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

C51H35N5 — CID 142521204

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

3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-[(3E)-hexa-1,3,5-trien-3-yl]carbazole (PubChem CID 142521204) has the molecular formula C51H35N5 and a molecular weight of 717.88 g/mol. Its IUPAC name is 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-[(3E)-hexa-1,3,5-trien-3-yl]carbazole.

Molecular Properties

• Compound Name: 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-[(3E)-hexa-1,3,5-trien-3-yl]carbazole
• PubChem CID: 142521204
• Molecular Formula: C51H35N5
• Molecular Weight: 717.88 g/mol
• Exact Mass: 717.29
• IUPAC Name: 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-[(3E)-hexa-1,3,5-trien-3-yl]carbazole
• SMILES: C=C/C=C(\C=C)n1c2ccccc2c2cc(-c3ccc4c5ccccc5n(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c4c3)ccc21
• InChI: InChI=1S/C51H35N5/c1-3-15-39(4-2)55-46-23-14-12-21-42(46)44-32-37(27-31-47(44)55)38-26-30-43-41-20-11-13-22-45(41)56(48(43)33-38)40-28-24-36(25-29-40)51-53-49(34-16-7-5-8-17-34)52-50(54-51)35-18-9-6-10-19-35/h3-33H,1-2H2/b39-15+
• InChIKey: GCOBRROJGMFSMP-AATKOCIRSA-N
• XLogP: 12.96
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.88
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-[(3E)-hexa-1,3,5-trien-3-yl]carbazole (CID 142521204) is 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-[(3E)-hexa-1,3,5-trien-3-yl]carbazole.

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

The canonical SMILES for 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-[(3E)-hexa-1,3,5-trien-3-yl]carbazole is C=C/C=C(\C=C)n1c2ccccc2c2cc(-c3ccc4c5ccccc5n(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c4c3)ccc21.

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

The InChIKey is GCOBRROJGMFSMP-AATKOCIRSA-N. The full InChI is InChI=1S/C51H35N5/c1-3-15-39(4-2)55-46-23-14-12-21-42(46)44-32-37(27-31-47(44)55)38-26-30-43-41-20-11-13-22-45(41)56(48(43)33-38)40-28-24-36(25-29-40)51-53-49(34-16-7-5-8-17-34)52-50(54-51)35-18-9-6-10-19-35/h3-33H,1-2H2/b39-15+.

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

3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-[(3E)-hexa-1,3,5-trien-3-yl]carbazole has a molecular weight of 717.88 g/mol, XLogP of 12.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-[(3E)-hexa-1,3,5-trien-3-yl]carbazole is sourced from PubChem (CID 142521204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).