5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7,7-dimethyl-[1,2]benzazaborolo[1,2-a][1,3,2]benzodiazaborole

C34H26BN5 — CID 148671313

About 5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7,7-dimethyl-[1,2]benzazaborolo[1,2-a][1,3,2]benzodiazaborole

5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7,7-dimethyl-[1,2]benzazaborolo[1,2-a][1,3,2]benzodiazaborole (PubChem CID 148671313) has the molecular formula C34H26BN5 and a molecular weight of 515.43 g/mol. Its IUPAC name is 5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7,7-dimethyl-[1,2]benzazaborolo[1,2-a][1,3,2]benzodiazaborole.

Molecular Properties

• Compound Name: 5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7,7-dimethyl-[1,2]benzazaborolo[1,2-a][1,3,2]benzodiazaborole
• PubChem CID: 148671313
• Molecular Formula: C34H26BN5
• Molecular Weight: 515.43 g/mol
• Exact Mass: 515.23
• IUPAC Name: 5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7,7-dimethyl-[1,2]benzazaborolo[1,2-a][1,3,2]benzodiazaborole
• SMILES: CC1(C)B2N(c3cccc(-n4c5ccccc5n5c6ccccc6nc45)c3)c3ccccc3N2c2ccccc21
• InChI: InChI=1S/C34H26BN5/c1-34(2)25-14-3-5-16-27(25)40-32-21-10-9-20-31(32)39(35(34)40)24-13-11-12-23(22-24)37-29-18-7-8-19-30(29)38-28-17-6-4-15-26(28)36-33(37)38/h3-22H,1-2H3
• InChIKey: NPTRIIXNLSVPGZ-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 28.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.43
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7,7-dimethyl-[1,2]benzazaborolo[1,2-a][1,3,2]benzodiazaborole?

The IUPAC name of 5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7,7-dimethyl-[1,2]benzazaborolo[1,2-a][1,3,2]benzodiazaborole (CID 148671313) is 5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7,7-dimethyl-[1,2]benzazaborolo[1,2-a][1,3,2]benzodiazaborole.

What is the SMILES notation for 5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7,7-dimethyl-[1,2]benzazaborolo[1,2-a][1,3,2]benzodiazaborole?

The canonical SMILES for 5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7,7-dimethyl-[1,2]benzazaborolo[1,2-a][1,3,2]benzodiazaborole is CC1(C)B2N(c3cccc(-n4c5ccccc5n5c6ccccc6nc45)c3)c3ccccc3N2c2ccccc21.

What is the InChIKey of 5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7,7-dimethyl-[1,2]benzazaborolo[1,2-a][1,3,2]benzodiazaborole?

The InChIKey is NPTRIIXNLSVPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26BN5/c1-34(2)25-14-3-5-16-27(25)40-32-21-10-9-20-31(32)39(35(34)40)24-13-11-12-23(22-24)37-29-18-7-8-19-30(29)38-28-17-6-4-15-26(28)36-33(37)38/h3-22H,1-2H3.

What are the key properties of 5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7,7-dimethyl-[1,2]benzazaborolo[1,2-a][1,3,2]benzodiazaborole?

5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7,7-dimethyl-[1,2]benzazaborolo[1,2-a][1,3,2]benzodiazaborole has a molecular weight of 515.43 g/mol, XLogP of 8.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7,7-dimethyl-[1,2]benzazaborolo[1,2-a][1,3,2]benzodiazaborole is sourced from PubChem (CID 148671313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).