5-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole

C64H40N6O — CID 167399623

About 5-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole

5-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole (PubChem CID 167399623) has the molecular formula C64H40N6O and a molecular weight of 909.07 g/mol. Its IUPAC name is 5-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: 5-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole
• PubChem CID: 167399623
• Molecular Formula: C64H40N6O
• Molecular Weight: 909.07 g/mol
• Exact Mass: 908.33
• IUPAC Name: 5-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole
• SMILES: c1ccc(-c2ccc3nc4n(-c5c(-c6ccccc6)cc(-c6nc(-c7ccccc7)nc(-c7ccc8c(c7)oc7ccccc78)n6)cc5-c5ccccc5)c5ccc(-c6ccccc6)cc5n4c3c2)cc1
• InChI: InChI=1S/C64H40N6O/c1-6-18-41(19-7-1)46-31-34-54-56(38-46)69-57-39-47(42-20-8-2-9-21-42)32-35-55(57)70(64(69)65-54)60-52(43-22-10-3-11-23-43)36-49(37-53(60)44-24-12-4-13-25-44)63-67-61(45-26-14-5-15-27-45)66-62(68-63)48-30-33-51-50-28-16-17-29-58(50)71-59(51)40-48/h1-40H
• InChIKey: RALGHVQNRIEFAZ-UHFFFAOYSA-N
• XLogP: 16.18
• TPSA: 74.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.07
LogP ≤ 5	16.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole?

The IUPAC name of 5-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole (CID 167399623) is 5-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole.

What is the SMILES notation for 5-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole?

The canonical SMILES for 5-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole is c1ccc(-c2ccc3nc4n(-c5c(-c6ccccc6)cc(-c6nc(-c7ccccc7)nc(-c7ccc8c(c7)oc7ccccc78)n6)cc5-c5ccccc5)c5ccc(-c6ccccc6)cc5n4c3c2)cc1.

What is the InChIKey of 5-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole?

The InChIKey is RALGHVQNRIEFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N6O/c1-6-18-41(19-7-1)46-31-34-54-56(38-46)69-57-39-47(42-20-8-2-9-21-42)32-35-55(57)70(64(69)65-54)60-52(43-22-10-3-11-23-43)36-49(37-53(60)44-24-12-4-13-25-44)63-67-61(45-26-14-5-15-27-45)66-62(68-63)48-30-33-51-50-28-16-17-29-58(50)71-59(51)40-48/h1-40H.

What are the key properties of 5-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole?

5-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole has a molecular weight of 909.07 g/mol, XLogP of 16.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 167399623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).