4-[(E)-2-[4-[4,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]ethenyl]-N,N-diphenylaniline

C81H60N6 — CID 102416901

About 4-[(E)-2-[4-[4,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]ethenyl]-N,N-diphenylaniline

4-[(E)-2-[4-[4,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]ethenyl]-N,N-diphenylaniline (PubChem CID 102416901) has the molecular formula C81H60N6 and a molecular weight of 1117.41 g/mol. Its IUPAC name is 4-[(E)-2-[4-[4,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]ethenyl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[(E)-2-[4-[4,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]ethenyl]-N,N-diphenylaniline
• PubChem CID: 102416901
• Molecular Formula: C81H60N6
• Molecular Weight: 1117.41 g/mol
• Exact Mass: 1116.49
• IUPAC Name: 4-[(E)-2-[4-[4,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]ethenyl]-N,N-diphenylaniline
• SMILES: C(=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)\c1ccc(-c2nc(-c3ccc(/C=C/c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)nc(-c3ccc(/C=C/c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)n2)cc1
• InChI: InChI=1S/C81H60N6/c1-7-19-70(20-8-1)85(71-21-9-2-10-22-71)76-55-43-64(44-56-76)34-31-61-37-49-67(50-38-61)79-82-80(68-51-39-62(40-52-68)32-35-65-45-57-77(58-46-65)86(72-23-11-3-12-24-72)73-25-13-4-14-26-73)84-81(83-79)69-53-41-63(42-54-69)33-36-66-47-59-78(60-48-66)87(74-27-15-5-16-28-74)75-29-17-6-18-30-75/h1-60H/b34-31+,35-32+,36-33+
• InChIKey: GXLBRTFWFVXYND-JCLOTSFOSA-N
• XLogP: 21.79
• TPSA: 48.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1117.41
LogP ≤ 5	21.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[4,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]ethenyl]-N,N-diphenylaniline?

The IUPAC name of 4-[(E)-2-[4-[4,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]ethenyl]-N,N-diphenylaniline (CID 102416901) is 4-[(E)-2-[4-[4,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]ethenyl]-N,N-diphenylaniline.

What is the SMILES notation for 4-[(E)-2-[4-[4,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]ethenyl]-N,N-diphenylaniline?

The canonical SMILES for 4-[(E)-2-[4-[4,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]ethenyl]-N,N-diphenylaniline is C(=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)\c1ccc(-c2nc(-c3ccc(/C=C/c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)nc(-c3ccc(/C=C/c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)n2)cc1.

What is the InChIKey of 4-[(E)-2-[4-[4,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]ethenyl]-N,N-diphenylaniline?

The InChIKey is GXLBRTFWFVXYND-JCLOTSFOSA-N. The full InChI is InChI=1S/C81H60N6/c1-7-19-70(20-8-1)85(71-21-9-2-10-22-71)76-55-43-64(44-56-76)34-31-61-37-49-67(50-38-61)79-82-80(68-51-39-62(40-52-68)32-35-65-45-57-77(58-46-65)86(72-23-11-3-12-24-72)73-25-13-4-14-26-73)84-81(83-79)69-53-41-63(42-54-69)33-36-66-47-59-78(60-48-66)87(74-27-15-5-16-28-74)75-29-17-6-18-30-75/h1-60H/b34-31+,35-32+,36-33+.

What are the key properties of 4-[(E)-2-[4-[4,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]ethenyl]-N,N-diphenylaniline?

4-[(E)-2-[4-[4,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]ethenyl]-N,N-diphenylaniline has a molecular weight of 1117.41 g/mol, XLogP of 21.79, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[4-[4,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]ethenyl]-N,N-diphenylaniline is sourced from PubChem (CID 102416901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).