3-[9-[4-(3,5-dimethyl-3,4,5,6-tetrahydrotriphenylen-2-yl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]carbazol-3-yl]-9-(3,5-diphenylphenyl)carbazole

C83H57N5 — CID 163947328

About 3-[9-[4-(3,5-dimethyl-3,4,5,6-tetrahydrotriphenylen-2-yl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]carbazol-3-yl]-9-(3,5-diphenylphenyl)carbazole

3-[9-[4-(3,5-dimethyl-3,4,5,6-tetrahydrotriphenylen-2-yl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]carbazol-3-yl]-9-(3,5-diphenylphenyl)carbazole (PubChem CID 163947328) has the molecular formula C83H57N5 and a molecular weight of 1124.40 g/mol. Its IUPAC name is 3-[9-[4-(3,5-dimethyl-3,4,5,6-tetrahydrotriphenylen-2-yl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]carbazol-3-yl]-9-(3,5-diphenylphenyl)carbazole.

Molecular Properties

• Compound Name: 3-[9-[4-(3,5-dimethyl-3,4,5,6-tetrahydrotriphenylen-2-yl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]carbazol-3-yl]-9-(3,5-diphenylphenyl)carbazole
• PubChem CID: 163947328
• Molecular Formula: C83H57N5
• Molecular Weight: 1124.40 g/mol
• Exact Mass: 1123.46
• IUPAC Name: 3-[9-[4-(3,5-dimethyl-3,4,5,6-tetrahydrotriphenylen-2-yl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]carbazol-3-yl]-9-(3,5-diphenylphenyl)carbazole
• SMILES: CC1Cc2c3c(c4ccccc4c2C=C1c1nc(-c2ccc4c5ccccc5c5ccccc5c4c2)nc(-n2c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)ccc42)n1)C=CCC3C
• InChI: InChI=1S/C83H57N5/c1-50-20-19-33-69-63-28-12-14-30-65(63)72-49-70(51(2)42-75(72)80(50)69)82-84-81(56-36-39-66-62-27-10-9-25-60(62)61-26-11-13-29-64(61)71(66)48-56)85-83(86-82)88-77-35-18-16-32-68(77)74-47-55(38-41-79(74)88)54-37-40-78-73(46-54)67-31-15-17-34-76(67)87(78)59-44-57(52-21-5-3-6-22-52)43-58(45-59)53-23-7-4-8-24-53/h3-19,21-41,43-51H,20,42H2,1-2H3
• InChIKey: RWGTUFUODCGRBF-UHFFFAOYSA-N
• XLogP: 21.60
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1124.40
LogP ≤ 5	21.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-(3,5-dimethyl-3,4,5,6-tetrahydrotriphenylen-2-yl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]carbazol-3-yl]-9-(3,5-diphenylphenyl)carbazole?

The IUPAC name of 3-[9-[4-(3,5-dimethyl-3,4,5,6-tetrahydrotriphenylen-2-yl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]carbazol-3-yl]-9-(3,5-diphenylphenyl)carbazole (CID 163947328) is 3-[9-[4-(3,5-dimethyl-3,4,5,6-tetrahydrotriphenylen-2-yl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]carbazol-3-yl]-9-(3,5-diphenylphenyl)carbazole.

What is the SMILES notation for 3-[9-[4-(3,5-dimethyl-3,4,5,6-tetrahydrotriphenylen-2-yl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]carbazol-3-yl]-9-(3,5-diphenylphenyl)carbazole?

The canonical SMILES for 3-[9-[4-(3,5-dimethyl-3,4,5,6-tetrahydrotriphenylen-2-yl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]carbazol-3-yl]-9-(3,5-diphenylphenyl)carbazole is CC1Cc2c3c(c4ccccc4c2C=C1c1nc(-c2ccc4c5ccccc5c5ccccc5c4c2)nc(-n2c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)ccc42)n1)C=CCC3C.

What is the InChIKey of 3-[9-[4-(3,5-dimethyl-3,4,5,6-tetrahydrotriphenylen-2-yl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]carbazol-3-yl]-9-(3,5-diphenylphenyl)carbazole?

The InChIKey is RWGTUFUODCGRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H57N5/c1-50-20-19-33-69-63-28-12-14-30-65(63)72-49-70(51(2)42-75(72)80(50)69)82-84-81(56-36-39-66-62-27-10-9-25-60(62)61-26-11-13-29-64(61)71(66)48-56)85-83(86-82)88-77-35-18-16-32-68(77)74-47-55(38-41-79(74)88)54-37-40-78-73(46-54)67-31-15-17-34-76(67)87(78)59-44-57(52-21-5-3-6-22-52)43-58(45-59)53-23-7-4-8-24-53/h3-19,21-41,43-51H,20,42H2,1-2H3.

What are the key properties of 3-[9-[4-(3,5-dimethyl-3,4,5,6-tetrahydrotriphenylen-2-yl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]carbazol-3-yl]-9-(3,5-diphenylphenyl)carbazole?

3-[9-[4-(3,5-dimethyl-3,4,5,6-tetrahydrotriphenylen-2-yl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]carbazol-3-yl]-9-(3,5-diphenylphenyl)carbazole has a molecular weight of 1124.40 g/mol, XLogP of 21.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4-(3,5-dimethyl-3,4,5,6-tetrahydrotriphenylen-2-yl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]carbazol-3-yl]-9-(3,5-diphenylphenyl)carbazole is sourced from PubChem (CID 163947328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).