N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[2-(9,9-diphenylfluoren-2-yl)phenyl]-2,4-diphenylaniline

C79H65N — CID 170293885

About N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[2-(9,9-diphenylfluoren-2-yl)phenyl]-2,4-diphenylaniline

N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[2-(9,9-diphenylfluoren-2-yl)phenyl]-2,4-diphenylaniline (PubChem CID 170293885) has the molecular formula C79H65N and a molecular weight of 1028.40 g/mol. Its IUPAC name is N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[2-(9,9-diphenylfluoren-2-yl)phenyl]-2,4-diphenylaniline.

Molecular Properties

• Compound Name: N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[2-(9,9-diphenylfluoren-2-yl)phenyl]-2,4-diphenylaniline
• PubChem CID: 170293885
• Molecular Formula: C79H65N
• Molecular Weight: 1028.40 g/mol
• Exact Mass: 1027.51
• IUPAC Name: N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[2-(9,9-diphenylfluoren-2-yl)phenyl]-2,4-diphenylaniline
• SMILES: CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4ccccc4-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)c4ccc(-c5ccccc5)cc4-c4ccccc4)c23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C79H65N/c1-77(2,3)62-49-59(50-63(53-62)78(4,5)6)65-40-25-31-56-32-26-41-69(76(56)65)68-39-21-24-44-74(68)80(75-48-46-57(54-27-11-7-12-28-54)51-70(75)55-29-13-8-14-30-55)73-43-23-20-37-64(73)58-45-47-67-66-38-19-22-42-71(66)79(72(67)52-58,60-33-15-9-16-34-60)61-35-17-10-18-36-61/h7-53H,1-6H3
• InChIKey: YGYJKRLPNAUKGK-UHFFFAOYSA-N
• XLogP: 21.60
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1028.40
LogP ≤ 5	21.60
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-(9,9-diphenylfluoren-2-yl)phenyl]-2,4-diphenylaniline?

The IUPAC name of N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[2-(9,9-diphenylfluoren-2-yl)phenyl]-2,4-diphenylaniline (CID 170293885) is N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[2-(9,9-diphenylfluoren-2-yl)phenyl]-2,4-diphenylaniline.

What is the SMILES notation for N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[2-(9,9-diphenylfluoren-2-yl)phenyl]-2,4-diphenylaniline?

The canonical SMILES for N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[2-(9,9-diphenylfluoren-2-yl)phenyl]-2,4-diphenylaniline is CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4ccccc4-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)c4ccc(-c5ccccc5)cc4-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-[2-(9,9-diphenylfluoren-2-yl)phenyl]-2,4-diphenylaniline?

The InChIKey is YGYJKRLPNAUKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H65N/c1-77(2,3)62-49-59(50-63(53-62)78(4,5)6)65-40-25-31-56-32-26-41-69(76(56)65)68-39-21-24-44-74(68)80(75-48-46-57(54-27-11-7-12-28-54)51-70(75)55-29-13-8-14-30-55)73-43-23-20-37-64(73)58-45-47-67-66-38-19-22-42-71(66)79(72(67)52-58,60-33-15-9-16-34-60)61-35-17-10-18-36-61/h7-53H,1-6H3.

What are the key properties of N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[2-(9,9-diphenylfluoren-2-yl)phenyl]-2,4-diphenylaniline?

N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[2-(9,9-diphenylfluoren-2-yl)phenyl]-2,4-diphenylaniline has a molecular weight of 1028.40 g/mol, XLogP of 21.60, 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]-N-[2-(9,9-diphenylfluoren-2-yl)phenyl]-2,4-diphenylaniline is sourced from PubChem (CID 170293885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).