7,7-difluoro-3,4,5-triphenyl-8-oxa-3-aza-6-azonia-7-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaene

C27H19BF2N2O — CID 139166250

IUPAC7,7-difluoro-3,4,5-triphenyl-8-oxa-3-aza-6-azonia-7-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaene
SMILESF[B-]1(F)Oc2ccccc2-c2n(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)[n+]21
InChIInChI=1S/C27H19BF2N2O/c29-28(30)32-26(21-14-6-2-7-15-21)25(20-12-4-1-5-13-20)31(22-16-8-3-9-17-22)27(32)23-18-10-11-19-24(23)33-28/h1-19H
InChIKeyYRSOGHKTFWDQPG-UHFFFAOYSA-N
MW436.27 g/mol
LogP6.38
Rot. Bonds3

About 7,7-difluoro-3,4,5-triphenyl-8-oxa-3-aza-6-azonia-7-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaene

7,7-difluoro-3,4,5-triphenyl-8-oxa-3-aza-6-azonia-7-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaene (PubChem CID 139166250) has the molecular formula C27H19BF2N2O and a molecular weight of 436.27 g/mol. Its IUPAC name is 7,7-difluoro-3,4,5-triphenyl-8-oxa-3-aza-6-azonia-7-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaene.

Molecular Properties

Compound Name7,7-difluoro-3,4,5-triphenyl-8-oxa-3-aza-6-azonia-7-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaene
PubChem CID139166250
Molecular FormulaC27H19BF2N2O
Molecular Weight436.27 g/mol
Exact Mass436.16
IUPAC Name7,7-difluoro-3,4,5-triphenyl-8-oxa-3-aza-6-azonia-7-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaene
SMILESF[B-]1(F)Oc2ccccc2-c2n(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)[n+]21
InChIInChI=1S/C27H19BF2N2O/c29-28(30)32-26(21-14-6-2-7-15-21)25(20-12-4-1-5-13-20)31(22-16-8-3-9-17-22)27(32)23-18-10-11-19-24(23)33-28/h1-19H
InChIKeyYRSOGHKTFWDQPG-UHFFFAOYSA-N
XLogP6.38
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.27
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7,7-difluoro-3,4,5-triphenyl-8-oxa-3-aza-6-azonia-7-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,7-difluoro-3,4,5-triphenyl-8-oxa-3-aza-6-azonia-7-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaene?
The IUPAC name of 7,7-difluoro-3,4,5-triphenyl-8-oxa-3-aza-6-azonia-7-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaene (CID 139166250) is 7,7-difluoro-3,4,5-triphenyl-8-oxa-3-aza-6-azonia-7-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaene.
What is the SMILES notation for 7,7-difluoro-3,4,5-triphenyl-8-oxa-3-aza-6-azonia-7-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaene?
The canonical SMILES for 7,7-difluoro-3,4,5-triphenyl-8-oxa-3-aza-6-azonia-7-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaene is F[B-]1(F)Oc2ccccc2-c2n(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)[n+]21.
What is the InChIKey of 7,7-difluoro-3,4,5-triphenyl-8-oxa-3-aza-6-azonia-7-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaene?
The InChIKey is YRSOGHKTFWDQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BF2N2O/c29-28(30)32-26(21-14-6-2-7-15-21)25(20-12-4-1-5-13-20)31(22-16-8-3-9-17-22)27(32)23-18-10-11-19-24(23)33-28/h1-19H.
What are the key properties of 7,7-difluoro-3,4,5-triphenyl-8-oxa-3-aza-6-azonia-7-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaene?
7,7-difluoro-3,4,5-triphenyl-8-oxa-3-aza-6-azonia-7-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaene has a molecular weight of 436.27 g/mol, XLogP of 6.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-difluoro-3,4,5-triphenyl-8-oxa-3-aza-6-azonia-7-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaene is sourced from PubChem (CID 139166250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).