4-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazol-3-yl]-N,N-diphenylaniline

C63H41N5 — CID 90211161

About 4-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazol-3-yl]-N,N-diphenylaniline

4-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazol-3-yl]-N,N-diphenylaniline (PubChem CID 90211161) has the molecular formula C63H41N5 and a molecular weight of 868.06 g/mol. Its IUPAC name is 4-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazol-3-yl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazol-3-yl]-N,N-diphenylaniline
• PubChem CID: 90211161
• Molecular Formula: C63H41N5
• Molecular Weight: 868.06 g/mol
• Exact Mass: 867.34
• IUPAC Name: 4-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazol-3-yl]-N,N-diphenylaniline
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5ccc(-n6c7ccccc7c7cc(-c8ccc(N(c9ccccc9)c9ccccc9)cc8)ccc76)cc5c5ccccc5c4c3)n2)cc1
• InChI: InChI=1S/C63H41N5/c1-5-17-43(18-6-1)61-64-62(44-19-7-2-8-20-44)66-63(65-61)46-31-36-53-54-37-35-50(41-57(54)52-26-14-13-25-51(52)56(53)40-46)68-59-28-16-15-27-55(59)58-39-45(32-38-60(58)68)42-29-33-49(34-30-42)67(47-21-9-3-10-22-47)48-23-11-4-12-24-48/h1-41H
• InChIKey: ZITFIFYJACYGEQ-UHFFFAOYSA-N
• XLogP: 16.57
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.06
LogP ≤ 5	16.57
H-Bond Donors ≤ 5	0
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 4-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazol-3-yl]-N,N-diphenylaniline?

The IUPAC name of 4-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazol-3-yl]-N,N-diphenylaniline (CID 90211161) is 4-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazol-3-yl]-N,N-diphenylaniline.

What is the SMILES notation for 4-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazol-3-yl]-N,N-diphenylaniline?

The canonical SMILES for 4-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazol-3-yl]-N,N-diphenylaniline is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5ccc(-n6c7ccccc7c7cc(-c8ccc(N(c9ccccc9)c9ccccc9)cc8)ccc76)cc5c5ccccc5c4c3)n2)cc1.

What is the InChIKey of 4-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazol-3-yl]-N,N-diphenylaniline?

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

What are the key properties of 4-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazol-3-yl]-N,N-diphenylaniline?

4-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazol-3-yl]-N,N-diphenylaniline has a molecular weight of 868.06 g/mol, XLogP of 16.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazol-3-yl]-N,N-diphenylaniline is sourced from PubChem (CID 90211161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).