13,13-difluoro-11-phenyl-12-oxa-8-thia-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10-pentaene

C15H10BF2NOS — CID 139040605

IUPAC13,13-difluoro-11-phenyl-12-oxa-8-thia-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10-pentaene
SMILESF[B-]1(F)OC(c2ccccc2)=Cc2sc3ccccc3[n+]21
InChIInChI=1S/C15H10BF2NOS/c17-16(18)19-12-8-4-5-9-14(12)21-15(19)10-13(20-16)11-6-2-1-3-7-11/h1-10H
InChIKeyFTPRRLCYQCQNEW-UHFFFAOYSA-N
MW301.13 g/mol
LogP3.94
Rot. Bonds1

About 13,13-difluoro-11-phenyl-12-oxa-8-thia-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10-pentaene

13,13-difluoro-11-phenyl-12-oxa-8-thia-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10-pentaene (PubChem CID 139040605) has the molecular formula C15H10BF2NOS and a molecular weight of 301.13 g/mol. Its IUPAC name is 13,13-difluoro-11-phenyl-12-oxa-8-thia-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10-pentaene.

Molecular Properties

Compound Name13,13-difluoro-11-phenyl-12-oxa-8-thia-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10-pentaene
PubChem CID139040605
Molecular FormulaC15H10BF2NOS
Molecular Weight301.13 g/mol
Exact Mass301.05
IUPAC Name13,13-difluoro-11-phenyl-12-oxa-8-thia-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10-pentaene
SMILESF[B-]1(F)OC(c2ccccc2)=Cc2sc3ccccc3[n+]21
InChIInChI=1S/C15H10BF2NOS/c17-16(18)19-12-8-4-5-9-14(12)21-15(19)10-13(20-16)11-6-2-1-3-7-11/h1-10H
InChIKeyFTPRRLCYQCQNEW-UHFFFAOYSA-N
XLogP3.94
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13,13-difluoro-11-phenyl-12-oxa-8-thia-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10-pentaene?
The IUPAC name of 13,13-difluoro-11-phenyl-12-oxa-8-thia-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10-pentaene (CID 139040605) is 13,13-difluoro-11-phenyl-12-oxa-8-thia-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10-pentaene.
What is the SMILES notation for 13,13-difluoro-11-phenyl-12-oxa-8-thia-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10-pentaene?
The canonical SMILES for 13,13-difluoro-11-phenyl-12-oxa-8-thia-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10-pentaene is F[B-]1(F)OC(c2ccccc2)=Cc2sc3ccccc3[n+]21.
What is the InChIKey of 13,13-difluoro-11-phenyl-12-oxa-8-thia-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10-pentaene?
The InChIKey is FTPRRLCYQCQNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BF2NOS/c17-16(18)19-12-8-4-5-9-14(12)21-15(19)10-13(20-16)11-6-2-1-3-7-11/h1-10H.
What are the key properties of 13,13-difluoro-11-phenyl-12-oxa-8-thia-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10-pentaene?
13,13-difluoro-11-phenyl-12-oxa-8-thia-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10-pentaene has a molecular weight of 301.13 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-difluoro-11-phenyl-12-oxa-8-thia-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10-pentaene is sourced from PubChem (CID 139040605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).