N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-phenanthren-1-yl-N-(3-phenanthren-1-ylphenyl)aniline

C62H47N — CID 170303020

About N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-phenanthren-1-yl-N-(3-phenanthren-1-ylphenyl)aniline

N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-phenanthren-1-yl-N-(3-phenanthren-1-ylphenyl)aniline (PubChem CID 170303020) has the molecular formula C62H47N and a molecular weight of 806.07 g/mol. Its IUPAC name is N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-phenanthren-1-yl-N-(3-phenanthren-1-ylphenyl)aniline.

Molecular Properties

• Compound Name: N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-phenanthren-1-yl-N-(3-phenanthren-1-ylphenyl)aniline
• PubChem CID: 170303020
• Molecular Formula: C62H47N
• Molecular Weight: 806.07 g/mol
• Exact Mass: 805.37
• IUPAC Name: N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-phenanthren-1-yl-N-(3-phenanthren-1-ylphenyl)aniline
• SMILES: c1cc(-c2cccc3c2ccc2ccccc23)cc(N(c2ccccc2-c2cccc3c2ccc2ccccc23)c2ccccc2-c2cccc3cccc(C4CCCCC4)c23)c1
• InChI: InChI=1S/C62H47N/c1-2-17-42(18-3-1)51-30-13-21-45-22-14-34-59(62(45)51)58-28-9-11-36-61(58)63(47-24-12-23-46(41-47)50-29-15-31-52-48-25-6-4-19-43(48)37-39-55(50)52)60-35-10-8-27-57(60)54-33-16-32-53-49-26-7-5-20-44(49)38-40-56(53)54/h4-16,19-42H,1-3,17-18H2
• InChIKey: ZPAOFPIQAOZXCO-UHFFFAOYSA-N
• XLogP: 17.97
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.07
LogP ≤ 5	17.97
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-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-phenanthren-1-yl-N-(3-phenanthren-1-ylphenyl)aniline?

The IUPAC name of N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-phenanthren-1-yl-N-(3-phenanthren-1-ylphenyl)aniline (CID 170303020) is N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-phenanthren-1-yl-N-(3-phenanthren-1-ylphenyl)aniline.

What is the SMILES notation for N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-phenanthren-1-yl-N-(3-phenanthren-1-ylphenyl)aniline?

The canonical SMILES for N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-phenanthren-1-yl-N-(3-phenanthren-1-ylphenyl)aniline is c1cc(-c2cccc3c2ccc2ccccc23)cc(N(c2ccccc2-c2cccc3c2ccc2ccccc23)c2ccccc2-c2cccc3cccc(C4CCCCC4)c23)c1.

What is the InChIKey of N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-phenanthren-1-yl-N-(3-phenanthren-1-ylphenyl)aniline?

The InChIKey is ZPAOFPIQAOZXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H47N/c1-2-17-42(18-3-1)51-30-13-21-45-22-14-34-59(62(45)51)58-28-9-11-36-61(58)63(47-24-12-23-46(41-47)50-29-15-31-52-48-25-6-4-19-43(48)37-39-55(50)52)60-35-10-8-27-57(60)54-33-16-32-53-49-26-7-5-20-44(49)38-40-56(53)54/h4-16,19-42H,1-3,17-18H2.

What are the key properties of N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-phenanthren-1-yl-N-(3-phenanthren-1-ylphenyl)aniline?

N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-phenanthren-1-yl-N-(3-phenanthren-1-ylphenyl)aniline has a molecular weight of 806.07 g/mol, XLogP of 17.97, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-phenanthren-1-yl-N-(3-phenanthren-1-ylphenyl)aniline is sourced from PubChem (CID 170303020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).