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

C47H30N4 — CID 139342070

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

3-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole (PubChem CID 139342070) has the molecular formula C47H30N4 and a molecular weight of 650.79 g/mol. Its IUPAC name is 3-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole
• PubChem CID: 139342070
• Molecular Formula: C47H30N4
• Molecular Weight: 650.79 g/mol
• Exact Mass: 650.25
• IUPAC Name: 3-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole
• SMILES: c1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3)nc(-c3cc4ccccc4c4ccccc34)n2)cc1
• InChI: InChI=1S/C47H30N4/c1-3-14-31(15-4-1)45-48-46(50-47(49-45)42-30-34-16-7-8-21-37(34)38-22-9-10-23-39(38)42)35-18-13-17-32(28-35)33-26-27-44-41(29-33)40-24-11-12-25-43(40)51(44)36-19-5-2-6-20-36/h1-30H
• InChIKey: AAXCNHMGUCSFSX-UHFFFAOYSA-N
• XLogP: 11.94
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.79
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole (CID 139342070) is 3-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole.

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

The canonical SMILES for 3-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole is c1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3)nc(-c3cc4ccccc4c4ccccc34)n2)cc1.

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

The InChIKey is AAXCNHMGUCSFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N4/c1-3-14-31(15-4-1)45-48-46(50-47(49-45)42-30-34-16-7-8-21-37(34)38-22-9-10-23-39(38)42)35-18-13-17-32(28-35)33-26-27-44-41(29-33)40-24-11-12-25-43(40)51(44)36-19-5-2-6-20-36/h1-30H.

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

3-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole has a molecular weight of 650.79 g/mol, XLogP of 11.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole is sourced from PubChem (CID 139342070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).