N-(4-cyclohexylphenyl)-N-(4-propan-2-ylphenyl)benzo[c]phenanthren-5-amine

C39H37N — CID 167182127

About N-(4-cyclohexylphenyl)-N-(4-propan-2-ylphenyl)benzo[c]phenanthren-5-amine

N-(4-cyclohexylphenyl)-N-(4-propan-2-ylphenyl)benzo[c]phenanthren-5-amine (PubChem CID 167182127) has the molecular formula C39H37N and a molecular weight of 519.73 g/mol. Its IUPAC name is N-(4-cyclohexylphenyl)-N-(4-propan-2-ylphenyl)benzo[c]phenanthren-5-amine.

Molecular Properties

• Compound Name: N-(4-cyclohexylphenyl)-N-(4-propan-2-ylphenyl)benzo[c]phenanthren-5-amine
• PubChem CID: 167182127
• Molecular Formula: C39H37N
• Molecular Weight: 519.73 g/mol
• Exact Mass: 519.29
• IUPAC Name: N-(4-cyclohexylphenyl)-N-(4-propan-2-ylphenyl)benzo[c]phenanthren-5-amine
• SMILES: CC(C)c1ccc(N(c2ccc(C3CCCCC3)cc2)c2cc3ccc4ccccc4c3c3ccccc23)cc1
• InChI: InChI=1S/C39H37N/c1-27(2)28-18-22-33(23-19-28)40(34-24-20-30(21-25-34)29-10-4-3-5-11-29)38-26-32-17-16-31-12-6-7-13-35(31)39(32)37-15-9-8-14-36(37)38/h6-9,12-27,29H,3-5,10-11H2,1-2H3
• InChIKey: XFJDTOAHKCQZPS-UHFFFAOYSA-N
• XLogP: 11.79
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.73
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexylphenyl)-N-(4-propan-2-ylphenyl)benzo[c]phenanthren-5-amine?

The IUPAC name of N-(4-cyclohexylphenyl)-N-(4-propan-2-ylphenyl)benzo[c]phenanthren-5-amine (CID 167182127) is N-(4-cyclohexylphenyl)-N-(4-propan-2-ylphenyl)benzo[c]phenanthren-5-amine.

What is the SMILES notation for N-(4-cyclohexylphenyl)-N-(4-propan-2-ylphenyl)benzo[c]phenanthren-5-amine?

The canonical SMILES for N-(4-cyclohexylphenyl)-N-(4-propan-2-ylphenyl)benzo[c]phenanthren-5-amine is CC(C)c1ccc(N(c2ccc(C3CCCCC3)cc2)c2cc3ccc4ccccc4c3c3ccccc23)cc1.

What is the InChIKey of N-(4-cyclohexylphenyl)-N-(4-propan-2-ylphenyl)benzo[c]phenanthren-5-amine?

The InChIKey is XFJDTOAHKCQZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N/c1-27(2)28-18-22-33(23-19-28)40(34-24-20-30(21-25-34)29-10-4-3-5-11-29)38-26-32-17-16-31-12-6-7-13-35(31)39(32)37-15-9-8-14-36(37)38/h6-9,12-27,29H,3-5,10-11H2,1-2H3.

What are the key properties of N-(4-cyclohexylphenyl)-N-(4-propan-2-ylphenyl)benzo[c]phenanthren-5-amine?

N-(4-cyclohexylphenyl)-N-(4-propan-2-ylphenyl)benzo[c]phenanthren-5-amine has a molecular weight of 519.73 g/mol, XLogP of 11.79, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-cyclohexylphenyl)-N-(4-propan-2-ylphenyl)benzo[c]phenanthren-5-amine is sourced from PubChem (CID 167182127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).