2-[5-(9,9-dimethyl-8-phenylfluoren-1-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-5-(4-phenylphenyl)benzimidazolo[1,2-a]benzimidazole

C59H40N6 — CID 140948112

About 2-[5-(9,9-dimethyl-8-phenylfluoren-1-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-5-(4-phenylphenyl)benzimidazolo[1,2-a]benzimidazole

2-[5-(9,9-dimethyl-8-phenylfluoren-1-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-5-(4-phenylphenyl)benzimidazolo[1,2-a]benzimidazole (PubChem CID 140948112) has the molecular formula C59H40N6 and a molecular weight of 833.01 g/mol. Its IUPAC name is 2-[5-(9,9-dimethyl-8-phenylfluoren-1-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-5-(4-phenylphenyl)benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: 2-[5-(9,9-dimethyl-8-phenylfluoren-1-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-5-(4-phenylphenyl)benzimidazolo[1,2-a]benzimidazole
• PubChem CID: 140948112
• Molecular Formula: C59H40N6
• Molecular Weight: 833.01 g/mol
• Exact Mass: 832.33
• IUPAC Name: 2-[5-(9,9-dimethyl-8-phenylfluoren-1-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-5-(4-phenylphenyl)benzimidazolo[1,2-a]benzimidazole
• SMILES: CC1(C)c2c(-c3ccccc3)cccc2-c2cccc(-n3c4ccc(-c5ccc6c(c5)n5c7ccccc7nc5n6-c5ccc(-c6ccccc6)cc5)cc4n4c5ccccc5nc34)c21
• InChI: InChI=1S/C59H40N6/c1-59(2)55-43(39-17-7-4-8-18-39)19-13-20-44(55)45-21-14-26-52(56(45)59)65-51-34-30-41(36-54(51)64-49-25-12-10-23-47(49)61-58(64)65)40-29-33-50-53(35-40)63-48-24-11-9-22-46(48)60-57(63)62(50)42-31-27-38(28-32-42)37-15-5-3-6-16-37/h3-36H,1-2H3
• InChIKey: HVHOUHGPOZVQGR-UHFFFAOYSA-N
• XLogP: 14.48
• TPSA: 44.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.01
LogP ≤ 5	14.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-(9,9-dimethyl-8-phenylfluoren-1-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-5-(4-phenylphenyl)benzimidazolo[1,2-a]benzimidazole?

The IUPAC name of 2-[5-(9,9-dimethyl-8-phenylfluoren-1-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-5-(4-phenylphenyl)benzimidazolo[1,2-a]benzimidazole (CID 140948112) is 2-[5-(9,9-dimethyl-8-phenylfluoren-1-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-5-(4-phenylphenyl)benzimidazolo[1,2-a]benzimidazole.

What is the SMILES notation for 2-[5-(9,9-dimethyl-8-phenylfluoren-1-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-5-(4-phenylphenyl)benzimidazolo[1,2-a]benzimidazole?

The canonical SMILES for 2-[5-(9,9-dimethyl-8-phenylfluoren-1-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-5-(4-phenylphenyl)benzimidazolo[1,2-a]benzimidazole is CC1(C)c2c(-c3ccccc3)cccc2-c2cccc(-n3c4ccc(-c5ccc6c(c5)n5c7ccccc7nc5n6-c5ccc(-c6ccccc6)cc5)cc4n4c5ccccc5nc34)c21.

What is the InChIKey of 2-[5-(9,9-dimethyl-8-phenylfluoren-1-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-5-(4-phenylphenyl)benzimidazolo[1,2-a]benzimidazole?

The InChIKey is HVHOUHGPOZVQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40N6/c1-59(2)55-43(39-17-7-4-8-18-39)19-13-20-44(55)45-21-14-26-52(56(45)59)65-51-34-30-41(36-54(51)64-49-25-12-10-23-47(49)61-58(64)65)40-29-33-50-53(35-40)63-48-24-11-9-22-46(48)60-57(63)62(50)42-31-27-38(28-32-42)37-15-5-3-6-16-37/h3-36H,1-2H3.

What are the key properties of 2-[5-(9,9-dimethyl-8-phenylfluoren-1-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-5-(4-phenylphenyl)benzimidazolo[1,2-a]benzimidazole?

2-[5-(9,9-dimethyl-8-phenylfluoren-1-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-5-(4-phenylphenyl)benzimidazolo[1,2-a]benzimidazole has a molecular weight of 833.01 g/mol, XLogP of 14.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(9,9-dimethyl-8-phenylfluoren-1-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-5-(4-phenylphenyl)benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 140948112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).