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

C57H37N5 — CID 90211143

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

9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-N,N-diphenylcarbazol-3-amine (PubChem CID 90211143) has the molecular formula C57H37N5 and a molecular weight of 791.96 g/mol. Its IUPAC name is 9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-N,N-diphenylcarbazol-3-amine.

Molecular Properties

• Compound Name: 9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-N,N-diphenylcarbazol-3-amine
• PubChem CID: 90211143
• Molecular Formula: C57H37N5
• Molecular Weight: 791.96 g/mol
• Exact Mass: 791.30
• IUPAC Name: 9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-N,N-diphenylcarbazol-3-amine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5ccc(-n6c7ccccc7c7cc(N(c8ccccc8)c8ccccc8)ccc76)cc5c5ccccc5c4c3)n2)cc1
• InChI: InChI=1S/C57H37N5/c1-5-17-38(18-6-1)55-58-56(39-19-7-2-8-20-39)60-57(59-55)40-29-32-47-48-33-30-44(36-51(48)46-26-14-13-25-45(46)50(47)35-40)62-53-28-16-15-27-49(53)52-37-43(31-34-54(52)62)61(41-21-9-3-10-22-41)42-23-11-4-12-24-42/h1-37H
• InChIKey: IOQWQDHVVHTAOI-UHFFFAOYSA-N
• XLogP: 14.90
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.96
LogP ≤ 5	14.90
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 9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-N,N-diphenylcarbazol-3-amine?

The IUPAC name of 9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-N,N-diphenylcarbazol-3-amine (CID 90211143) is 9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-N,N-diphenylcarbazol-3-amine.

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

The canonical SMILES for 9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-N,N-diphenylcarbazol-3-amine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5ccc(-n6c7ccccc7c7cc(N(c8ccccc8)c8ccccc8)ccc76)cc5c5ccccc5c4c3)n2)cc1.

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

The InChIKey is IOQWQDHVVHTAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37N5/c1-5-17-38(18-6-1)55-58-56(39-19-7-2-8-20-39)60-57(59-55)40-29-32-47-48-33-30-44(36-51(48)46-26-14-13-25-45(46)50(47)35-40)62-53-28-16-15-27-49(53)52-37-43(31-34-54(52)62)61(41-21-9-3-10-22-41)42-23-11-4-12-24-42/h1-37H.

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

9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-N,N-diphenylcarbazol-3-amine has a molecular weight of 791.96 g/mol, XLogP of 14.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-N,N-diphenylcarbazol-3-amine is sourced from PubChem (CID 90211143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).