9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-isocyano-6-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole

C68H42F6N6 — CID 158456753

About 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-isocyano-6-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole

9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-isocyano-6-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole (PubChem CID 158456753) has the molecular formula C68H42F6N6 and a molecular weight of 1057.11 g/mol. Its IUPAC name is 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-isocyano-6-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-isocyano-6-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole
• PubChem CID: 158456753
• Molecular Formula: C68H42F6N6
• Molecular Weight: 1057.11 g/mol
• Exact Mass: 1056.34
• IUPAC Name: 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-isocyano-6-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole
• SMILES: [C-]#[N+]c1cccc(-n2c3ccccc3c3cc(-c4cc(C)cc(C(F)(F)F)c4)ccc32)c1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2cc(-c3cc(C)cc(C(F)(F)F)c3)ccc21
• InChI: InChI=1S/C68H42F6N6/c1-40-31-47(35-49(33-40)67(69,70)71)44-25-28-59-53(37-44)51-19-10-12-22-57(51)79(59)61-30-27-46(66-77-64(42-15-6-4-7-16-42)76-65(78-66)43-17-8-5-9-18-43)39-55(61)63-56(75-3)21-14-24-62(63)80-58-23-13-11-20-52(58)54-38-45(26-29-60(54)80)48-32-41(2)34-50(36-48)68(72,73)74/h4-39H,1-2H3
• InChIKey: HLBNHOSMPGAJRY-UHFFFAOYSA-N
• XLogP: 19.27
• TPSA: 52.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1057.11
LogP ≤ 5	19.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-isocyano-6-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole (CID 158456753) is 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-isocyano-6-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole.

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

The canonical SMILES for 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-isocyano-6-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole is [C-]#[N+]c1cccc(-n2c3ccccc3c3cc(-c4cc(C)cc(C(F)(F)F)c4)ccc32)c1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2cc(-c3cc(C)cc(C(F)(F)F)c3)ccc21.

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

The InChIKey is HLBNHOSMPGAJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H42F6N6/c1-40-31-47(35-49(33-40)67(69,70)71)44-25-28-59-53(37-44)51-19-10-12-22-57(51)79(59)61-30-27-46(66-77-64(42-15-6-4-7-16-42)76-65(78-66)43-17-8-5-9-18-43)39-55(61)63-56(75-3)21-14-24-62(63)80-58-23-13-11-20-52(58)54-38-45(26-29-60(54)80)48-32-41(2)34-50(36-48)68(72,73)74/h4-39H,1-2H3.

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

9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-isocyano-6-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole has a molecular weight of 1057.11 g/mol, XLogP of 19.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-isocyano-6-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole is sourced from PubChem (CID 158456753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).