4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-diphenylaniline

C25H19BF2N2O — CID 132564498

IUPAC4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-diphenylaniline
SMILESF[B-]1(F)OC(c2ccc(N(c3ccccc3)c3ccccc3)cc2)=Cc2cccc[n+]21
InChIInChI=1S/C25H19BF2N2O/c27-26(28)29-18-8-7-13-24(29)19-25(31-26)20-14-16-23(17-15-20)30(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-19H
InChIKeyBJWAJQNIYQRWMA-UHFFFAOYSA-N
MW412.25 g/mol
LogP6.19
Rot. Bonds4

About 4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-diphenylaniline

4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-diphenylaniline (PubChem CID 132564498) has the molecular formula C25H19BF2N2O and a molecular weight of 412.25 g/mol. Its IUPAC name is 4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-diphenylaniline.

Molecular Properties

Compound Name4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-diphenylaniline
PubChem CID132564498
Molecular FormulaC25H19BF2N2O
Molecular Weight412.25 g/mol
Exact Mass412.16
IUPAC Name4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-diphenylaniline
SMILESF[B-]1(F)OC(c2ccc(N(c3ccccc3)c3ccccc3)cc2)=Cc2cccc[n+]21
InChIInChI=1S/C25H19BF2N2O/c27-26(28)29-18-8-7-13-24(29)19-25(31-26)20-14-16-23(17-15-20)30(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-19H
InChIKeyBJWAJQNIYQRWMA-UHFFFAOYSA-N
XLogP6.19
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.25
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-diphenylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-diphenylaniline?
The IUPAC name of 4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-diphenylaniline (CID 132564498) is 4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-diphenylaniline.
What is the SMILES notation for 4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-diphenylaniline?
The canonical SMILES for 4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-diphenylaniline is F[B-]1(F)OC(c2ccc(N(c3ccccc3)c3ccccc3)cc2)=Cc2cccc[n+]21.
What is the InChIKey of 4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-diphenylaniline?
The InChIKey is BJWAJQNIYQRWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BF2N2O/c27-26(28)29-18-8-7-13-24(29)19-25(31-26)20-14-16-23(17-15-20)30(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-19H.
What are the key properties of 4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-diphenylaniline?
4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-diphenylaniline has a molecular weight of 412.25 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-diphenylaniline is sourced from PubChem (CID 132564498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).