2-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)aniline

C54H49N — CID 170290633

About 2-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)aniline

2-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)aniline (PubChem CID 170290633) has the molecular formula C54H49N and a molecular weight of 711.99 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)aniline.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)aniline
• PubChem CID: 170290633
• Molecular Formula: C54H49N
• Molecular Weight: 711.99 g/mol
• Exact Mass: 711.39
• IUPAC Name: 2-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)aniline
• SMILES: CC(C)(C)c1ccc(-c2ccccc2N(c2cccc(-c3cccc4ccccc34)c2)c2ccccc2-c2cccc3cccc(C4CCCCC4)c23)cc1
• InChI: InChI=1S/C54H49N/c1-54(2,3)43-35-33-40(34-36-43)47-26-9-11-31-51(47)55(44-24-13-23-42(37-44)46-28-14-20-38-19-7-8-25-45(38)46)52-32-12-10-27-49(52)50-30-16-22-41-21-15-29-48(53(41)50)39-17-5-4-6-18-39/h7-16,19-37,39H,4-6,17-18H2,1-3H3
• InChIKey: LYRLOTSTIGEUCN-UHFFFAOYSA-N
• XLogP: 15.81
• 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	711.99
LogP ≤ 5	15.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

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

The IUPAC name of 2-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)aniline (CID 170290633) is 2-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)aniline.

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

The canonical SMILES for 2-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)aniline is CC(C)(C)c1ccc(-c2ccccc2N(c2cccc(-c3cccc4ccccc34)c2)c2ccccc2-c2cccc3cccc(C4CCCCC4)c23)cc1.

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

The InChIKey is LYRLOTSTIGEUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H49N/c1-54(2,3)43-35-33-40(34-36-43)47-26-9-11-31-51(47)55(44-24-13-23-42(37-44)46-28-14-20-38-19-7-8-25-45(38)46)52-32-12-10-27-49(52)50-30-16-22-41-21-15-29-48(53(41)50)39-17-5-4-6-18-39/h7-16,19-37,39H,4-6,17-18H2,1-3H3.

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

2-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)aniline has a molecular weight of 711.99 g/mol, XLogP of 15.81, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)aniline is sourced from PubChem (CID 170290633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).