1-[(1Z,14Z)-17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,19,23,24-tetrahydro-16H-porphyrin-2-yl]ethanone

C40H40N4O — CID 173123737

IUPAC1-[(1Z,14Z)-17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,19,23,24-tetrahydro-16H-porphyrin-2-yl]ethanone
SMILESCC(=O)C1=CC2=N/C1=C\C1CC(C)(C)C(/C=c3/ccc([nH]3)=C(c3ccc(C)cc3)C3=NC(=C2c2c(C)cc(C)cc2C)C=C3)N1
InChIInChI=1S/C40H40N4O/c1-22-8-10-27(11-9-22)38-31-13-12-28(41-31)19-36-40(6,7)21-29(42-36)18-34-30(26(5)45)20-35(44-34)39(33-15-14-32(38)43-33)37-24(3)16-23(2)17-25(37)4/h8-20,29,36,41-42H,21H2,1-7H3/b28-19-,34-18-,38-31?,39-33?
InChIKeyQQJNBUVLPFUNDG-MQXYFIAMSA-N
MW592.79 g/mol
LogP6.27
Rot. Bonds3

About 1-[(1Z,14Z)-17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,19,23,24-tetrahydro-16H-porphyrin-2-yl]ethanone

1-[(1Z,14Z)-17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,19,23,24-tetrahydro-16H-porphyrin-2-yl]ethanone (PubChem CID 173123737) has the molecular formula C40H40N4O and a molecular weight of 592.79 g/mol. Its IUPAC name is 1-[(1Z,14Z)-17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,19,23,24-tetrahydro-16H-porphyrin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1Z,14Z)-17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,19,23,24-tetrahydro-16H-porphyrin-2-yl]ethanone
PubChem CID173123737
Molecular FormulaC40H40N4O
Molecular Weight592.79 g/mol
Exact Mass592.32
IUPAC Name1-[(1Z,14Z)-17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,19,23,24-tetrahydro-16H-porphyrin-2-yl]ethanone
SMILESCC(=O)C1=CC2=N/C1=C\C1CC(C)(C)C(/C=c3/ccc([nH]3)=C(c3ccc(C)cc3)C3=NC(=C2c2c(C)cc(C)cc2C)C=C3)N1
InChIInChI=1S/C40H40N4O/c1-22-8-10-27(11-9-22)38-31-13-12-28(41-31)19-36-40(6,7)21-29(42-36)18-34-30(26(5)45)20-35(44-34)39(33-15-14-32(38)43-33)37-24(3)16-23(2)17-25(37)4/h8-20,29,36,41-42H,21H2,1-7H3/b28-19-,34-18-,38-31?,39-33?
InChIKeyQQJNBUVLPFUNDG-MQXYFIAMSA-N
XLogP6.27
TPSA69.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.79
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1Z,14Z)-17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,19,23,24-tetrahydro-16H-porphyrin-2-yl]ethanone?
The IUPAC name of 1-[(1Z,14Z)-17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,19,23,24-tetrahydro-16H-porphyrin-2-yl]ethanone (CID 173123737) is 1-[(1Z,14Z)-17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,19,23,24-tetrahydro-16H-porphyrin-2-yl]ethanone.
What is the SMILES notation for 1-[(1Z,14Z)-17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,19,23,24-tetrahydro-16H-porphyrin-2-yl]ethanone?
The canonical SMILES for 1-[(1Z,14Z)-17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,19,23,24-tetrahydro-16H-porphyrin-2-yl]ethanone is CC(=O)C1=CC2=N/C1=C\C1CC(C)(C)C(/C=c3/ccc([nH]3)=C(c3ccc(C)cc3)C3=NC(=C2c2c(C)cc(C)cc2C)C=C3)N1.
What is the InChIKey of 1-[(1Z,14Z)-17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,19,23,24-tetrahydro-16H-porphyrin-2-yl]ethanone?
The InChIKey is QQJNBUVLPFUNDG-MQXYFIAMSA-N. The full InChI is InChI=1S/C40H40N4O/c1-22-8-10-27(11-9-22)38-31-13-12-28(41-31)19-36-40(6,7)21-29(42-36)18-34-30(26(5)45)20-35(44-34)39(33-15-14-32(38)43-33)37-24(3)16-23(2)17-25(37)4/h8-20,29,36,41-42H,21H2,1-7H3/b28-19-,34-18-,38-31?,39-33?.
What are the key properties of 1-[(1Z,14Z)-17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,19,23,24-tetrahydro-16H-porphyrin-2-yl]ethanone?
1-[(1Z,14Z)-17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,19,23,24-tetrahydro-16H-porphyrin-2-yl]ethanone has a molecular weight of 592.79 g/mol, XLogP of 6.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z,14Z)-17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,19,23,24-tetrahydro-16H-porphyrin-2-yl]ethanone is sourced from PubChem (CID 173123737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).