3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-2-yl]-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole

C64H40N4O — CID 70659228

About 3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-2-yl]-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole

3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-2-yl]-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole (PubChem CID 70659228) has the molecular formula C64H40N4O and a molecular weight of 881.05 g/mol. Its IUPAC name is 3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-2-yl]-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-2-yl]-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
• PubChem CID: 70659228
• Molecular Formula: C64H40N4O
• Molecular Weight: 881.05 g/mol
• Exact Mass: 880.32
• IUPAC Name: 3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-2-yl]-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7c8ccccc8n(-c8ccc(-c9ccc%10oc%11ccccc%11c%10c9)cc8)c7c6)ccc54)cc3)n2)cc1
• InChI: InChI=1S/C64H40N4O/c1-3-13-42(14-4-1)56-40-57(43-15-5-2-6-16-43)66-64(65-56)44-25-32-48(33-26-44)67-59-21-11-8-18-51(59)54-37-46(28-35-60(54)67)47-27-34-52-50-17-7-10-20-58(50)68(61(52)39-47)49-30-23-41(24-31-49)45-29-36-63-55(38-45)53-19-9-12-22-62(53)69-63/h1-40H
• InChIKey: HMLVJJJFHYEEPN-UHFFFAOYSA-N
• XLogP: 16.91
• TPSA: 48.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.05
LogP ≤ 5	16.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-2-yl]-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole?

The IUPAC name of 3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-2-yl]-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole (CID 70659228) is 3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-2-yl]-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole.

What is the SMILES notation for 3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-2-yl]-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole?

The canonical SMILES for 3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-2-yl]-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7c8ccccc8n(-c8ccc(-c9ccc%10oc%11ccccc%11c%10c9)cc8)c7c6)ccc54)cc3)n2)cc1.

What is the InChIKey of 3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-2-yl]-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole?

The InChIKey is HMLVJJJFHYEEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N4O/c1-3-13-42(14-4-1)56-40-57(43-15-5-2-6-16-43)66-64(65-56)44-25-32-48(33-26-44)67-59-21-11-8-18-51(59)54-37-46(28-35-60(54)67)47-27-34-52-50-17-7-10-20-58(50)68(61(52)39-47)49-30-23-41(24-31-49)45-29-36-63-55(38-45)53-19-9-12-22-62(53)69-63/h1-40H.

What are the key properties of 3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-2-yl]-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole?

3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-2-yl]-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole has a molecular weight of 881.05 g/mol, XLogP of 16.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-2-yl]-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole is sourced from PubChem (CID 70659228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).