4-(8-chloro-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)benzonitrile

C25H17BClN3O — CID 139165581

About 4-(8-chloro-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)benzonitrile

4-(8-chloro-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)benzonitrile (PubChem CID 139165581) has the molecular formula C25H17BClN3O and a molecular weight of 421.70 g/mol. Its IUPAC name is 4-(8-chloro-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-(8-chloro-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)benzonitrile
• PubChem CID: 139165581
• Molecular Formula: C25H17BClN3O
• Molecular Weight: 421.70 g/mol
• Exact Mass: 421.12
• IUPAC Name: 4-(8-chloro-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)benzonitrile
• SMILES: N#Cc1ccc(C2=Cc3cc(Cl)nc[n+]3[B-](c3ccccc3)(c3ccccc3)O2)cc1
• InChI: InChI=1S/C25H17BClN3O/c27-25-16-23-15-24(20-13-11-19(17-28)12-14-20)31-26(30(23)18-29-25,21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-16,18H
• InChIKey: DOKSXAJBQQFZGO-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 49.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.70
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(8-chloro-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)benzonitrile?

The IUPAC name of 4-(8-chloro-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)benzonitrile (CID 139165581) is 4-(8-chloro-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)benzonitrile.

What is the SMILES notation for 4-(8-chloro-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)benzonitrile?

The canonical SMILES for 4-(8-chloro-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)benzonitrile is N#Cc1ccc(C2=Cc3cc(Cl)nc[n+]3[B-](c3ccccc3)(c3ccccc3)O2)cc1.

What is the InChIKey of 4-(8-chloro-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)benzonitrile?

The InChIKey is DOKSXAJBQQFZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BClN3O/c27-25-16-23-15-24(20-13-11-19(17-28)12-14-20)31-26(30(23)18-29-25,21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-16,18H.

What are the key properties of 4-(8-chloro-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)benzonitrile?

4-(8-chloro-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)benzonitrile has a molecular weight of 421.70 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(8-chloro-2,2-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)benzonitrile is sourced from PubChem (CID 139165581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).