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

C51H30N4O — CID 164714916

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

5-[1-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole (PubChem CID 164714916) has the molecular formula C51H30N4O and a molecular weight of 714.83 g/mol. Its IUPAC name is 5-[1-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 5-[1-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole
• PubChem CID: 164714916
• Molecular Formula: C51H30N4O
• Molecular Weight: 714.83 g/mol
• Exact Mass: 714.24
• IUPAC Name: 5-[1-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole
• SMILES: c1ccc(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3c(-n4c5ccccc5c5cc6ccccc6cc54)ccc4oc5ccccc5c34)n2)cc1
• InChI: InChI=1S/C51H30N4O/c1-2-14-31(15-3-1)49-52-50(41-29-34-18-6-7-19-35(34)36-20-8-9-21-37(36)41)54-51(53-49)48-43(26-27-46-47(48)39-23-11-13-25-45(39)56-46)55-42-24-12-10-22-38(42)40-28-32-16-4-5-17-33(32)30-44(40)55/h1-30H
• InChIKey: PESPTVWXFCUHJZ-UHFFFAOYSA-N
• XLogP: 13.33
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.83
LogP ≤ 5	13.33
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-[1-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole?

The IUPAC name of 5-[1-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole (CID 164714916) is 5-[1-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole.

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

The canonical SMILES for 5-[1-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole is c1ccc(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3c(-n4c5ccccc5c5cc6ccccc6cc54)ccc4oc5ccccc5c34)n2)cc1.

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

The InChIKey is PESPTVWXFCUHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N4O/c1-2-14-31(15-3-1)49-52-50(41-29-34-18-6-7-19-35(34)36-20-8-9-21-37(36)41)54-51(53-49)48-43(26-27-46-47(48)39-23-11-13-25-45(39)56-46)55-42-24-12-10-22-38(42)40-28-32-16-4-5-17-33(32)30-44(40)55/h1-30H.

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

5-[1-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole has a molecular weight of 714.83 g/mol, XLogP of 13.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole is sourced from PubChem (CID 164714916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).