2-cyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-9-methyl-1,10-phenanthroline

C43H36N2 — CID 171419143

About 2-cyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-9-methyl-1,10-phenanthroline

2-cyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-9-methyl-1,10-phenanthroline (PubChem CID 171419143) has the molecular formula C43H36N2 and a molecular weight of 580.78 g/mol. Its IUPAC name is 2-cyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-9-methyl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-cyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-9-methyl-1,10-phenanthroline
• PubChem CID: 171419143
• Molecular Formula: C43H36N2
• Molecular Weight: 580.78 g/mol
• Exact Mass: 580.29
• IUPAC Name: 2-cyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-9-methyl-1,10-phenanthroline
• SMILES: Cc1ccc2ccc3c(-c4ccc(-c5ccc(-c6ccccc6)c(-c6ccccc6)c5)cc4)cc(C4CCCCC4)nc3c2n1
• InChI: InChI=1S/C43H36N2/c1-29-17-18-35-23-26-38-40(28-41(34-15-9-4-10-16-34)45-43(38)42(35)44-29)33-21-19-30(20-22-33)36-24-25-37(31-11-5-2-6-12-31)39(27-36)32-13-7-3-8-14-32/h2-3,5-8,11-14,17-28,34H,4,9-10,15-16H2,1H3
• InChIKey: VNDSSYCWSMPLQQ-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.78
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-9-methyl-1,10-phenanthroline?

The IUPAC name of 2-cyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-9-methyl-1,10-phenanthroline (CID 171419143) is 2-cyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-9-methyl-1,10-phenanthroline.

What is the SMILES notation for 2-cyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-9-methyl-1,10-phenanthroline?

The canonical SMILES for 2-cyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-9-methyl-1,10-phenanthroline is Cc1ccc2ccc3c(-c4ccc(-c5ccc(-c6ccccc6)c(-c6ccccc6)c5)cc4)cc(C4CCCCC4)nc3c2n1.

What is the InChIKey of 2-cyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-9-methyl-1,10-phenanthroline?

The InChIKey is VNDSSYCWSMPLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36N2/c1-29-17-18-35-23-26-38-40(28-41(34-15-9-4-10-16-34)45-43(38)42(35)44-29)33-21-19-30(20-22-33)36-24-25-37(31-11-5-2-6-12-31)39(27-36)32-13-7-3-8-14-32/h2-3,5-8,11-14,17-28,34H,4,9-10,15-16H2,1H3.

What are the key properties of 2-cyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-9-methyl-1,10-phenanthroline?

2-cyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-9-methyl-1,10-phenanthroline has a molecular weight of 580.78 g/mol, XLogP of 11.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-9-methyl-1,10-phenanthroline is sourced from PubChem (CID 171419143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).