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

C51H30N4O — CID 176817892

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

9-[9-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]carbazole (PubChem CID 176817892) has the molecular formula C51H30N4O and a molecular weight of 714.83 g/mol. Its IUPAC name is 9-[9-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]carbazole.

Molecular Properties

• Compound Name: 9-[9-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]carbazole
• PubChem CID: 176817892
• Molecular Formula: C51H30N4O
• Molecular Weight: 714.83 g/mol
• Exact Mass: 714.24
• IUPAC Name: 9-[9-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]carbazole
• SMILES: c1ccc(-c2nc(-c3ccc4c(ccc5c6ccccc6ccc45)c3)nc(-c3cccc4oc5cc(-n6c7ccccc7c7ccccc76)ccc5c34)n2)cc1
• InChI: InChI=1S/C51H30N4O/c1-2-12-32(13-3-1)49-52-50(34-23-25-37-33(29-34)22-27-38-36-14-5-4-11-31(36)21-26-39(37)38)54-51(53-49)43-17-10-20-46-48(43)42-28-24-35(30-47(42)56-46)55-44-18-8-6-15-40(44)41-16-7-9-19-45(41)55/h1-30H
• InChIKey: FSFLWOIEPJUJMV-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 9-[9-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]carbazole?

The IUPAC name of 9-[9-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]carbazole (CID 176817892) is 9-[9-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]carbazole.

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

The canonical SMILES for 9-[9-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]carbazole is c1ccc(-c2nc(-c3ccc4c(ccc5c6ccccc6ccc45)c3)nc(-c3cccc4oc5cc(-n6c7ccccc7c7ccccc76)ccc5c34)n2)cc1.

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

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

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

9-[9-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]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 9-[9-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]carbazole is sourced from PubChem (CID 176817892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).