1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18H-porphyrin-2-yl]ethanone

C40H36N4O — CID 68944297

IUPAC1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18H-porphyrin-2-yl]ethanone
SMILESCC(=O)C1=C/C2=C(\c3c(C)cc(C)cc3C)C3=N/C(=C(/c4ccc(C)cc4)C4=N/C(=C\C5=N/C(=C\C1=N2)CC5(C)C)C=C4)C=C3
InChIInChI=1S/C40H36N4O/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/h8-20H,21H2,1-7H3/b28-19-,29-18-,34-18-,36-19-,38-31-,38-32-,39-33+,39-35+
InChIKeyOMBJZSPLKOFJLM-SAEQIYIOSA-N
MW588.76 g/mol
LogP8.69
Rot. Bonds3

About 1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18H-porphyrin-2-yl]ethanone

1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18H-porphyrin-2-yl]ethanone (PubChem CID 68944297) has the molecular formula C40H36N4O and a molecular weight of 588.76 g/mol. Its IUPAC name is 1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18H-porphyrin-2-yl]ethanone.

Molecular Properties

Compound Name1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18H-porphyrin-2-yl]ethanone
PubChem CID68944297
Molecular FormulaC40H36N4O
Molecular Weight588.76 g/mol
Exact Mass588.29
IUPAC Name1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18H-porphyrin-2-yl]ethanone
SMILESCC(=O)C1=C/C2=C(\c3c(C)cc(C)cc3C)C3=N/C(=C(/c4ccc(C)cc4)C4=N/C(=C\C5=N/C(=C\C1=N2)CC5(C)C)C=C4)C=C3
InChIInChI=1S/C40H36N4O/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/h8-20H,21H2,1-7H3/b28-19-,29-18-,34-18-,36-19-,38-31-,38-32-,39-33+,39-35+
InChIKeyOMBJZSPLKOFJLM-SAEQIYIOSA-N
XLogP8.69
TPSA66.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.76
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18H-porphyrin-2-yl]ethanone?
The IUPAC name of 1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18H-porphyrin-2-yl]ethanone (CID 68944297) is 1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18H-porphyrin-2-yl]ethanone.
What is the SMILES notation for 1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18H-porphyrin-2-yl]ethanone?
The canonical SMILES for 1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18H-porphyrin-2-yl]ethanone is CC(=O)C1=C/C2=C(\c3c(C)cc(C)cc3C)C3=N/C(=C(/c4ccc(C)cc4)C4=N/C(=C\C5=N/C(=C\C1=N2)CC5(C)C)C=C4)C=C3.
What is the InChIKey of 1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18H-porphyrin-2-yl]ethanone?
The InChIKey is OMBJZSPLKOFJLM-SAEQIYIOSA-N. The full InChI is InChI=1S/C40H36N4O/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/h8-20H,21H2,1-7H3/b28-19-,29-18-,34-18-,36-19-,38-31-,38-32-,39-33+,39-35+.
What are the key properties of 1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18H-porphyrin-2-yl]ethanone?
1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18H-porphyrin-2-yl]ethanone has a molecular weight of 588.76 g/mol, XLogP of 8.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18H-porphyrin-2-yl]ethanone is sourced from PubChem (CID 68944297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).