12-[2-[4-carbazol-9-yl-6-[4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-isocyanophenyl]-5-phenylindolo[3,2-c]carbazole

C59H34N8 — CID 170533192

About 12-[2-[4-carbazol-9-yl-6-[4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-isocyanophenyl]-5-phenylindolo[3,2-c]carbazole

12-[2-[4-carbazol-9-yl-6-[4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-isocyanophenyl]-5-phenylindolo[3,2-c]carbazole (PubChem CID 170533192) has the molecular formula C59H34N8 and a molecular weight of 854.98 g/mol. Its IUPAC name is 12-[2-[4-carbazol-9-yl-6-[4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-isocyanophenyl]-5-phenylindolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 12-[2-[4-carbazol-9-yl-6-[4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-isocyanophenyl]-5-phenylindolo[3,2-c]carbazole
• PubChem CID: 170533192
• Molecular Formula: C59H34N8
• Molecular Weight: 854.98 g/mol
• Exact Mass: 854.29
• IUPAC Name: 12-[2-[4-carbazol-9-yl-6-[4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-isocyanophenyl]-5-phenylindolo[3,2-c]carbazole
• SMILES: [C-]#[N+]c1ccc(-n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c32)c(-c2nc(-c3ccc(-c4ccccc4[N+]#[C-])cc3)nc(-n3c4ccccc4c4ccccc43)n2)c1
• InChI: InChI=1S/C59H34N8/c1-60-39-32-34-53(66-49-24-12-9-21-44(49)45-33-35-54-55(56(45)66)46-22-10-15-27-52(46)65(54)40-16-4-3-5-17-40)47(36-39)58-62-57(38-30-28-37(29-31-38)41-18-6-11-23-48(41)61-2)63-59(64-58)67-50-25-13-7-19-42(50)43-20-8-14-26-51(43)67/h3-36H
• InChIKey: YKZAYFSVHQDWJJ-UHFFFAOYSA-N
• XLogP: 15.27
• TPSA: 62.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.98
LogP ≤ 5	15.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[2-[4-carbazol-9-yl-6-[4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-isocyanophenyl]-5-phenylindolo[3,2-c]carbazole?

The IUPAC name of 12-[2-[4-carbazol-9-yl-6-[4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-isocyanophenyl]-5-phenylindolo[3,2-c]carbazole (CID 170533192) is 12-[2-[4-carbazol-9-yl-6-[4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-isocyanophenyl]-5-phenylindolo[3,2-c]carbazole.

What is the SMILES notation for 12-[2-[4-carbazol-9-yl-6-[4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-isocyanophenyl]-5-phenylindolo[3,2-c]carbazole?

The canonical SMILES for 12-[2-[4-carbazol-9-yl-6-[4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-isocyanophenyl]-5-phenylindolo[3,2-c]carbazole is [C-]#[N+]c1ccc(-n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c32)c(-c2nc(-c3ccc(-c4ccccc4[N+]#[C-])cc3)nc(-n3c4ccccc4c4ccccc43)n2)c1.

What is the InChIKey of 12-[2-[4-carbazol-9-yl-6-[4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-isocyanophenyl]-5-phenylindolo[3,2-c]carbazole?

The InChIKey is YKZAYFSVHQDWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H34N8/c1-60-39-32-34-53(66-49-24-12-9-21-44(49)45-33-35-54-55(56(45)66)46-22-10-15-27-52(46)65(54)40-16-4-3-5-17-40)47(36-39)58-62-57(38-30-28-37(29-31-38)41-18-6-11-23-48(41)61-2)63-59(64-58)67-50-25-13-7-19-42(50)43-20-8-14-26-51(43)67/h3-36H.

What are the key properties of 12-[2-[4-carbazol-9-yl-6-[4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-isocyanophenyl]-5-phenylindolo[3,2-c]carbazole?

12-[2-[4-carbazol-9-yl-6-[4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-isocyanophenyl]-5-phenylindolo[3,2-c]carbazole has a molecular weight of 854.98 g/mol, XLogP of 15.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-[4-carbazol-9-yl-6-[4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-isocyanophenyl]-5-phenylindolo[3,2-c]carbazole is sourced from PubChem (CID 170533192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).