4-(1-ethylbenzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine

C28H23BF2N4O — CID 58291343

About 4-(1-ethylbenzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine

4-(1-ethylbenzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine (PubChem CID 58291343) has the molecular formula C28H23BF2N4O and a molecular weight of 480.33 g/mol. Its IUPAC name is 4-(1-ethylbenzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine.

Molecular Properties

• Compound Name: 4-(1-ethylbenzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine
• PubChem CID: 58291343
• Molecular Formula: C28H23BF2N4O
• Molecular Weight: 480.33 g/mol
• Exact Mass: 480.19
• IUPAC Name: 4-(1-ethylbenzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine
• SMILES: CCn1c([N+]2=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3O[B-]2(F)F)nc2ccccc21
• InChI: InChI=1S/C28H23BF2N4O/c1-2-33-26-16-10-9-15-25(26)32-28(33)34-20-21-17-18-24(19-27(21)36-29(34,30)31)35(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-20H,2H2,1H3
• InChIKey: GLLBSARKWBJXKP-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 33.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.33
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethylbenzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine?

The IUPAC name of 4-(1-ethylbenzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine (CID 58291343) is 4-(1-ethylbenzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine.

What is the SMILES notation for 4-(1-ethylbenzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine?

The canonical SMILES for 4-(1-ethylbenzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine is CCn1c([N+]2=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3O[B-]2(F)F)nc2ccccc21.

What is the InChIKey of 4-(1-ethylbenzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine?

The InChIKey is GLLBSARKWBJXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BF2N4O/c1-2-33-26-16-10-9-15-25(26)32-28(33)34-20-21-17-18-24(19-27(21)36-29(34,30)31)35(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-20H,2H2,1H3.

What are the key properties of 4-(1-ethylbenzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine?

4-(1-ethylbenzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine has a molecular weight of 480.33 g/mol, XLogP of 7.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-ethylbenzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine is sourced from PubChem (CID 58291343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).