3-ethyl-N-[4-[4-[4-[4-[N-[3-ethyl-4-(4-octylphenyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]-2-methylnaphthalen-1-yl]-3-methylnaphthalen-1-yl]phenyl]-N-[4-(4-methylphenyl)phenyl]-4-(4-octylphenyl)aniline

C104H104N2 — CID 58050735

About 3-ethyl-N-[4-[4-[4-[4-[N-[3-ethyl-4-(4-octylphenyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]-2-methylnaphthalen-1-yl]-3-methylnaphthalen-1-yl]phenyl]-N-[4-(4-methylphenyl)phenyl]-4-(4-octylphenyl)aniline

3-ethyl-N-[4-[4-[4-[4-[N-[3-ethyl-4-(4-octylphenyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]-2-methylnaphthalen-1-yl]-3-methylnaphthalen-1-yl]phenyl]-N-[4-(4-methylphenyl)phenyl]-4-(4-octylphenyl)aniline (PubChem CID 58050735) has the molecular formula C104H104N2 and a molecular weight of 1381.99 g/mol. Its IUPAC name is 3-ethyl-N-[4-[4-[4-[4-[N-[3-ethyl-4-(4-octylphenyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]-2-methylnaphthalen-1-yl]-3-methylnaphthalen-1-yl]phenyl]-N-[4-(4-methylphenyl)phenyl]-4-(4-octylphenyl)aniline.

Molecular Properties

• Compound Name: 3-ethyl-N-[4-[4-[4-[4-[N-[3-ethyl-4-(4-octylphenyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]-2-methylnaphthalen-1-yl]-3-methylnaphthalen-1-yl]phenyl]-N-[4-(4-methylphenyl)phenyl]-4-(4-octylphenyl)aniline
• PubChem CID: 58050735
• Molecular Formula: C104H104N2
• Molecular Weight: 1381.99 g/mol
• Exact Mass: 1380.82
• IUPAC Name: 3-ethyl-N-[4-[4-[4-[4-[N-[3-ethyl-4-(4-octylphenyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]-2-methylnaphthalen-1-yl]-3-methylnaphthalen-1-yl]phenyl]-N-[4-(4-methylphenyl)phenyl]-4-(4-octylphenyl)aniline
• SMILES: CCCCCCCCc1ccc(-c2ccc(N(c3ccc(-c4ccc(C)cc4)cc3)c3ccc(-c4cc(C)c(-c5c(C)cc(-c6ccc(N(c7ccc(-c8ccc(C)cc8)cc7)c7ccc(-c8ccc(CCCCCCCC)cc8)c(CC)c7)cc6)c6ccccc56)c5ccccc45)cc3)cc2CC)cc1
• InChI: InChI=1S/C104H104N2/c1-9-13-15-17-19-21-27-77-37-45-85(46-38-77)95-67-65-93(71-79(95)11-3)105(89-57-49-83(50-58-89)81-41-33-73(5)34-42-81)91-61-53-87(54-62-91)101-69-75(7)103(99-31-25-23-29-97(99)101)104-76(8)70-102(98-30-24-26-32-100(98)104)88-55-63-92(64-56-88)106(90-59-51-84(52-60-90)82-43-35-74(6)36-44-82)94-66-68-96(80(12-4)72-94)86-47-39-78(40-48-86)28-22-20-18-16-14-10-2/h23-26,29-72H,9-22,27-28H2,1-8H3
• InChIKey: BKZFKZRYMLYSAG-UHFFFAOYSA-N
• XLogP: 30.77
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 29
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1381.99
LogP ≤ 5	30.77
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 3-ethyl-N-[4-[4-[4-[4-[N-[3-ethyl-4-(4-octylphenyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]-2-methylnaphthalen-1-yl]-3-methylnaphthalen-1-yl]phenyl]-N-[4-(4-methylphenyl)phenyl]-4-(4-octylphenyl)aniline?

The IUPAC name of 3-ethyl-N-[4-[4-[4-[4-[N-[3-ethyl-4-(4-octylphenyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]-2-methylnaphthalen-1-yl]-3-methylnaphthalen-1-yl]phenyl]-N-[4-(4-methylphenyl)phenyl]-4-(4-octylphenyl)aniline (CID 58050735) is 3-ethyl-N-[4-[4-[4-[4-[N-[3-ethyl-4-(4-octylphenyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]-2-methylnaphthalen-1-yl]-3-methylnaphthalen-1-yl]phenyl]-N-[4-(4-methylphenyl)phenyl]-4-(4-octylphenyl)aniline.

What is the SMILES notation for 3-ethyl-N-[4-[4-[4-[4-[N-[3-ethyl-4-(4-octylphenyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]-2-methylnaphthalen-1-yl]-3-methylnaphthalen-1-yl]phenyl]-N-[4-(4-methylphenyl)phenyl]-4-(4-octylphenyl)aniline?

The canonical SMILES for 3-ethyl-N-[4-[4-[4-[4-[N-[3-ethyl-4-(4-octylphenyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]-2-methylnaphthalen-1-yl]-3-methylnaphthalen-1-yl]phenyl]-N-[4-(4-methylphenyl)phenyl]-4-(4-octylphenyl)aniline is CCCCCCCCc1ccc(-c2ccc(N(c3ccc(-c4ccc(C)cc4)cc3)c3ccc(-c4cc(C)c(-c5c(C)cc(-c6ccc(N(c7ccc(-c8ccc(C)cc8)cc7)c7ccc(-c8ccc(CCCCCCCC)cc8)c(CC)c7)cc6)c6ccccc56)c5ccccc45)cc3)cc2CC)cc1.

What is the InChIKey of 3-ethyl-N-[4-[4-[4-[4-[N-[3-ethyl-4-(4-octylphenyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]-2-methylnaphthalen-1-yl]-3-methylnaphthalen-1-yl]phenyl]-N-[4-(4-methylphenyl)phenyl]-4-(4-octylphenyl)aniline?

The InChIKey is BKZFKZRYMLYSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H104N2/c1-9-13-15-17-19-21-27-77-37-45-85(46-38-77)95-67-65-93(71-79(95)11-3)105(89-57-49-83(50-58-89)81-41-33-73(5)34-42-81)91-61-53-87(54-62-91)101-69-75(7)103(99-31-25-23-29-97(99)101)104-76(8)70-102(98-30-24-26-32-100(98)104)88-55-63-92(64-56-88)106(90-59-51-84(52-60-90)82-43-35-74(6)36-44-82)94-66-68-96(80(12-4)72-94)86-47-39-78(40-48-86)28-22-20-18-16-14-10-2/h23-26,29-72H,9-22,27-28H2,1-8H3.

What are the key properties of 3-ethyl-N-[4-[4-[4-[4-[N-[3-ethyl-4-(4-octylphenyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]-2-methylnaphthalen-1-yl]-3-methylnaphthalen-1-yl]phenyl]-N-[4-(4-methylphenyl)phenyl]-4-(4-octylphenyl)aniline?

3-ethyl-N-[4-[4-[4-[4-[N-[3-ethyl-4-(4-octylphenyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]-2-methylnaphthalen-1-yl]-3-methylnaphthalen-1-yl]phenyl]-N-[4-(4-methylphenyl)phenyl]-4-(4-octylphenyl)aniline has a molecular weight of 1381.99 g/mol, XLogP of 30.77, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-N-[4-[4-[4-[4-[N-[3-ethyl-4-(4-octylphenyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]-2-methylnaphthalen-1-yl]-3-methylnaphthalen-1-yl]phenyl]-N-[4-(4-methylphenyl)phenyl]-4-(4-octylphenyl)aniline is sourced from PubChem (CID 58050735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).