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

C32H23BF2N4O — CID 58291301

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

3,3-difluoro-N,N-diphenyl-4-(1-phenylbenzimidazol-2-yl)-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine (PubChem CID 58291301) has the molecular formula C32H23BF2N4O and a molecular weight of 528.37 g/mol. Its IUPAC name is 3,3-difluoro-N,N-diphenyl-4-(1-phenylbenzimidazol-2-yl)-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine.

Molecular Properties

• Compound Name: 3,3-difluoro-N,N-diphenyl-4-(1-phenylbenzimidazol-2-yl)-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine
• PubChem CID: 58291301
• Molecular Formula: C32H23BF2N4O
• Molecular Weight: 528.37 g/mol
• Exact Mass: 528.19
• IUPAC Name: 3,3-difluoro-N,N-diphenyl-4-(1-phenylbenzimidazol-2-yl)-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine
• SMILES: F[B-]1(F)Oc2cc(N(c3ccccc3)c3ccccc3)ccc2C=[N+]1c1nc2ccccc2n1-c1ccccc1
• InChI: InChI=1S/C32H23BF2N4O/c34-33(35)37(32-36-29-18-10-11-19-30(29)39(32)27-16-8-3-9-17-27)23-24-20-21-28(22-31(24)40-33)38(25-12-4-1-5-13-25)26-14-6-2-7-15-26/h1-23H
• InChIKey: FNTCZNYEPADZPZ-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 33.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.37
LogP ≤ 5	8.03
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 3,3-difluoro-N,N-diphenyl-4-(1-phenylbenzimidazol-2-yl)-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine?

The IUPAC name of 3,3-difluoro-N,N-diphenyl-4-(1-phenylbenzimidazol-2-yl)-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine (CID 58291301) is 3,3-difluoro-N,N-diphenyl-4-(1-phenylbenzimidazol-2-yl)-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine.

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

The canonical SMILES for 3,3-difluoro-N,N-diphenyl-4-(1-phenylbenzimidazol-2-yl)-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine is F[B-]1(F)Oc2cc(N(c3ccccc3)c3ccccc3)ccc2C=[N+]1c1nc2ccccc2n1-c1ccccc1.

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

The InChIKey is FNTCZNYEPADZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23BF2N4O/c34-33(35)37(32-36-29-18-10-11-19-30(29)39(32)27-16-8-3-9-17-27)23-24-20-21-28(22-31(24)40-33)38(25-12-4-1-5-13-25)26-14-6-2-7-15-26/h1-23H.

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

3,3-difluoro-N,N-diphenyl-4-(1-phenylbenzimidazol-2-yl)-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine has a molecular weight of 528.37 g/mol, XLogP of 8.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-difluoro-N,N-diphenyl-4-(1-phenylbenzimidazol-2-yl)-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine is sourced from PubChem (CID 58291301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).