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

C99H110N2 — CID 88561759

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

N-[4-[4-[4-[4-(N-[4-(4-methylheptan-4-yl)phenyl]-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-N-[4-(3-methylhexan-3-yl)phenyl]-4-phenylaniline (PubChem CID 88561759) has the molecular formula C99H110N2 and a molecular weight of 1327.98 g/mol. Its IUPAC name is N-[4-[4-[4-[4-(N-[4-(4-methylheptan-4-yl)phenyl]-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-N-[4-(3-methylhexan-3-yl)phenyl]-4-phenylaniline.

Molecular Properties

• Compound Name: N-[4-[4-[4-[4-(N-[4-(4-methylheptan-4-yl)phenyl]-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-N-[4-(3-methylhexan-3-yl)phenyl]-4-phenylaniline
• PubChem CID: 88561759
• Molecular Formula: C99H110N2
• Molecular Weight: 1327.98 g/mol
• Exact Mass: 1326.87
• IUPAC Name: N-[4-[4-[4-[4-(N-[4-(4-methylheptan-4-yl)phenyl]-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-N-[4-(3-methylhexan-3-yl)phenyl]-4-phenylaniline
• SMILES: CCCCCCCCc1cc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(C(C)(CC)CCC)cc3)cc2)c2ccccc2c1-c1c(CCCCCCCC)cc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(C(C)(CCC)CCC)cc3)cc2)c2ccccc12
• InChI: InChI=1S/C99H110N2/c1-9-15-17-19-21-25-39-80-72-94(78-49-61-86(62-50-78)100(84-57-45-76(46-58-84)74-35-27-23-28-36-74)88-65-53-82(54-66-88)98(7,14-6)69-11-3)90-41-31-33-43-92(90)96(80)97-81(40-26-22-20-18-16-10-2)73-95(91-42-32-34-44-93(91)97)79-51-63-87(64-52-79)101(85-59-47-77(48-60-85)75-37-29-24-30-38-75)89-67-55-83(56-68-89)99(8,70-12-4)71-13-5/h23-24,27-38,41-68,72-73H,9-22,25-26,39-40,69-71H2,1-8H3
• InChIKey: JOHYTVRMUQCNAT-UHFFFAOYSA-N
• XLogP: 30.40
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 34
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1327.98
LogP ≤ 5	30.40
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-[4-[4-[4-(N-[4-(4-methylheptan-4-yl)phenyl]-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-N-[4-(3-methylhexan-3-yl)phenyl]-4-phenylaniline?

The IUPAC name of N-[4-[4-[4-[4-(N-[4-(4-methylheptan-4-yl)phenyl]-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-N-[4-(3-methylhexan-3-yl)phenyl]-4-phenylaniline (CID 88561759) is N-[4-[4-[4-[4-(N-[4-(4-methylheptan-4-yl)phenyl]-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-N-[4-(3-methylhexan-3-yl)phenyl]-4-phenylaniline.

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

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

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

The InChIKey is JOHYTVRMUQCNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H110N2/c1-9-15-17-19-21-25-39-80-72-94(78-49-61-86(62-50-78)100(84-57-45-76(46-58-84)74-35-27-23-28-36-74)88-65-53-82(54-66-88)98(7,14-6)69-11-3)90-41-31-33-43-92(90)96(80)97-81(40-26-22-20-18-16-10-2)73-95(91-42-32-34-44-93(91)97)79-51-63-87(64-52-79)101(85-59-47-77(48-60-85)75-37-29-24-30-38-75)89-67-55-83(56-68-89)99(8,70-12-4)71-13-5/h23-24,27-38,41-68,72-73H,9-22,25-26,39-40,69-71H2,1-8H3.

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

N-[4-[4-[4-[4-(N-[4-(4-methylheptan-4-yl)phenyl]-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-N-[4-(3-methylhexan-3-yl)phenyl]-4-phenylaniline has a molecular weight of 1327.98 g/mol, XLogP of 30.40, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-[4-(N-[4-(4-methylheptan-4-yl)phenyl]-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-N-[4-(3-methylhexan-3-yl)phenyl]-4-phenylaniline is sourced from PubChem (CID 88561759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).