2,2-difluoro-N,N,4,5-tetraphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-8-amine

C30H22BF2N3O — CID 139168212

About 2,2-difluoro-N,N,4,5-tetraphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-8-amine

2,2-difluoro-N,N,4,5-tetraphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-8-amine (PubChem CID 139168212) has the molecular formula C30H22BF2N3O and a molecular weight of 489.33 g/mol. Its IUPAC name is 2,2-difluoro-N,N,4,5-tetraphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-8-amine.

Molecular Properties

• Compound Name: 2,2-difluoro-N,N,4,5-tetraphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-8-amine
• PubChem CID: 139168212
• Molecular Formula: C30H22BF2N3O
• Molecular Weight: 489.33 g/mol
• Exact Mass: 489.18
• IUPAC Name: 2,2-difluoro-N,N,4,5-tetraphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-8-amine
• SMILES: F[B-]1(F)OC(c2ccccc2)=C(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)nc[n+]21
• InChI: InChI=1S/C30H22BF2N3O/c32-31(33)35-22-34-28(36(25-17-9-3-10-18-25)26-19-11-4-12-20-26)21-27(35)29(23-13-5-1-6-14-23)30(37-31)24-15-7-2-8-16-24/h1-22H
• InChIKey: ZUFBTNKKSJSVDI-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 29.24 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.33
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N,N,4,5-tetraphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-8-amine?

The IUPAC name of 2,2-difluoro-N,N,4,5-tetraphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-8-amine (CID 139168212) is 2,2-difluoro-N,N,4,5-tetraphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-8-amine.

What is the SMILES notation for 2,2-difluoro-N,N,4,5-tetraphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-8-amine?

The canonical SMILES for 2,2-difluoro-N,N,4,5-tetraphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-8-amine is F[B-]1(F)OC(c2ccccc2)=C(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)nc[n+]21.

What is the InChIKey of 2,2-difluoro-N,N,4,5-tetraphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-8-amine?

The InChIKey is ZUFBTNKKSJSVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22BF2N3O/c32-31(33)35-22-34-28(36(25-17-9-3-10-18-25)26-19-11-4-12-20-26)21-27(35)29(23-13-5-1-6-14-23)30(37-31)24-15-7-2-8-16-24/h1-22H.

What are the key properties of 2,2-difluoro-N,N,4,5-tetraphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-8-amine?

2,2-difluoro-N,N,4,5-tetraphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-8-amine has a molecular weight of 489.33 g/mol, XLogP of 7.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-N,N,4,5-tetraphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-8-amine is sourced from PubChem (CID 139168212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).