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

C84H78Br2N2 — CID 87103295

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

N-(4-bromophenyl)-N-[4-[4-[4-[4-(N-(4-bromophenyl)-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-4-phenylaniline (PubChem CID 87103295) has the molecular formula C84H78Br2N2 and a molecular weight of 1275.37 g/mol. Its IUPAC name is N-(4-bromophenyl)-N-[4-[4-[4-[4-(N-(4-bromophenyl)-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-4-phenylaniline.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-N-[4-[4-[4-[4-(N-(4-bromophenyl)-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-4-phenylaniline
• PubChem CID: 87103295
• Molecular Formula: C84H78Br2N2
• Molecular Weight: 1275.37 g/mol
• Exact Mass: 1272.45
• IUPAC Name: N-(4-bromophenyl)-N-[4-[4-[4-[4-(N-(4-bromophenyl)-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-4-phenylaniline
• SMILES: CCCCCCCCc1cc(-c2ccc(N(c3ccc(Br)cc3)c3ccc(-c4ccccc4)cc3)cc2)c2ccccc2c1-c1c(CCCCCCCC)cc(-c2ccc(N(c3ccc(Br)cc3)c3ccc(-c4ccccc4)cc3)cc2)c2ccccc12
• InChI: InChI=1S/C84H78Br2N2/c1-3-5-7-9-11-15-29-67-59-81(65-39-51-73(52-40-65)87(75-55-43-69(85)44-56-75)71-47-35-63(36-48-71)61-25-17-13-18-26-61)77-31-21-23-33-79(77)83(67)84-68(30-16-12-10-8-6-4-2)60-82(78-32-22-24-34-80(78)84)66-41-53-74(54-42-66)88(76-57-45-70(86)46-58-76)72-49-37-64(38-50-72)62-27-19-14-20-28-62/h13-14,17-28,31-60H,3-12,15-16,29-30H2,1-2H3
• InChIKey: AACGLPUQVLFGRD-UHFFFAOYSA-N
• XLogP: 26.60
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 25
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1275.37
LogP ≤ 5	26.60
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-bromophenyl)-N-[4-[4-[4-[4-(N-(4-bromophenyl)-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-4-phenylaniline?

The IUPAC name of N-(4-bromophenyl)-N-[4-[4-[4-[4-(N-(4-bromophenyl)-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-4-phenylaniline (CID 87103295) is N-(4-bromophenyl)-N-[4-[4-[4-[4-(N-(4-bromophenyl)-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-4-phenylaniline.

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

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

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

The InChIKey is AACGLPUQVLFGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H78Br2N2/c1-3-5-7-9-11-15-29-67-59-81(65-39-51-73(52-40-65)87(75-55-43-69(85)44-56-75)71-47-35-63(36-48-71)61-25-17-13-18-26-61)77-31-21-23-33-79(77)83(67)84-68(30-16-12-10-8-6-4-2)60-82(78-32-22-24-34-80(78)84)66-41-53-74(54-42-66)88(76-57-45-70(86)46-58-76)72-49-37-64(38-50-72)62-27-19-14-20-28-62/h13-14,17-28,31-60H,3-12,15-16,29-30H2,1-2H3.

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

N-(4-bromophenyl)-N-[4-[4-[4-[4-(N-(4-bromophenyl)-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-4-phenylaniline has a molecular weight of 1275.37 g/mol, XLogP of 26.60, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-N-[4-[4-[4-[4-(N-(4-bromophenyl)-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-4-phenylaniline is sourced from PubChem (CID 87103295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).