12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(2-isocyanophenyl)indolo[3,2-c]carbazole

C46H28N6 — CID 140820496

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

12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(2-isocyanophenyl)indolo[3,2-c]carbazole (PubChem CID 140820496) has the molecular formula C46H28N6 and a molecular weight of 664.77 g/mol. Its IUPAC name is 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(2-isocyanophenyl)indolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(2-isocyanophenyl)indolo[3,2-c]carbazole
• PubChem CID: 140820496
• Molecular Formula: C46H28N6
• Molecular Weight: 664.77 g/mol
• Exact Mass: 664.24
• IUPAC Name: 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(2-isocyanophenyl)indolo[3,2-c]carbazole
• SMILES: [C-]#[N+]c1ccccc1-n1c2ccccc2c2c1ccc1c3ccccc3n(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c12
• InChI: InChI=1S/C46H28N6/c1-47-37-20-10-13-23-40(37)52-39-22-12-9-19-36(39)42-41(52)29-28-35-34-18-8-11-21-38(34)51(43(35)42)33-26-24-32(25-27-33)46-49-44(30-14-4-2-5-15-30)48-45(50-46)31-16-6-3-7-17-31/h2-29H
• InChIKey: CLSFWPIKPGEHGF-UHFFFAOYSA-N
• XLogP: 11.62
• TPSA: 52.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.77
LogP ≤ 5	11.62
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 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(2-isocyanophenyl)indolo[3,2-c]carbazole?

The IUPAC name of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(2-isocyanophenyl)indolo[3,2-c]carbazole (CID 140820496) is 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(2-isocyanophenyl)indolo[3,2-c]carbazole.

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

The canonical SMILES for 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(2-isocyanophenyl)indolo[3,2-c]carbazole is [C-]#[N+]c1ccccc1-n1c2ccccc2c2c1ccc1c3ccccc3n(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c12.

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

The InChIKey is CLSFWPIKPGEHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N6/c1-47-37-20-10-13-23-40(37)52-39-22-12-9-19-36(39)42-41(52)29-28-35-34-18-8-11-21-38(34)51(43(35)42)33-26-24-32(25-27-33)46-49-44(30-14-4-2-5-15-30)48-45(50-46)31-16-6-3-7-17-31/h2-29H.

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

12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(2-isocyanophenyl)indolo[3,2-c]carbazole has a molecular weight of 664.77 g/mol, XLogP of 11.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(2-isocyanophenyl)indolo[3,2-c]carbazole is sourced from PubChem (CID 140820496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).