIKeyHFBJISRLHVUCFL-PBSQNUFCSA-N
MW586.70 g/mol
LogP9.02
Rot. Bonds5

About 10,20-bis(4-methylphenyl)-15-[(E)-3-oxobut-1-enyl]-21,23-dihydroporphyrin-5-carbaldehyde

10,20-bis(4-methylphenyl)-15-[(E)-3-oxobut-1-enyl]-21,23-dihydroporphyrin-5-carbaldehyde (PubChem CID 136754012) has the molecular formula C39H30N4O2 and a molecular weight of 586.70 g/mol. Its IUPAC name is 10,20-bis(4-methylphenyl)-15-[(E)-3-oxobut-1-enyl]-21,23-dihydroporphyrin-5-carbaldehyde.

Molecular Properties

Compound Name10,20-bis(4-methylphenyl)-15-[(E)-3-oxobut-1-enyl]-21,23-dihydroporphyrin-5-carbaldehyde
PubChem CID136754012
Molecular FormulaC39H30N4O2
Molecular Weight586.70 g/mol
Exact Mass586.24
IUPAC Name10,20-bis(4-methylphenyl)-15-[(E)-3-oxobut-1-enyl]-21,23-dihydroporphyrin-5-carbaldehyde
SMILESCC(=O)/C=C/c1c2nc(c(-c3ccc(C)cc3)c3ccc([nH]3)c(C=O)c3nc(c(-c4ccc(C)cc4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C39H30N4O2/c1-23-4-9-26(10-5-23)38-34-18-14-30(40-34)28(13-8-25(3)45)31-15-19-35(41-31)39(27-11-6-24(2)7-12-27)37-21-17-33(43-37)29(22-44)32-16-20-36(38)42-32/h4-22,40,43H,1-3H3/b13-8+,30-28-,31-28-,32-29-,33-29-,38-34-,38-36-,39-35-,39-37-
InChIKeyHFBJISRLHVUCFL-PBSQNUFCSA-N
XLogP9.02
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.70
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 10,20-bis(4-methylphenyl)-15-[(E)-3-oxobut-1-enyl]-21,23-dihydroporphyrin-5-carbaldehyde 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-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852
nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin
CID 170920867
S-[[4-[15-formyl-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate
CID 135489289
10,20-bis(4-tert-butylphenyl)-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carbaldehyde
CID 135423412
ethyl (2E,4E)-3-hydroxy-5-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)penta-2,4-dienoate
CID 135858953
4-[15-(4-acetylphenyl)-10,20-bis(4-formylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde
CID 146390062
methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-21,23-dihydroporphyrin-5-yl]prop-2-enoate
CID 135424755
5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carbaldehyde
CID 136824553
5-[(E)-2-iodoethenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 136863679
[4-[10,20-bis(4-methylphenyl)-15-(4-phosphonophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]phosphonic acid
CID 136948391
4-[20-(4-formylphenyl)-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 162349982
5-(4-methoxyphenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
CID 135778239

Frequently Asked Questions

What is the IUPAC name of 10,20-bis(4-methylphenyl)-15-[(E)-3-oxobut-1-enyl]-21,23-dihydroporphyrin-5-carbaldehyde?
The IUPAC name of 10,20-bis(4-methylphenyl)-15-[(E)-3-oxobut-1-enyl]-21,23-dihydroporphyrin-5-carbaldehyde (CID 136754012) is 10,20-bis(4-methylphenyl)-15-[(E)-3-oxobut-1-enyl]-21,23-dihydroporphyrin-5-carbaldehyde.
What is the SMILES notation for 10,20-bis(4-methylphenyl)-15-[(E)-3-oxobut-1-enyl]-21,23-dihydroporphyrin-5-carbaldehyde?
The canonical SMILES for 10,20-bis(4-methylphenyl)-15-[(E)-3-oxobut-1-enyl]-21,23-dihydroporphyrin-5-carbaldehyde is CC(=O)/C=C/c1c2nc(c(-c3ccc(C)cc3)c3ccc([nH]3)c(C=O)c3nc(c(-c4ccc(C)cc4)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of 10,20-bis(4-methylphenyl)-15-[(E)-3-oxobut-1-enyl]-21,23-dihydroporphyrin-5-carbaldehyde?
The InChIKey is HFBJISRLHVUCFL-PBSQNUFCSA-N. The full InChI is InChI=1S/C39H30N4O2/c1-23-4-9-26(10-5-23)38-34-18-14-30(40-34)28(13-8-25(3)45)31-15-19-35(41-31)39(27-11-6-24(2)7-12-27)37-21-17-33(43-37)29(22-44)32-16-20-36(38)42-32/h4-22,40,43H,1-3H3/b13-8+,30-28-,31-28-,32-29-,33-29-,38-34-,38-36-,39-35-,39-37-.
What are the key properties of 10,20-bis(4-methylphenyl)-15-[(E)-3-oxobut-1-enyl]-21,23-dihydroporphyrin-5-carbaldehyde?
10,20-bis(4-methylphenyl)-15-[(E)-3-oxobut-1-enyl]-21,23-dihydroporphyrin-5-carbaldehyde has a molecular weight of 586.70 g/mol, XLogP of 9.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,20-bis(4-methylphenyl)-15-[(E)-3-oxobut-1-enyl]-21,23-dihydroporphyrin-5-carbaldehyde is sourced from PubChem (CID 136754012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).