2,2-difluoro-5,11-dimethyl-4,12-dithiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C19H15BF2N2S2 — CID 71501166

IUPAC2,2-difluoro-5,11-dimethyl-4,12-dithiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC1=CC2=Cc3cc(C)c(-c4cccs4)n3[B-](F)(F)[N+]2=C1c1cccs1
InChIInChI=1S/C19H15BF2N2S2/c1-12-9-14-11-15-10-13(2)19(17-6-4-8-26-17)24(15)20(21,22)23(14)18(12)16-5-3-7-25-16/h3-11H,1-2H3
InChIKeyUDCNJKVTQMHOOH-UHFFFAOYSA-N
MW384.29 g/mol
LogP5.63
Rot. Bonds2

About 2,2-difluoro-5,11-dimethyl-4,12-dithiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

2,2-difluoro-5,11-dimethyl-4,12-dithiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 71501166) has the molecular formula C19H15BF2N2S2 and a molecular weight of 384.29 g/mol. Its IUPAC name is 2,2-difluoro-5,11-dimethyl-4,12-dithiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name2,2-difluoro-5,11-dimethyl-4,12-dithiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID71501166
Molecular FormulaC19H15BF2N2S2
Molecular Weight384.29 g/mol
Exact Mass384.07
IUPAC Name2,2-difluoro-5,11-dimethyl-4,12-dithiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC1=CC2=Cc3cc(C)c(-c4cccs4)n3[B-](F)(F)[N+]2=C1c1cccs1
InChIInChI=1S/C19H15BF2N2S2/c1-12-9-14-11-15-10-13(2)19(17-6-4-8-26-17)24(15)20(21,22)23(14)18(12)16-5-3-7-25-16/h3-11H,1-2H3
InChIKeyUDCNJKVTQMHOOH-UHFFFAOYSA-N
XLogP5.63
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.29
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2,2-difluoro-5,11-dimethyl-4,12-dithiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 2,2-difluoro-5,11-dimethyl-4,12-dithiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 71501166) is 2,2-difluoro-5,11-dimethyl-4,12-dithiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.
What is the SMILES notation for 2,2-difluoro-5,11-dimethyl-4,12-dithiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 2,2-difluoro-5,11-dimethyl-4,12-dithiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is CC1=CC2=Cc3cc(C)c(-c4cccs4)n3[B-](F)(F)[N+]2=C1c1cccs1.
What is the InChIKey of 2,2-difluoro-5,11-dimethyl-4,12-dithiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is UDCNJKVTQMHOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BF2N2S2/c1-12-9-14-11-15-10-13(2)19(17-6-4-8-26-17)24(15)20(21,22)23(14)18(12)16-5-3-7-25-16/h3-11H,1-2H3.
What are the key properties of 2,2-difluoro-5,11-dimethyl-4,12-dithiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2,2-difluoro-5,11-dimethyl-4,12-dithiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 384.29 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-5,11-dimethyl-4,12-dithiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 71501166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).