2-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)triphenylen-2-yl]-5,11-diphenylindolo[3,2-b]carbazole

C63H41N5 — CID 163568782

About 2-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)triphenylen-2-yl]-5,11-diphenylindolo[3,2-b]carbazole

2-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)triphenylen-2-yl]-5,11-diphenylindolo[3,2-b]carbazole (PubChem CID 163568782) has the molecular formula C63H41N5 and a molecular weight of 868.06 g/mol. Its IUPAC name is 2-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)triphenylen-2-yl]-5,11-diphenylindolo[3,2-b]carbazole.

Molecular Properties

• Compound Name: 2-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)triphenylen-2-yl]-5,11-diphenylindolo[3,2-b]carbazole
• PubChem CID: 163568782
• Molecular Formula: C63H41N5
• Molecular Weight: 868.06 g/mol
• Exact Mass: 867.34
• IUPAC Name: 2-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)triphenylen-2-yl]-5,11-diphenylindolo[3,2-b]carbazole
• SMILES: c1ccc(C2=NC(c3ccccc3)NC(c3cc(-c4ccc5c(c4)c4cc6c(cc4n5-c4ccccc4)c4ccccc4n6-c4ccccc4)cc4c5ccccc5c5ccccc5c34)=N2)cc1
• InChI: InChI=1S/C63H41N5/c1-5-19-40(20-6-1)61-64-62(41-21-7-2-8-22-41)66-63(65-61)55-37-43(36-54-48-29-14-13-27-46(48)47-28-15-16-31-50(47)60(54)55)42-33-34-57-51(35-42)53-39-58-52(38-59(53)68(57)45-25-11-4-12-26-45)49-30-17-18-32-56(49)67(58)44-23-9-3-10-24-44/h1-39,61H,(H,64,65,66)
• InChIKey: NJORYCFLNRSEIL-UHFFFAOYSA-N
• XLogP: 15.50
• TPSA: 46.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.06
LogP ≤ 5	15.50
H-Bond Donors ≤ 5	1
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 2-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)triphenylen-2-yl]-5,11-diphenylindolo[3,2-b]carbazole?

The IUPAC name of 2-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)triphenylen-2-yl]-5,11-diphenylindolo[3,2-b]carbazole (CID 163568782) is 2-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)triphenylen-2-yl]-5,11-diphenylindolo[3,2-b]carbazole.

What is the SMILES notation for 2-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)triphenylen-2-yl]-5,11-diphenylindolo[3,2-b]carbazole?

The canonical SMILES for 2-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)triphenylen-2-yl]-5,11-diphenylindolo[3,2-b]carbazole is c1ccc(C2=NC(c3ccccc3)NC(c3cc(-c4ccc5c(c4)c4cc6c(cc4n5-c4ccccc4)c4ccccc4n6-c4ccccc4)cc4c5ccccc5c5ccccc5c34)=N2)cc1.

What is the InChIKey of 2-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)triphenylen-2-yl]-5,11-diphenylindolo[3,2-b]carbazole?

The InChIKey is NJORYCFLNRSEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H41N5/c1-5-19-40(20-6-1)61-64-62(41-21-7-2-8-22-41)66-63(65-61)55-37-43(36-54-48-29-14-13-27-46(48)47-28-15-16-31-50(47)60(54)55)42-33-34-57-51(35-42)53-39-58-52(38-59(53)68(57)45-25-11-4-12-26-45)49-30-17-18-32-56(49)67(58)44-23-9-3-10-24-44/h1-39,61H,(H,64,65,66).

What are the key properties of 2-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)triphenylen-2-yl]-5,11-diphenylindolo[3,2-b]carbazole?

2-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)triphenylen-2-yl]-5,11-diphenylindolo[3,2-b]carbazole has a molecular weight of 868.06 g/mol, XLogP of 15.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)triphenylen-2-yl]-5,11-diphenylindolo[3,2-b]carbazole is sourced from PubChem (CID 163568782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).