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

C64H55N — CID 170291271

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

N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(2-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)aniline (PubChem CID 170291271) has the molecular formula C64H55N and a molecular weight of 838.15 g/mol. Its IUPAC name is N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(2-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(2-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)aniline
• PubChem CID: 170291271
• Molecular Formula: C64H55N
• Molecular Weight: 838.15 g/mol
• Exact Mass: 837.43
• IUPAC Name: N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(2-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)aniline
• SMILES: CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4ccccc4-c4ccc(-c5ccccc5)cc4)c4ccccc4-c4cccc5ccccc45)c23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C64H55N/c1-63(2,3)50-41-49(42-51(43-50)64(4,5)6)54-31-19-25-48-26-20-33-58(62(48)54)57-30-14-17-36-61(57)65(60-35-16-13-29-56(60)55-32-18-24-46-23-10-11-27-52(46)55)59-34-15-12-28-53(59)47-39-37-45(38-40-47)44-21-8-7-9-22-44/h7-43H,1-6H3
• InChIKey: NUUORCPHHSIRLR-UHFFFAOYSA-N
• XLogP: 18.39
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.15
LogP ≤ 5	18.39
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-(2-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)aniline?

The IUPAC name of N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(2-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)aniline (CID 170291271) is N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(2-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)aniline.

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

The canonical SMILES for N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(2-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)aniline is CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4ccccc4-c4ccc(-c5ccccc5)cc4)c4ccccc4-c4cccc5ccccc45)c23)cc(C(C)(C)C)c1.

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

The InChIKey is NUUORCPHHSIRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H55N/c1-63(2,3)50-41-49(42-51(43-50)64(4,5)6)54-31-19-25-48-26-20-33-58(62(48)54)57-30-14-17-36-61(57)65(60-35-16-13-29-56(60)55-32-18-24-46-23-10-11-27-52(46)55)59-34-15-12-28-53(59)47-39-37-45(38-40-47)44-21-8-7-9-22-44/h7-43H,1-6H3.

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

N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(2-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)aniline has a molecular weight of 838.15 g/mol, XLogP of 18.39, 8 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-(2-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)aniline is sourced from PubChem (CID 170291271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).