2-[3-[8-[3-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)dibenzofuran-2-yl]phenyl]dibenzofuran-2-yl]-2-methyl-2H-benzimidazol-1-yl]aniline

C57H38N6O2 — CID 163629359

About 2-[3-[8-[3-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)dibenzofuran-2-yl]phenyl]dibenzofuran-2-yl]-2-methyl-2H-benzimidazol-1-yl]aniline

2-[3-[8-[3-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)dibenzofuran-2-yl]phenyl]dibenzofuran-2-yl]-2-methyl-2H-benzimidazol-1-yl]aniline (PubChem CID 163629359) has the molecular formula C57H38N6O2 and a molecular weight of 838.97 g/mol. Its IUPAC name is 2-[3-[8-[3-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)dibenzofuran-2-yl]phenyl]dibenzofuran-2-yl]-2-methyl-2H-benzimidazol-1-yl]aniline.

Molecular Properties

• Compound Name: 2-[3-[8-[3-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)dibenzofuran-2-yl]phenyl]dibenzofuran-2-yl]-2-methyl-2H-benzimidazol-1-yl]aniline
• PubChem CID: 163629359
• Molecular Formula: C57H38N6O2
• Molecular Weight: 838.97 g/mol
• Exact Mass: 838.31
• IUPAC Name: 2-[3-[8-[3-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)dibenzofuran-2-yl]phenyl]dibenzofuran-2-yl]-2-methyl-2H-benzimidazol-1-yl]aniline
• SMILES: CC1N(c2ccc3oc4ccc(-c5cccc(-c6ccc7oc8ccc(-n9c%10ccccc%10n%10c%11ccccc%11nc9%10)cc8c7c6)c5)cc4c3c2)c2ccccc2N1c1ccccc1N
• InChI: InChI=1S/C57H38N6O2/c1-34-60(49-17-6-7-18-50(49)61(34)47-15-4-2-13-45(47)58)39-23-27-55-43(32-39)41-30-37(21-25-53(41)64-55)35-11-10-12-36(29-35)38-22-26-54-42(31-38)44-33-40(24-28-56(44)65-54)62-51-19-8-9-20-52(51)63-48-16-5-3-14-46(48)59-57(62)63/h2-34H,58H2,1H3
• InChIKey: HUTKZZWPOQCXGM-UHFFFAOYSA-N
• XLogP: 14.78
• TPSA: 81.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.97
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[8-[3-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)dibenzofuran-2-yl]phenyl]dibenzofuran-2-yl]-2-methyl-2H-benzimidazol-1-yl]aniline?

The IUPAC name of 2-[3-[8-[3-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)dibenzofuran-2-yl]phenyl]dibenzofuran-2-yl]-2-methyl-2H-benzimidazol-1-yl]aniline (CID 163629359) is 2-[3-[8-[3-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)dibenzofuran-2-yl]phenyl]dibenzofuran-2-yl]-2-methyl-2H-benzimidazol-1-yl]aniline.

What is the SMILES notation for 2-[3-[8-[3-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)dibenzofuran-2-yl]phenyl]dibenzofuran-2-yl]-2-methyl-2H-benzimidazol-1-yl]aniline?

The canonical SMILES for 2-[3-[8-[3-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)dibenzofuran-2-yl]phenyl]dibenzofuran-2-yl]-2-methyl-2H-benzimidazol-1-yl]aniline is CC1N(c2ccc3oc4ccc(-c5cccc(-c6ccc7oc8ccc(-n9c%10ccccc%10n%10c%11ccccc%11nc9%10)cc8c7c6)c5)cc4c3c2)c2ccccc2N1c1ccccc1N.

What is the InChIKey of 2-[3-[8-[3-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)dibenzofuran-2-yl]phenyl]dibenzofuran-2-yl]-2-methyl-2H-benzimidazol-1-yl]aniline?

The InChIKey is HUTKZZWPOQCXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N6O2/c1-34-60(49-17-6-7-18-50(49)61(34)47-15-4-2-13-45(47)58)39-23-27-55-43(32-39)41-30-37(21-25-53(41)64-55)35-11-10-12-36(29-35)38-22-26-54-42(31-38)44-33-40(24-28-56(44)65-54)62-51-19-8-9-20-52(51)63-48-16-5-3-14-46(48)59-57(62)63/h2-34H,58H2,1H3.

What are the key properties of 2-[3-[8-[3-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)dibenzofuran-2-yl]phenyl]dibenzofuran-2-yl]-2-methyl-2H-benzimidazol-1-yl]aniline?

2-[3-[8-[3-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)dibenzofuran-2-yl]phenyl]dibenzofuran-2-yl]-2-methyl-2H-benzimidazol-1-yl]aniline has a molecular weight of 838.97 g/mol, XLogP of 14.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[8-[3-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)dibenzofuran-2-yl]phenyl]dibenzofuran-2-yl]-2-methyl-2H-benzimidazol-1-yl]aniline is sourced from PubChem (CID 163629359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).