1,3,4,5,6,8-hexadeuterio-9-[4-dibenzofuran-4-yl-2-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole

C53H32N4O — CID 172525687

About 1,3,4,5,6,8-hexadeuterio-9-[4-dibenzofuran-4-yl-2-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole

1,3,4,5,6,8-hexadeuterio-9-[4-dibenzofuran-4-yl-2-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole (PubChem CID 172525687) has the molecular formula C53H32N4O and a molecular weight of 746.90 g/mol. Its IUPAC name is 1,3,4,5,6,8-hexadeuterio-9-[4-dibenzofuran-4-yl-2-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 1,3,4,5,6,8-hexadeuterio-9-[4-dibenzofuran-4-yl-2-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole
• PubChem CID: 172525687
• Molecular Formula: C53H32N4O
• Molecular Weight: 746.90 g/mol
• Exact Mass: 746.30
• IUPAC Name: 1,3,4,5,6,8-hexadeuterio-9-[4-dibenzofuran-4-yl-2-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole
• SMILES: [2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])cc([2H])c1n2-c1ccc(-c2cccc3c2oc2ccccc23)cc1-c1nc(-c2ccccc2)nc(-c2cc3ccccc3c3ccccc23)n1
• InChI: InChI=1S/C53H32N4O/c1-2-15-33(16-3-1)51-54-52(44-31-34-17-4-5-18-36(34)38-19-6-7-20-39(38)44)56-53(55-51)45-32-35(37-24-14-25-43-42-23-10-13-28-49(42)58-50(37)43)29-30-48(45)57-46-26-11-8-21-40(46)41-22-9-12-27-47(41)57/h1-32H/i8D,9D,21D,22D,26D,27D
• InChIKey: LLOLBKHPWPJMGW-ODIMJPCFSA-N
• XLogP: 13.84
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.90
LogP ≤ 5	13.84
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 1,3,4,5,6,8-hexadeuterio-9-[4-dibenzofuran-4-yl-2-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole?

The IUPAC name of 1,3,4,5,6,8-hexadeuterio-9-[4-dibenzofuran-4-yl-2-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole (CID 172525687) is 1,3,4,5,6,8-hexadeuterio-9-[4-dibenzofuran-4-yl-2-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole.

What is the SMILES notation for 1,3,4,5,6,8-hexadeuterio-9-[4-dibenzofuran-4-yl-2-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole?

The canonical SMILES for 1,3,4,5,6,8-hexadeuterio-9-[4-dibenzofuran-4-yl-2-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole is [2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])cc([2H])c1n2-c1ccc(-c2cccc3c2oc2ccccc23)cc1-c1nc(-c2ccccc2)nc(-c2cc3ccccc3c3ccccc23)n1.

What is the InChIKey of 1,3,4,5,6,8-hexadeuterio-9-[4-dibenzofuran-4-yl-2-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole?

The InChIKey is LLOLBKHPWPJMGW-ODIMJPCFSA-N. The full InChI is InChI=1S/C53H32N4O/c1-2-15-33(16-3-1)51-54-52(44-31-34-17-4-5-18-36(34)38-19-6-7-20-39(38)44)56-53(55-51)45-32-35(37-24-14-25-43-42-23-10-13-28-49(42)58-50(37)43)29-30-48(45)57-46-26-11-8-21-40(46)41-22-9-12-27-47(41)57/h1-32H/i8D,9D,21D,22D,26D,27D.

What are the key properties of 1,3,4,5,6,8-hexadeuterio-9-[4-dibenzofuran-4-yl-2-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole?

1,3,4,5,6,8-hexadeuterio-9-[4-dibenzofuran-4-yl-2-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole has a molecular weight of 746.90 g/mol, XLogP of 13.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,4,5,6,8-hexadeuterio-9-[4-dibenzofuran-4-yl-2-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole is sourced from PubChem (CID 172525687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).