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

C72H61N — CID 170304803

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

N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-2,4-diphenyl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]aniline (PubChem CID 170304803) has the molecular formula C72H61N and a molecular weight of 940.29 g/mol. Its IUPAC name is N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-2,4-diphenyl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]aniline.

Molecular Properties

• Compound Name: N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-2,4-diphenyl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]aniline
• PubChem CID: 170304803
• Molecular Formula: C72H61N
• Molecular Weight: 940.29 g/mol
• Exact Mass: 939.48
• IUPAC Name: N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-2,4-diphenyl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]aniline
• SMILES: CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4ccc(-c5ccccc5)cc4-c4ccccc4)c4ccccc4-c4ccccc4-c4ccccc4-c4ccccc4)c23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C72H61N/c1-71(2,3)56-46-55(47-57(49-56)72(4,5)6)59-40-24-32-53-33-25-41-65(70(53)59)64-39-21-23-43-68(64)73(69-45-44-54(50-26-10-7-11-27-50)48-66(69)52-30-14-9-15-31-52)67-42-22-20-38-63(67)62-37-19-18-36-61(62)60-35-17-16-34-58(60)51-28-12-8-13-29-51/h7-49H,1-6H3
• InChIKey: DNYIQZLXQRBARA-UHFFFAOYSA-N
• XLogP: 20.57
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.29
LogP ≤ 5	20.57
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]-2,4-diphenyl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]aniline?

The IUPAC name of N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-2,4-diphenyl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]aniline (CID 170304803) is N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-2,4-diphenyl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]aniline.

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

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

The InChIKey is DNYIQZLXQRBARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H61N/c1-71(2,3)56-46-55(47-57(49-56)72(4,5)6)59-40-24-32-53-33-25-41-65(70(53)59)64-39-21-23-43-68(64)73(69-45-44-54(50-26-10-7-11-27-50)48-66(69)52-30-14-9-15-31-52)67-42-22-20-38-63(67)62-37-19-18-36-61(62)60-35-17-16-34-58(60)51-28-12-8-13-29-51/h7-49H,1-6H3.

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

N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-2,4-diphenyl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]aniline has a molecular weight of 940.29 g/mol, XLogP of 20.57, 10 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]-2,4-diphenyl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]aniline is sourced from PubChem (CID 170304803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).