1-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-9-phenylcarbazole

C53H33N5 — CID 168807774

About 1-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-9-phenylcarbazole

1-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-9-phenylcarbazole (PubChem CID 168807774) has the molecular formula C53H33N5 and a molecular weight of 739.88 g/mol. Its IUPAC name is 1-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 1-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-9-phenylcarbazole
• PubChem CID: 168807774
• Molecular Formula: C53H33N5
• Molecular Weight: 739.88 g/mol
• Exact Mass: 739.27
• IUPAC Name: 1-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-9-phenylcarbazole
• SMILES: c1ccc(-c2nc(-c3ccc4c(c3)c3ccccc3n4-c3cccc4c5ccccc5n(-c5ccccc5)c34)nc(-c3cc4ccccc4c4ccccc34)n2)cc1
• InChI: InChI=1S/C53H33N5/c1-3-16-34(17-4-1)51-54-52(56-53(55-51)45-32-35-18-7-8-21-38(35)39-22-9-10-23-40(39)45)36-30-31-48-44(33-36)42-25-12-14-28-47(42)58(48)49-29-15-26-43-41-24-11-13-27-46(41)57(50(43)49)37-19-5-2-6-20-37/h1-33H
• InChIKey: ZDPBMAKDULPIFW-UHFFFAOYSA-N
• XLogP: 13.37
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.88
LogP ≤ 5	13.37
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 1-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-9-phenylcarbazole?

The IUPAC name of 1-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-9-phenylcarbazole (CID 168807774) is 1-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-9-phenylcarbazole.

What is the SMILES notation for 1-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-9-phenylcarbazole?

The canonical SMILES for 1-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-9-phenylcarbazole is c1ccc(-c2nc(-c3ccc4c(c3)c3ccccc3n4-c3cccc4c5ccccc5n(-c5ccccc5)c34)nc(-c3cc4ccccc4c4ccccc34)n2)cc1.

What is the InChIKey of 1-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-9-phenylcarbazole?

The InChIKey is ZDPBMAKDULPIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N5/c1-3-16-34(17-4-1)51-54-52(56-53(55-51)45-32-35-18-7-8-21-38(35)39-22-9-10-23-40(39)45)36-30-31-48-44(33-36)42-25-12-14-28-47(42)58(48)49-29-15-26-43-41-24-11-13-27-46(41)57(50(43)49)37-19-5-2-6-20-37/h1-33H.

What are the key properties of 1-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-9-phenylcarbazole?

1-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-9-phenylcarbazole has a molecular weight of 739.88 g/mol, XLogP of 13.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-9-phenylcarbazole is sourced from PubChem (CID 168807774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).