5-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole

C53H33N5 — CID 139342074

About 5-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole

5-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole (PubChem CID 139342074) has the molecular formula C53H33N5 and a molecular weight of 739.88 g/mol. Its IUPAC name is 5-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole.

Molecular Properties

• Compound Name: 5-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole
• PubChem CID: 139342074
• Molecular Formula: C53H33N5
• Molecular Weight: 739.88 g/mol
• Exact Mass: 739.27
• IUPAC Name: 5-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole
• SMILES: c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5cc6c7ccccc7n(-c7ccccc7)c6cc54)c3)nc(-c3cc4ccccc4c4ccccc34)n2)cc1
• InChI: InChI=1S/C53H33N5/c1-3-16-34(17-4-1)51-54-52(56-53(55-51)46-31-35-18-7-8-23-39(35)40-24-9-10-25-41(40)46)36-19-15-22-38(30-36)58-48-29-14-12-27-43(48)45-32-44-42-26-11-13-28-47(42)57(49(44)33-50(45)58)37-20-5-2-6-21-37/h1-33H
• InChIKey: KTHCYYFKXHBGPJ-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 5-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole?

The IUPAC name of 5-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole (CID 139342074) is 5-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole.

What is the SMILES notation for 5-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole?

The canonical SMILES for 5-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole is c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5cc6c7ccccc7n(-c7ccccc7)c6cc54)c3)nc(-c3cc4ccccc4c4ccccc34)n2)cc1.

What is the InChIKey of 5-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole?

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

What are the key properties of 5-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole?

5-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole 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 5-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole is sourced from PubChem (CID 139342074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).