2-(8-cyclohexylnaphthalen-1-yl)-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline

C54H43N — CID 170303009

About 2-(8-cyclohexylnaphthalen-1-yl)-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline

2-(8-cyclohexylnaphthalen-1-yl)-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline (PubChem CID 170303009) has the molecular formula C54H43N and a molecular weight of 705.95 g/mol. Its IUPAC name is 2-(8-cyclohexylnaphthalen-1-yl)-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline.

Molecular Properties

• Compound Name: 2-(8-cyclohexylnaphthalen-1-yl)-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline
• PubChem CID: 170303009
• Molecular Formula: C54H43N
• Molecular Weight: 705.95 g/mol
• Exact Mass: 705.34
• IUPAC Name: 2-(8-cyclohexylnaphthalen-1-yl)-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline
• SMILES: c1cc(-c2cccc3ccccc23)cc(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2ccccc2-c2cccc3cccc(C4CCCCC4)c23)c1
• InChI: InChI=1S/C54H43N/c1-2-15-41(16-3-1)50-27-12-20-42-21-13-28-52(54(42)50)51-25-8-9-29-53(51)55(46-34-32-39(33-35-46)44-31-30-38-14-4-5-18-43(38)36-44)47-23-10-22-45(37-47)49-26-11-19-40-17-6-7-24-48(40)49/h4-14,17-37,41H,1-3,15-16H2
• InChIKey: ZCGAOZSKGMMOPV-UHFFFAOYSA-N
• XLogP: 15.66
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.95
LogP ≤ 5	15.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 2-(8-cyclohexylnaphthalen-1-yl)-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline?

The IUPAC name of 2-(8-cyclohexylnaphthalen-1-yl)-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline (CID 170303009) is 2-(8-cyclohexylnaphthalen-1-yl)-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline.

What is the SMILES notation for 2-(8-cyclohexylnaphthalen-1-yl)-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline?

The canonical SMILES for 2-(8-cyclohexylnaphthalen-1-yl)-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline is c1cc(-c2cccc3ccccc23)cc(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2ccccc2-c2cccc3cccc(C4CCCCC4)c23)c1.

What is the InChIKey of 2-(8-cyclohexylnaphthalen-1-yl)-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline?

The InChIKey is ZCGAOZSKGMMOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H43N/c1-2-15-41(16-3-1)50-27-12-20-42-21-13-28-52(54(42)50)51-25-8-9-29-53(51)55(46-34-32-39(33-35-46)44-31-30-38-14-4-5-18-43(38)36-44)47-23-10-22-45(37-47)49-26-11-19-40-17-6-7-24-48(40)49/h4-14,17-37,41H,1-3,15-16H2.

What are the key properties of 2-(8-cyclohexylnaphthalen-1-yl)-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline?

2-(8-cyclohexylnaphthalen-1-yl)-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline has a molecular weight of 705.95 g/mol, XLogP of 15.66, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8-cyclohexylnaphthalen-1-yl)-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline is sourced from PubChem (CID 170303009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).