9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(4-phenylphenyl)phenyl]-2,4,5,7-tetraphenylcarbazole

C81H56N4 — CID 167401552

About 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(4-phenylphenyl)phenyl]-2,4,5,7-tetraphenylcarbazole

9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(4-phenylphenyl)phenyl]-2,4,5,7-tetraphenylcarbazole (PubChem CID 167401552) has the molecular formula C81H56N4 and a molecular weight of 1085.37 g/mol. Its IUPAC name is 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(4-phenylphenyl)phenyl]-2,4,5,7-tetraphenylcarbazole.

Molecular Properties

• Compound Name: 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(4-phenylphenyl)phenyl]-2,4,5,7-tetraphenylcarbazole
• PubChem CID: 167401552
• Molecular Formula: C81H56N4
• Molecular Weight: 1085.37 g/mol
• Exact Mass: 1084.45
• IUPAC Name: 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(4-phenylphenyl)phenyl]-2,4,5,7-tetraphenylcarbazole
• SMILES: C=C/C=C(\C=C)c1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3ccc(-c4ccccc4)cc3)c2-n2c3cc(-c4ccccc4)cc(-c4ccccc4)c3c3c(-c4ccccc4)cc(-c4ccccc4)cc32)cc1
• InChI: InChI=1S/C81H56N4/c1-3-26-55(4-2)59-41-45-63(46-42-59)72-51-69(81-83-79(65-37-22-10-23-38-65)82-80(84-81)66-39-24-11-25-40-66)52-73(64-47-43-60(44-48-64)56-27-12-5-13-28-56)78(72)85-74-53-67(57-29-14-6-15-30-57)49-70(61-33-18-8-19-34-61)76(74)77-71(62-35-20-9-21-36-62)50-68(54-75(77)85)58-31-16-7-17-32-58/h3-54H,1-2H2/b55-26+
• InChIKey: RTEPEVFEMAFXKP-VHPMDJGMSA-N
• XLogP: 21.39
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1085.37
LogP ≤ 5	21.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(4-phenylphenyl)phenyl]-2,4,5,7-tetraphenylcarbazole?

The IUPAC name of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(4-phenylphenyl)phenyl]-2,4,5,7-tetraphenylcarbazole (CID 167401552) is 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(4-phenylphenyl)phenyl]-2,4,5,7-tetraphenylcarbazole.

What is the SMILES notation for 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(4-phenylphenyl)phenyl]-2,4,5,7-tetraphenylcarbazole?

The canonical SMILES for 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(4-phenylphenyl)phenyl]-2,4,5,7-tetraphenylcarbazole is C=C/C=C(\C=C)c1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3ccc(-c4ccccc4)cc3)c2-n2c3cc(-c4ccccc4)cc(-c4ccccc4)c3c3c(-c4ccccc4)cc(-c4ccccc4)cc32)cc1.

What is the InChIKey of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(4-phenylphenyl)phenyl]-2,4,5,7-tetraphenylcarbazole?

The InChIKey is RTEPEVFEMAFXKP-VHPMDJGMSA-N. The full InChI is InChI=1S/C81H56N4/c1-3-26-55(4-2)59-41-45-63(46-42-59)72-51-69(81-83-79(65-37-22-10-23-38-65)82-80(84-81)66-39-24-11-25-40-66)52-73(64-47-43-60(44-48-64)56-27-12-5-13-28-56)78(72)85-74-53-67(57-29-14-6-15-30-57)49-70(61-33-18-8-19-34-61)76(74)77-71(62-35-20-9-21-36-62)50-68(54-75(77)85)58-31-16-7-17-32-58/h3-54H,1-2H2/b55-26+.

What are the key properties of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(4-phenylphenyl)phenyl]-2,4,5,7-tetraphenylcarbazole?

9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(4-phenylphenyl)phenyl]-2,4,5,7-tetraphenylcarbazole has a molecular weight of 1085.37 g/mol, XLogP of 21.39, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(4-phenylphenyl)phenyl]-2,4,5,7-tetraphenylcarbazole is sourced from PubChem (CID 167401552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).