2-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-9-pyren-1-ylcarbazole

C55H30N4O2 — CID 170534438

About 2-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-9-pyren-1-ylcarbazole

2-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-9-pyren-1-ylcarbazole (PubChem CID 170534438) has the molecular formula C55H30N4O2 and a molecular weight of 778.87 g/mol. Its IUPAC name is 2-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-9-pyren-1-ylcarbazole.

Molecular Properties

• Compound Name: 2-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-9-pyren-1-ylcarbazole
• PubChem CID: 170534438
• Molecular Formula: C55H30N4O2
• Molecular Weight: 778.87 g/mol
• Exact Mass: 778.24
• IUPAC Name: 2-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-9-pyren-1-ylcarbazole
• SMILES: c1cc2ccc3ccc(-n4c5ccccc5c5ccc(-c6nc(-c7ccc8c(c7)oc7ccccc78)nc(-c7cccc8c7oc7ccccc78)n6)cc54)c4ccc(c1)c2c34
• InChI: InChI=1S/C55H30N4O2/c1-4-16-44-36(11-1)37-25-22-34(29-46(37)59(44)45-28-24-33-20-19-31-9-7-10-32-21-27-42(45)51(33)50(31)32)53-56-54(35-23-26-40-38-12-2-5-17-47(38)60-49(40)30-35)58-55(57-53)43-15-8-14-41-39-13-3-6-18-48(39)61-52(41)43/h1-30H
• InChIKey: ALGAPJHWBRXQBB-UHFFFAOYSA-N
• XLogP: 14.67
• TPSA: 69.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.87
LogP ≤ 5	14.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-9-pyren-1-ylcarbazole?

The IUPAC name of 2-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-9-pyren-1-ylcarbazole (CID 170534438) is 2-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-9-pyren-1-ylcarbazole.

What is the SMILES notation for 2-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-9-pyren-1-ylcarbazole?

The canonical SMILES for 2-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-9-pyren-1-ylcarbazole is c1cc2ccc3ccc(-n4c5ccccc5c5ccc(-c6nc(-c7ccc8c(c7)oc7ccccc78)nc(-c7cccc8c7oc7ccccc78)n6)cc54)c4ccc(c1)c2c34.

What is the InChIKey of 2-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-9-pyren-1-ylcarbazole?

The InChIKey is ALGAPJHWBRXQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H30N4O2/c1-4-16-44-36(11-1)37-25-22-34(29-46(37)59(44)45-28-24-33-20-19-31-9-7-10-32-21-27-42(45)51(33)50(31)32)53-56-54(35-23-26-40-38-12-2-5-17-47(38)60-49(40)30-35)58-55(57-53)43-15-8-14-41-39-13-3-6-18-48(39)61-52(41)43/h1-30H.

What are the key properties of 2-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-9-pyren-1-ylcarbazole?

2-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-9-pyren-1-ylcarbazole has a molecular weight of 778.87 g/mol, XLogP of 14.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-9-pyren-1-ylcarbazole is sourced from PubChem (CID 170534438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).