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

C63H48N6 — CID 102184385

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

4-[(E)-2-[4,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]-N,N-diphenylaniline (PubChem CID 102184385) has the molecular formula C63H48N6 and a molecular weight of 889.12 g/mol. Its IUPAC name is 4-[(E)-2-[4,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[(E)-2-[4,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]-N,N-diphenylaniline
• PubChem CID: 102184385
• Molecular Formula: C63H48N6
• Molecular Weight: 889.12 g/mol
• Exact Mass: 888.39
• IUPAC Name: 4-[(E)-2-[4,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]-N,N-diphenylaniline
• SMILES: C(=C/c1nc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)nc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)n1)\c1ccc(N(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C63H48N6/c1-7-19-52(20-8-1)67(53-21-9-2-10-22-53)58-40-31-49(32-41-58)37-46-61-64-62(47-38-50-33-42-59(43-34-50)68(54-23-11-3-12-24-54)55-25-13-4-14-26-55)66-63(65-61)48-39-51-35-44-60(45-36-51)69(56-27-15-5-16-28-56)57-29-17-6-18-30-57/h1-48H/b46-37+,47-38+,48-39+
• InChIKey: SBBXCDBHQIWUCM-YKPUUXLPSA-N
• XLogP: 16.79
• TPSA: 48.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.12
LogP ≤ 5	16.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[(E)-2-[4,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]-N,N-diphenylaniline (CID 102184385) is 4-[(E)-2-[4,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]-N,N-diphenylaniline.

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

The canonical SMILES for 4-[(E)-2-[4,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]-N,N-diphenylaniline is C(=C/c1nc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)nc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)n1)\c1ccc(N(c2ccccc2)c2ccccc2)cc1.

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

The InChIKey is SBBXCDBHQIWUCM-YKPUUXLPSA-N. The full InChI is InChI=1S/C63H48N6/c1-7-19-52(20-8-1)67(53-21-9-2-10-22-53)58-40-31-49(32-41-58)37-46-61-64-62(47-38-50-33-42-59(43-34-50)68(54-23-11-3-12-24-54)55-25-13-4-14-26-55)66-63(65-61)48-39-51-35-44-60(45-36-51)69(56-27-15-5-16-28-56)57-29-17-6-18-30-57/h1-48H/b46-37+,47-38+,48-39+.

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

4-[(E)-2-[4,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]-N,N-diphenylaniline has a molecular weight of 889.12 g/mol, XLogP of 16.79, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[4,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]-N,N-diphenylaniline is sourced from PubChem (CID 102184385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).