9-[9-(4-cyclopenta-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2,7-diphenylcarbazole

C50H32N4O — CID 166670392

About 9-[9-(4-cyclopenta-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2,7-diphenylcarbazole

9-[9-(4-cyclopenta-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2,7-diphenylcarbazole (PubChem CID 166670392) has the molecular formula C50H32N4O and a molecular weight of 704.83 g/mol. Its IUPAC name is 9-[9-(4-cyclopenta-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2,7-diphenylcarbazole.

Molecular Properties

• Compound Name: 9-[9-(4-cyclopenta-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2,7-diphenylcarbazole
• PubChem CID: 166670392
• Molecular Formula: C50H32N4O
• Molecular Weight: 704.83 g/mol
• Exact Mass: 704.26
• IUPAC Name: 9-[9-(4-cyclopenta-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2,7-diphenylcarbazole
• SMILES: C1=CC(c2nc(-c3ccccc3)nc(-c3cccc4oc5cc(-n6c7cc(-c8ccccc8)ccc7c7ccc(-c8ccccc8)cc76)ccc5c34)n2)C=C1
• InChI: InChI=1S/C50H32N4O/c1-4-13-32(14-5-1)36-23-26-39-40-27-24-37(33-15-6-2-7-16-33)30-44(40)54(43(39)29-36)38-25-28-41-46(31-38)55-45-22-12-21-42(47(41)45)50-52-48(34-17-8-3-9-18-34)51-49(53-50)35-19-10-11-20-35/h1-31,35H
• InChIKey: HFNIJVQQCXMJBQ-UHFFFAOYSA-N
• XLogP: 12.75
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.83
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[9-(4-cyclopenta-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2,7-diphenylcarbazole?

The IUPAC name of 9-[9-(4-cyclopenta-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2,7-diphenylcarbazole (CID 166670392) is 9-[9-(4-cyclopenta-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2,7-diphenylcarbazole.

What is the SMILES notation for 9-[9-(4-cyclopenta-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2,7-diphenylcarbazole?

The canonical SMILES for 9-[9-(4-cyclopenta-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2,7-diphenylcarbazole is C1=CC(c2nc(-c3ccccc3)nc(-c3cccc4oc5cc(-n6c7cc(-c8ccccc8)ccc7c7ccc(-c8ccccc8)cc76)ccc5c34)n2)C=C1.

What is the InChIKey of 9-[9-(4-cyclopenta-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2,7-diphenylcarbazole?

The InChIKey is HFNIJVQQCXMJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4O/c1-4-13-32(14-5-1)36-23-26-39-40-27-24-37(33-15-6-2-7-16-33)30-44(40)54(43(39)29-36)38-25-28-41-46(31-38)55-45-22-12-21-42(47(41)45)50-52-48(34-17-8-3-9-18-34)51-49(53-50)35-19-10-11-20-35/h1-31,35H.

What are the key properties of 9-[9-(4-cyclopenta-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2,7-diphenylcarbazole?

9-[9-(4-cyclopenta-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2,7-diphenylcarbazole has a molecular weight of 704.83 g/mol, XLogP of 12.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[9-(4-cyclopenta-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2,7-diphenylcarbazole is sourced from PubChem (CID 166670392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).