3,6-di(carbazol-9-yl)-9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]carbazole

C81H54N6 — CID 167401574

About 3,6-di(carbazol-9-yl)-9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]carbazole

3,6-di(carbazol-9-yl)-9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]carbazole (PubChem CID 167401574) has the molecular formula C81H54N6 and a molecular weight of 1111.37 g/mol. Its IUPAC name is 3,6-di(carbazol-9-yl)-9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]carbazole.

Molecular Properties

• Compound Name: 3,6-di(carbazol-9-yl)-9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]carbazole
• PubChem CID: 167401574
• Molecular Formula: C81H54N6
• Molecular Weight: 1111.37 g/mol
• Exact Mass: 1110.44
• IUPAC Name: 3,6-di(carbazol-9-yl)-9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]carbazole
• SMILES: C=C/C=C\C=C\c1cc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)n2)cc(-c2ccccc2)c1-n1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2cc(-n3c4ccccc4c4ccccc43)ccc21
• InChI: InChI=1S/C81H54N6/c1-2-3-4-9-34-58-47-62(81-83-79(57-32-16-8-17-33-57)82-80(84-81)61-49-59(54-26-10-5-11-27-54)48-60(50-61)55-28-12-6-13-29-55)51-69(56-30-14-7-15-31-56)78(58)87-76-45-43-63(85-72-39-22-18-35-65(72)66-36-19-23-40-73(66)85)52-70(76)71-53-64(44-46-77(71)87)86-74-41-24-20-37-67(74)68-38-21-25-42-75(68)86/h2-53H,1H2/b4-3-,34-9+
• InChIKey: GYYKNKGKGPQTBN-NKVXHXDWSA-N
• XLogP: 20.92
• TPSA: 53.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1111.37
LogP ≤ 5	20.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,6-di(carbazol-9-yl)-9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]carbazole?

The IUPAC name of 3,6-di(carbazol-9-yl)-9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]carbazole (CID 167401574) is 3,6-di(carbazol-9-yl)-9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]carbazole.

What is the SMILES notation for 3,6-di(carbazol-9-yl)-9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]carbazole?

The canonical SMILES for 3,6-di(carbazol-9-yl)-9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]carbazole is C=C/C=C\C=C\c1cc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)n2)cc(-c2ccccc2)c1-n1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2cc(-n3c4ccccc4c4ccccc43)ccc21.

What is the InChIKey of 3,6-di(carbazol-9-yl)-9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]carbazole?

The InChIKey is GYYKNKGKGPQTBN-NKVXHXDWSA-N. The full InChI is InChI=1S/C81H54N6/c1-2-3-4-9-34-58-47-62(81-83-79(57-32-16-8-17-33-57)82-80(84-81)61-49-59(54-26-10-5-11-27-54)48-60(50-61)55-28-12-6-13-29-55)51-69(56-30-14-7-15-31-56)78(58)87-76-45-43-63(85-72-39-22-18-35-65(72)66-36-19-23-40-73(66)85)52-70(76)71-53-64(44-46-77(71)87)86-74-41-24-20-37-67(74)68-38-21-25-42-75(68)86/h2-53H,1H2/b4-3-,34-9+.

What are the key properties of 3,6-di(carbazol-9-yl)-9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]carbazole?

3,6-di(carbazol-9-yl)-9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]carbazole has a molecular weight of 1111.37 g/mol, XLogP of 20.92, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-di(carbazol-9-yl)-9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]carbazole is sourced from PubChem (CID 167401574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).