5-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7-phenylindolo[2,3-b]carbazole

C46H28N6 — CID 166591978

About 5-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7-phenylindolo[2,3-b]carbazole

5-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7-phenylindolo[2,3-b]carbazole (PubChem CID 166591978) has the molecular formula C46H28N6 and a molecular weight of 664.77 g/mol. Its IUPAC name is 5-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7-phenylindolo[2,3-b]carbazole.

Molecular Properties

• Compound Name: 5-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7-phenylindolo[2,3-b]carbazole
• PubChem CID: 166591978
• Molecular Formula: C46H28N6
• Molecular Weight: 664.77 g/mol
• Exact Mass: 664.24
• IUPAC Name: 5-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7-phenylindolo[2,3-b]carbazole
• SMILES: [C-]#[N+]c1cccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5cc6c7ccccc7n(-c7ccccc7)c6cc54)c3)n2)c1
• InChI: InChI=1S/C46H28N6/c1-47-33-18-12-16-31(26-33)45-48-44(30-14-4-2-5-15-30)49-46(50-45)32-17-13-21-35(27-32)52-41-25-11-9-23-37(41)39-28-38-36-22-8-10-24-40(36)51(42(38)29-43(39)52)34-19-6-3-7-20-34/h2-29H
• InChIKey: RBNQYSXMVOSXMY-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 5-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7-phenylindolo[2,3-b]carbazole?

The IUPAC name of 5-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7-phenylindolo[2,3-b]carbazole (CID 166591978) is 5-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7-phenylindolo[2,3-b]carbazole.

What is the SMILES notation for 5-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7-phenylindolo[2,3-b]carbazole?

The canonical SMILES for 5-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7-phenylindolo[2,3-b]carbazole is [C-]#[N+]c1cccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5cc6c7ccccc7n(-c7ccccc7)c6cc54)c3)n2)c1.

What is the InChIKey of 5-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7-phenylindolo[2,3-b]carbazole?

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

What are the key properties of 5-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7-phenylindolo[2,3-b]carbazole?

5-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7-phenylindolo[2,3-b]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 5-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7-phenylindolo[2,3-b]carbazole is sourced from PubChem (CID 166591978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).