N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(4-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline

C66H57N — CID 170304806

About N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(4-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline

N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(4-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline (PubChem CID 170304806) has the molecular formula C66H57N and a molecular weight of 864.19 g/mol. Its IUPAC name is N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(4-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline.

Molecular Properties

• Compound Name: N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(4-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
• PubChem CID: 170304806
• Molecular Formula: C66H57N
• Molecular Weight: 864.19 g/mol
• Exact Mass: 863.45
• IUPAC Name: N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(4-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
• SMILES: CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4ccc(-c5ccccc5)cc4)c4ccccc4-c4ccccc4-c4ccccc4-c4ccccc4)c23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C66H57N/c1-65(2,3)51-43-50(44-52(45-51)66(4,5)6)55-35-21-27-49-28-22-36-61(64(49)55)60-34-18-20-38-63(60)67(53-41-39-47(40-42-53)46-23-9-7-10-24-46)62-37-19-17-33-59(62)58-32-16-15-31-57(58)56-30-14-13-29-54(56)48-25-11-8-12-26-48/h7-45H,1-6H3
• InChIKey: JQDJQGWMDIPQHN-UHFFFAOYSA-N
• XLogP: 18.91
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.19
LogP ≤ 5	18.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(4-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline?

The IUPAC name of N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(4-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline (CID 170304806) is N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(4-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline.

What is the SMILES notation for N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(4-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline?

The canonical SMILES for N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(4-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline is CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4ccc(-c5ccccc5)cc4)c4ccccc4-c4ccccc4-c4ccccc4-c4ccccc4)c23)cc(C(C)(C)C)c1.

What is the InChIKey of N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(4-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline?

The InChIKey is JQDJQGWMDIPQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H57N/c1-65(2,3)51-43-50(44-52(45-51)66(4,5)6)55-35-21-27-49-28-22-36-61(64(49)55)60-34-18-20-38-63(60)67(53-41-39-47(40-42-53)46-23-9-7-10-24-46)62-37-19-17-33-59(62)58-32-16-15-31-57(58)56-30-14-13-29-54(56)48-25-11-8-12-26-48/h7-45H,1-6H3.

What are the key properties of N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(4-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline?

N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(4-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline has a molecular weight of 864.19 g/mol, XLogP of 18.91, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(4-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 170304806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).