2,2-difluoro-4,6,10,12-tetramethyl-8-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C17H17BF2N2S — CID 73356740

IUPAC2,2-difluoro-4,6,10,12-tetramethyl-8-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC1=CC(C)=[N+]2C1=C(c1cccs1)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C17H17BF2N2S/c1-10-8-12(3)21-16(10)15(14-6-5-7-23-14)17-11(2)9-13(4)22(17)18(21,19)20/h5-9H,1-4H3
InChIKeyWDRNQLYDRWGPMN-UHFFFAOYSA-N
MW330.21 g/mol
LogP4.60
Rot. Bonds1

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

2,2-difluoro-4,6,10,12-tetramethyl-8-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 73356740) has the molecular formula C17H17BF2N2S and a molecular weight of 330.21 g/mol. Its IUPAC name is 2,2-difluoro-4,6,10,12-tetramethyl-8-thiophen-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-4,6,10,12-tetramethyl-8-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID73356740
Molecular FormulaC17H17BF2N2S
Molecular Weight330.21 g/mol
Exact Mass330.12
IUPAC Name2,2-difluoro-4,6,10,12-tetramethyl-8-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC1=CC(C)=[N+]2C1=C(c1cccs1)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C17H17BF2N2S/c1-10-8-12(3)21-16(10)15(14-6-5-7-23-14)17-11(2)9-13(4)22(17)18(21,19)20/h5-9H,1-4H3
InChIKeyWDRNQLYDRWGPMN-UHFFFAOYSA-N
XLogP4.60
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-4,6,10,12-tetramethyl-8-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4,6,10,12-tetramethyl-8-thiophen-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-4,6,10,12-tetramethyl-8-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 73356740) is 2,2-difluoro-4,6,10,12-tetramethyl-8-thiophen-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-4,6,10,12-tetramethyl-8-thiophen-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-4,6,10,12-tetramethyl-8-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is CC1=CC(C)=[N+]2C1=C(c1cccs1)c1c(C)cc(C)n1[B-]2(F)F.
What is the InChIKey of 2,2-difluoro-4,6,10,12-tetramethyl-8-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is WDRNQLYDRWGPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BF2N2S/c1-10-8-12(3)21-16(10)15(14-6-5-7-23-14)17-11(2)9-13(4)22(17)18(21,19)20/h5-9H,1-4H3.
What are the key properties of 2,2-difluoro-4,6,10,12-tetramethyl-8-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2,2-difluoro-4,6,10,12-tetramethyl-8-thiophen-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 330.21 g/mol, XLogP of 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4,6,10,12-tetramethyl-8-thiophen-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 73356740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).