(5Z,14Z,19Z)-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-1,4,21,22-tetrahydroporphyrin-2-one

C38H36N4O — CID 173156277

IUPAC(5Z,14Z,19Z)-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-1,4,21,22-tetrahydroporphyrin-2-one
SMILESCc1ccc(C2=c3cc/c([nH]3)=C/C3NC(/C=C4/C=CC(=N4)/C(c4c(C)cc(C)cc4C)=C4/C=CC2=N4)C(=O)C3(C)C)cc1
InChIInChI=1S/C38H36N4O/c1-21-7-9-25(10-8-21)35-28-13-12-27(40-28)20-33-38(5,6)37(43)32(42-33)19-26-11-14-30(39-26)36(31-16-15-29(35)41-31)34-23(3)17-22(2)18-24(34)4/h7-20,32-33,40,42H,1-6H3/b26-19-,27-20-,35-28?,36-31+
InChIKeyAMRLRWOLOMFSRM-DALYXGTASA-N
MW564.73 g/mol
LogP5.49
Rot. Bonds2

About (5Z,14Z,19Z)-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-1,4,21,22-tetrahydroporphyrin-2-one

(5Z,14Z,19Z)-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-1,4,21,22-tetrahydroporphyrin-2-one (PubChem CID 173156277) has the molecular formula C38H36N4O and a molecular weight of 564.73 g/mol. Its IUPAC name is (5Z,14Z,19Z)-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-1,4,21,22-tetrahydroporphyrin-2-one.

Molecular Properties

Compound Name(5Z,14Z,19Z)-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-1,4,21,22-tetrahydroporphyrin-2-one
PubChem CID173156277
Molecular FormulaC38H36N4O
Molecular Weight564.73 g/mol
Exact Mass564.29
IUPAC Name(5Z,14Z,19Z)-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-1,4,21,22-tetrahydroporphyrin-2-one
SMILESCc1ccc(C2=c3cc/c([nH]3)=C/C3NC(/C=C4/C=CC(=N4)/C(c4c(C)cc(C)cc4C)=C4/C=CC2=N4)C(=O)C3(C)C)cc1
InChIInChI=1S/C38H36N4O/c1-21-7-9-25(10-8-21)35-28-13-12-27(40-28)20-33-38(5,6)37(43)32(42-33)19-26-11-14-30(39-26)36(31-16-15-29(35)41-31)34-23(3)17-22(2)18-24(34)4/h7-20,32-33,40,42H,1-6H3/b26-19-,27-20-,35-28?,36-31+
InChIKeyAMRLRWOLOMFSRM-DALYXGTASA-N
XLogP5.49
TPSA69.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5Z,14Z,19Z)-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-1,4,21,22-tetrahydroporphyrin-2-one?
The IUPAC name of (5Z,14Z,19Z)-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-1,4,21,22-tetrahydroporphyrin-2-one (CID 173156277) is (5Z,14Z,19Z)-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-1,4,21,22-tetrahydroporphyrin-2-one.
What is the SMILES notation for (5Z,14Z,19Z)-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-1,4,21,22-tetrahydroporphyrin-2-one?
The canonical SMILES for (5Z,14Z,19Z)-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-1,4,21,22-tetrahydroporphyrin-2-one is Cc1ccc(C2=c3cc/c([nH]3)=C/C3NC(/C=C4/C=CC(=N4)/C(c4c(C)cc(C)cc4C)=C4/C=CC2=N4)C(=O)C3(C)C)cc1.
What is the InChIKey of (5Z,14Z,19Z)-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-1,4,21,22-tetrahydroporphyrin-2-one?
The InChIKey is AMRLRWOLOMFSRM-DALYXGTASA-N. The full InChI is InChI=1S/C38H36N4O/c1-21-7-9-25(10-8-21)35-28-13-12-27(40-28)20-33-38(5,6)37(43)32(42-33)19-26-11-14-30(39-26)36(31-16-15-29(35)41-31)34-23(3)17-22(2)18-24(34)4/h7-20,32-33,40,42H,1-6H3/b26-19-,27-20-,35-28?,36-31+.
What are the key properties of (5Z,14Z,19Z)-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-1,4,21,22-tetrahydroporphyrin-2-one?
(5Z,14Z,19Z)-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-1,4,21,22-tetrahydroporphyrin-2-one has a molecular weight of 564.73 g/mol, XLogP of 5.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,14Z,19Z)-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-1,4,21,22-tetrahydroporphyrin-2-one is sourced from PubChem (CID 173156277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).