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

C53H30N6O — CID 155628181

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

9-[4-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(3,5-diisocyanophenyl)carbazole (PubChem CID 155628181) has the molecular formula C53H30N6O and a molecular weight of 766.86 g/mol. Its IUPAC name is 9-[4-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(3,5-diisocyanophenyl)carbazole.

Molecular Properties

• Compound Name: 9-[4-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(3,5-diisocyanophenyl)carbazole
• PubChem CID: 155628181
• Molecular Formula: C53H30N6O
• Molecular Weight: 766.86 g/mol
• Exact Mass: 766.25
• IUPAC Name: 9-[4-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(3,5-diisocyanophenyl)carbazole
• SMILES: [C-]#[N+]c1cc([N+]#[C-])cc(-c2ccc3c4ccccc4n(-c4ccc(-c5cccc6c5oc5ccccc56)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c1
• InChI: InChI=1S/C53H30N6O/c1-54-38-28-37(29-39(32-38)55-2)35-24-26-42-41-18-9-11-22-46(41)59(48(42)31-35)47-27-25-36(40-20-13-21-44-43-19-10-12-23-49(43)60-50(40)44)30-45(47)53-57-51(33-14-5-3-6-15-33)56-52(58-53)34-16-7-4-8-17-34/h3-32H
• InChIKey: VWBFPRWBVBUNNA-UHFFFAOYSA-N
• XLogP: 14.30
• TPSA: 65.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.86
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(3,5-diisocyanophenyl)carbazole?

The IUPAC name of 9-[4-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(3,5-diisocyanophenyl)carbazole (CID 155628181) is 9-[4-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(3,5-diisocyanophenyl)carbazole.

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

The canonical SMILES for 9-[4-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(3,5-diisocyanophenyl)carbazole is [C-]#[N+]c1cc([N+]#[C-])cc(-c2ccc3c4ccccc4n(-c4ccc(-c5cccc6c5oc5ccccc56)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c1.

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

The InChIKey is VWBFPRWBVBUNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30N6O/c1-54-38-28-37(29-39(32-38)55-2)35-24-26-42-41-18-9-11-22-46(41)59(48(42)31-35)47-27-25-36(40-20-13-21-44-43-19-10-12-23-49(43)60-50(40)44)30-45(47)53-57-51(33-14-5-3-6-15-33)56-52(58-53)34-16-7-4-8-17-34/h3-32H.

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

9-[4-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(3,5-diisocyanophenyl)carbazole has a molecular weight of 766.86 g/mol, XLogP of 14.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(3,5-diisocyanophenyl)carbazole is sourced from PubChem (CID 155628181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).