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

C68H57N — CID 170303045

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

2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(4-naphthalen-2-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline (PubChem CID 170303045) has the molecular formula C68H57N and a molecular weight of 888.21 g/mol. Its IUPAC name is 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(4-naphthalen-2-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline.

Molecular Properties

• Compound Name: 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(4-naphthalen-2-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline
• PubChem CID: 170303045
• Molecular Formula: C68H57N
• Molecular Weight: 888.21 g/mol
• Exact Mass: 887.45
• IUPAC Name: 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(4-naphthalen-2-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline
• SMILES: CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4ccc(-c5ccc(-c6cccc7ccccc67)cc5)cc4)c4ccc(-c5ccc6ccccc6c5)cc4)c23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C68H57N/c1-67(2,3)56-43-55(44-57(45-56)68(4,5)6)62-25-14-20-52-21-15-26-64(66(52)62)63-23-11-12-27-65(63)69(59-40-36-49(37-41-59)54-33-30-46-16-7-8-18-53(46)42-54)58-38-34-48(35-39-58)47-28-31-51(32-29-47)61-24-13-19-50-17-9-10-22-60(50)61/h7-45H,1-6H3
• InChIKey: TZGIOKQJZGLOEO-UHFFFAOYSA-N
• XLogP: 19.55
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.21
LogP ≤ 5	19.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

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

The IUPAC name of 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(4-naphthalen-2-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline (CID 170303045) is 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(4-naphthalen-2-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline.

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

The canonical SMILES for 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(4-naphthalen-2-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline is CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4ccc(-c5ccc(-c6cccc7ccccc67)cc5)cc4)c4ccc(-c5ccc6ccccc6c5)cc4)c23)cc(C(C)(C)C)c1.

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

The InChIKey is TZGIOKQJZGLOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H57N/c1-67(2,3)56-43-55(44-57(45-56)68(4,5)6)62-25-14-20-52-21-15-26-64(66(52)62)63-23-11-12-27-65(63)69(59-40-36-49(37-41-59)54-33-30-46-16-7-8-18-53(46)42-54)58-38-34-48(35-39-58)47-28-31-51(32-29-47)61-24-13-19-50-17-9-10-22-60(50)61/h7-45H,1-6H3.

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

2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(4-naphthalen-2-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline has a molecular weight of 888.21 g/mol, XLogP of 19.55, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(4-naphthalen-2-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline is sourced from PubChem (CID 170303045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).