5-[8-[8-(4a-methyl-11aH-benzimidazolo[1,2-a]benzimidazol-6-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]benzimidazolo[1,2-a]benzimidazole

C51H32N6O2 — CID 145008626

About 5-[8-[8-(4a-methyl-11aH-benzimidazolo[1,2-a]benzimidazol-6-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]benzimidazolo[1,2-a]benzimidazole

5-[8-[8-(4a-methyl-11aH-benzimidazolo[1,2-a]benzimidazol-6-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]benzimidazolo[1,2-a]benzimidazole (PubChem CID 145008626) has the molecular formula C51H32N6O2 and a molecular weight of 760.86 g/mol. Its IUPAC name is 5-[8-[8-(4a-methyl-11aH-benzimidazolo[1,2-a]benzimidazol-6-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: 5-[8-[8-(4a-methyl-11aH-benzimidazolo[1,2-a]benzimidazol-6-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]benzimidazolo[1,2-a]benzimidazole
• PubChem CID: 145008626
• Molecular Formula: C51H32N6O2
• Molecular Weight: 760.86 g/mol
• Exact Mass: 760.26
• IUPAC Name: 5-[8-[8-(4a-methyl-11aH-benzimidazolo[1,2-a]benzimidazol-6-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]benzimidazolo[1,2-a]benzimidazole
• SMILES: CC12C=CC=CC1N1C(=N2)N(c2ccc3oc4ccc(-c5ccc6oc7ccc(-n8c9ccccc9n9c%10ccccc%10nc89)cc7c6c5)cc4c3c2)c2ccccc21
• InChI: InChI=1S/C51H32N6O2/c1-51-25-9-8-16-48(51)57-43-15-7-5-13-41(43)55(50(57)53-51)33-20-24-47-37(29-33)35-27-31(18-22-45(35)59-47)30-17-21-44-34(26-30)36-28-32(19-23-46(36)58-44)54-40-12-4-6-14-42(40)56-39-11-3-2-10-38(39)52-49(54)56/h2-29,48H,1H3
• InChIKey: AOMBGZKGUWOYEI-UHFFFAOYSA-N
• XLogP: 12.48
• TPSA: 67.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.86
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[8-[8-(4a-methyl-11aH-benzimidazolo[1,2-a]benzimidazol-6-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]benzimidazolo[1,2-a]benzimidazole?

The IUPAC name of 5-[8-[8-(4a-methyl-11aH-benzimidazolo[1,2-a]benzimidazol-6-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]benzimidazolo[1,2-a]benzimidazole (CID 145008626) is 5-[8-[8-(4a-methyl-11aH-benzimidazolo[1,2-a]benzimidazol-6-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]benzimidazolo[1,2-a]benzimidazole.

What is the SMILES notation for 5-[8-[8-(4a-methyl-11aH-benzimidazolo[1,2-a]benzimidazol-6-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]benzimidazolo[1,2-a]benzimidazole?

The canonical SMILES for 5-[8-[8-(4a-methyl-11aH-benzimidazolo[1,2-a]benzimidazol-6-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]benzimidazolo[1,2-a]benzimidazole is CC12C=CC=CC1N1C(=N2)N(c2ccc3oc4ccc(-c5ccc6oc7ccc(-n8c9ccccc9n9c%10ccccc%10nc89)cc7c6c5)cc4c3c2)c2ccccc21.

What is the InChIKey of 5-[8-[8-(4a-methyl-11aH-benzimidazolo[1,2-a]benzimidazol-6-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]benzimidazolo[1,2-a]benzimidazole?

The InChIKey is AOMBGZKGUWOYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N6O2/c1-51-25-9-8-16-48(51)57-43-15-7-5-13-41(43)55(50(57)53-51)33-20-24-47-37(29-33)35-27-31(18-22-45(35)59-47)30-17-21-44-34(26-30)36-28-32(19-23-46(36)58-44)54-40-12-4-6-14-42(40)56-39-11-3-2-10-38(39)52-49(54)56/h2-29,48H,1H3.

What are the key properties of 5-[8-[8-(4a-methyl-11aH-benzimidazolo[1,2-a]benzimidazol-6-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]benzimidazolo[1,2-a]benzimidazole?

5-[8-[8-(4a-methyl-11aH-benzimidazolo[1,2-a]benzimidazol-6-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]benzimidazolo[1,2-a]benzimidazole has a molecular weight of 760.86 g/mol, XLogP of 12.48, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-[8-(4a-methyl-11aH-benzimidazolo[1,2-a]benzimidazol-6-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 145008626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).