13,13-dimethyl-20-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-22,24-dihydro-2H-porphyrin

C38H36N4 — CID 87842183

IUPAC13,13-dimethyl-20-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-22,24-dihydro-2H-porphyrin
SMILESCc1ccc(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc(cc5nc(cc6ccc2[nH]6)C(C)(C)C=5)[nH]4)=CC3)cc1
InChIInChI=1S/C38H36N4/c1-22-7-9-26(10-8-22)36-30-13-12-28(40-30)20-34-38(5,6)21-29(41-34)19-27-11-14-32(39-27)37(33-16-15-31(36)42-33)35-24(3)17-23(2)18-25(35)4/h7-14,16-21,39-40H,15H2,1-6H3/b27-19-,28-20-,36-30-,37-32+
InChIKeySGQZEHCAPOBMPA-USVVQNHDSA-N
MW548.73 g/mol
LogP7.66
Rot. Bonds2

About 13,13-dimethyl-20-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-22,24-dihydro-2H-porphyrin

13,13-dimethyl-20-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-22,24-dihydro-2H-porphyrin (PubChem CID 87842183) has the molecular formula C38H36N4 and a molecular weight of 548.73 g/mol. Its IUPAC name is 13,13-dimethyl-20-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-22,24-dihydro-2H-porphyrin.

Molecular Properties

Compound Name13,13-dimethyl-20-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-22,24-dihydro-2H-porphyrin
PubChem CID87842183
Molecular FormulaC38H36N4
Molecular Weight548.73 g/mol
Exact Mass548.29
IUPAC Name13,13-dimethyl-20-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-22,24-dihydro-2H-porphyrin
SMILESCc1ccc(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc(cc5nc(cc6ccc2[nH]6)C(C)(C)C=5)[nH]4)=CC3)cc1
InChIInChI=1S/C38H36N4/c1-22-7-9-26(10-8-22)36-30-13-12-28(40-30)20-34-38(5,6)21-29(41-34)19-27-11-14-32(39-27)37(33-16-15-31(36)42-33)35-24(3)17-23(2)18-25(35)4/h7-14,16-21,39-40H,15H2,1-6H3/b27-19-,28-20-,36-30-,37-32+
InChIKeySGQZEHCAPOBMPA-USVVQNHDSA-N
XLogP7.66
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 13,13-dimethyl-20-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-22,24-dihydro-2H-porphyrin?
The IUPAC name of 13,13-dimethyl-20-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-22,24-dihydro-2H-porphyrin (CID 87842183) is 13,13-dimethyl-20-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-22,24-dihydro-2H-porphyrin.
What is the SMILES notation for 13,13-dimethyl-20-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-22,24-dihydro-2H-porphyrin?
The canonical SMILES for 13,13-dimethyl-20-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-22,24-dihydro-2H-porphyrin is Cc1ccc(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc(cc5nc(cc6ccc2[nH]6)C(C)(C)C=5)[nH]4)=CC3)cc1.
What is the InChIKey of 13,13-dimethyl-20-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-22,24-dihydro-2H-porphyrin?
The InChIKey is SGQZEHCAPOBMPA-USVVQNHDSA-N. The full InChI is InChI=1S/C38H36N4/c1-22-7-9-26(10-8-22)36-30-13-12-28(40-30)20-34-38(5,6)21-29(41-34)19-27-11-14-32(39-27)37(33-16-15-31(36)42-33)35-24(3)17-23(2)18-25(35)4/h7-14,16-21,39-40H,15H2,1-6H3/b27-19-,28-20-,36-30-,37-32+.
What are the key properties of 13,13-dimethyl-20-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-22,24-dihydro-2H-porphyrin?
13,13-dimethyl-20-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-22,24-dihydro-2H-porphyrin has a molecular weight of 548.73 g/mol, XLogP of 7.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-dimethyl-20-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-22,24-dihydro-2H-porphyrin is sourced from PubChem (CID 87842183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).