2-cyclohexa-1,3-dien-1-yl-7-cyclohexa-1,5-dien-1-yl-9-[7-(4-phenylquinazolin-2-yl)dibenzofuran-4-yl]carbazole

C50H35N3O — CID 166668264

About 2-cyclohexa-1,3-dien-1-yl-7-cyclohexa-1,5-dien-1-yl-9-[7-(4-phenylquinazolin-2-yl)dibenzofuran-4-yl]carbazole

2-cyclohexa-1,3-dien-1-yl-7-cyclohexa-1,5-dien-1-yl-9-[7-(4-phenylquinazolin-2-yl)dibenzofuran-4-yl]carbazole (PubChem CID 166668264) has the molecular formula C50H35N3O and a molecular weight of 693.85 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-7-cyclohexa-1,5-dien-1-yl-9-[7-(4-phenylquinazolin-2-yl)dibenzofuran-4-yl]carbazole.

Molecular Properties

• Compound Name: 2-cyclohexa-1,3-dien-1-yl-7-cyclohexa-1,5-dien-1-yl-9-[7-(4-phenylquinazolin-2-yl)dibenzofuran-4-yl]carbazole
• PubChem CID: 166668264
• Molecular Formula: C50H35N3O
• Molecular Weight: 693.85 g/mol
• Exact Mass: 693.28
• IUPAC Name: 2-cyclohexa-1,3-dien-1-yl-7-cyclohexa-1,5-dien-1-yl-9-[7-(4-phenylquinazolin-2-yl)dibenzofuran-4-yl]carbazole
• SMILES: C1=CCCC(c2ccc3c4ccc(C5=CCCC=C5)cc4n(-c4cccc5c4oc4cc(-c6nc(-c7ccccc7)c7ccccc7n6)ccc45)c3c2)=C1
• InChI: InChI=1S/C50H35N3O/c1-4-13-32(14-5-1)35-23-26-38-39-27-24-36(33-15-6-2-7-16-33)30-46(39)53(45(38)29-35)44-22-12-20-41-40-28-25-37(31-47(40)54-49(41)44)50-51-43-21-11-10-19-42(43)48(52-50)34-17-8-3-9-18-34/h1,3-4,6,8-13,15-31H,2,5,7,14H2
• InChIKey: BDVSYPVDYRICKG-UHFFFAOYSA-N
• XLogP: 13.43
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.85
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-7-cyclohexa-1,5-dien-1-yl-9-[7-(4-phenylquinazolin-2-yl)dibenzofuran-4-yl]carbazole?

The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-7-cyclohexa-1,5-dien-1-yl-9-[7-(4-phenylquinazolin-2-yl)dibenzofuran-4-yl]carbazole (CID 166668264) is 2-cyclohexa-1,3-dien-1-yl-7-cyclohexa-1,5-dien-1-yl-9-[7-(4-phenylquinazolin-2-yl)dibenzofuran-4-yl]carbazole.

What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-7-cyclohexa-1,5-dien-1-yl-9-[7-(4-phenylquinazolin-2-yl)dibenzofuran-4-yl]carbazole?

The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-7-cyclohexa-1,5-dien-1-yl-9-[7-(4-phenylquinazolin-2-yl)dibenzofuran-4-yl]carbazole is C1=CCCC(c2ccc3c4ccc(C5=CCCC=C5)cc4n(-c4cccc5c4oc4cc(-c6nc(-c7ccccc7)c7ccccc7n6)ccc45)c3c2)=C1.

What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-7-cyclohexa-1,5-dien-1-yl-9-[7-(4-phenylquinazolin-2-yl)dibenzofuran-4-yl]carbazole?

The InChIKey is BDVSYPVDYRICKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N3O/c1-4-13-32(14-5-1)35-23-26-38-39-27-24-36(33-15-6-2-7-16-33)30-46(39)53(45(38)29-35)44-22-12-20-41-40-28-25-37(31-47(40)54-49(41)44)50-51-43-21-11-10-19-42(43)48(52-50)34-17-8-3-9-18-34/h1,3-4,6,8-13,15-31H,2,5,7,14H2.

What are the key properties of 2-cyclohexa-1,3-dien-1-yl-7-cyclohexa-1,5-dien-1-yl-9-[7-(4-phenylquinazolin-2-yl)dibenzofuran-4-yl]carbazole?

2-cyclohexa-1,3-dien-1-yl-7-cyclohexa-1,5-dien-1-yl-9-[7-(4-phenylquinazolin-2-yl)dibenzofuran-4-yl]carbazole has a molecular weight of 693.85 g/mol, XLogP of 13.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexa-1,3-dien-1-yl-7-cyclohexa-1,5-dien-1-yl-9-[7-(4-phenylquinazolin-2-yl)dibenzofuran-4-yl]carbazole is sourced from PubChem (CID 166668264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).