N-[4-(3-methylpentan-3-yl)phenyl]-N-[4-[4-[4-[4-(N-[4-(3-methylpentan-3-yl)phenyl]-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-4-phenylaniline

C96H104N2 — CID 122651481

About N-[4-(3-methylpentan-3-yl)phenyl]-N-[4-[4-[4-[4-(N-[4-(3-methylpentan-3-yl)phenyl]-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-4-phenylaniline

N-[4-(3-methylpentan-3-yl)phenyl]-N-[4-[4-[4-[4-(N-[4-(3-methylpentan-3-yl)phenyl]-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-4-phenylaniline (PubChem CID 122651481) has the molecular formula C96H104N2 and a molecular weight of 1285.90 g/mol. Its IUPAC name is N-[4-(3-methylpentan-3-yl)phenyl]-N-[4-[4-[4-[4-(N-[4-(3-methylpentan-3-yl)phenyl]-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-4-phenylaniline.

Molecular Properties

• Compound Name: N-[4-(3-methylpentan-3-yl)phenyl]-N-[4-[4-[4-[4-(N-[4-(3-methylpentan-3-yl)phenyl]-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-4-phenylaniline
• PubChem CID: 122651481
• Molecular Formula: C96H104N2
• Molecular Weight: 1285.90 g/mol
• Exact Mass: 1284.82
• IUPAC Name: N-[4-(3-methylpentan-3-yl)phenyl]-N-[4-[4-[4-[4-(N-[4-(3-methylpentan-3-yl)phenyl]-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-4-phenylaniline
• SMILES: CCCCCCCCc1cc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(C(C)(CC)CC)cc3)cc2)c2ccccc2c1-c1c(CCCCCCCC)cc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(C(C)(CC)CC)cc3)cc2)c2ccccc12
• InChI: InChI=1S/C96H104N2/c1-9-15-17-19-21-25-39-77-69-91(75-49-61-83(62-50-75)97(85-65-53-79(54-66-85)95(7,11-3)12-4)81-57-45-73(46-58-81)71-35-27-23-28-36-71)87-41-31-33-43-89(87)93(77)94-78(40-26-22-20-18-16-10-2)70-92(88-42-32-34-44-90(88)94)76-51-63-84(64-52-76)98(86-67-55-80(56-68-86)96(8,13-5)14-6)82-59-47-74(48-60-82)72-37-29-24-30-38-72/h23-24,27-38,41-70H,9-22,25-26,39-40H2,1-8H3
• InChIKey: MFOOPRYFKDSNBO-UHFFFAOYSA-N
• XLogP: 29.23
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 31
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1285.90
LogP ≤ 5	29.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methylpentan-3-yl)phenyl]-N-[4-[4-[4-[4-(N-[4-(3-methylpentan-3-yl)phenyl]-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-4-phenylaniline?

The IUPAC name of N-[4-(3-methylpentan-3-yl)phenyl]-N-[4-[4-[4-[4-(N-[4-(3-methylpentan-3-yl)phenyl]-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-4-phenylaniline (CID 122651481) is N-[4-(3-methylpentan-3-yl)phenyl]-N-[4-[4-[4-[4-(N-[4-(3-methylpentan-3-yl)phenyl]-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-4-phenylaniline.

What is the SMILES notation for N-[4-(3-methylpentan-3-yl)phenyl]-N-[4-[4-[4-[4-(N-[4-(3-methylpentan-3-yl)phenyl]-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-4-phenylaniline?

The canonical SMILES for N-[4-(3-methylpentan-3-yl)phenyl]-N-[4-[4-[4-[4-(N-[4-(3-methylpentan-3-yl)phenyl]-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-4-phenylaniline is CCCCCCCCc1cc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(C(C)(CC)CC)cc3)cc2)c2ccccc2c1-c1c(CCCCCCCC)cc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(C(C)(CC)CC)cc3)cc2)c2ccccc12.

What is the InChIKey of N-[4-(3-methylpentan-3-yl)phenyl]-N-[4-[4-[4-[4-(N-[4-(3-methylpentan-3-yl)phenyl]-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-4-phenylaniline?

The InChIKey is MFOOPRYFKDSNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H104N2/c1-9-15-17-19-21-25-39-77-69-91(75-49-61-83(62-50-75)97(85-65-53-79(54-66-85)95(7,11-3)12-4)81-57-45-73(46-58-81)71-35-27-23-28-36-71)87-41-31-33-43-89(87)93(77)94-78(40-26-22-20-18-16-10-2)70-92(88-42-32-34-44-90(88)94)76-51-63-84(64-52-76)98(86-67-55-80(56-68-86)96(8,13-5)14-6)82-59-47-74(48-60-82)72-37-29-24-30-38-72/h23-24,27-38,41-70H,9-22,25-26,39-40H2,1-8H3.

What are the key properties of N-[4-(3-methylpentan-3-yl)phenyl]-N-[4-[4-[4-[4-(N-[4-(3-methylpentan-3-yl)phenyl]-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-4-phenylaniline?

N-[4-(3-methylpentan-3-yl)phenyl]-N-[4-[4-[4-[4-(N-[4-(3-methylpentan-3-yl)phenyl]-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-4-phenylaniline has a molecular weight of 1285.90 g/mol, XLogP of 29.23, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-methylpentan-3-yl)phenyl]-N-[4-[4-[4-[4-(N-[4-(3-methylpentan-3-yl)phenyl]-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-4-phenylaniline is sourced from PubChem (CID 122651481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).