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

C13H14BClF2N2 — CID 149329773

IUPAC8-chloro-2,2-difluoro-4,6,10,12-tetramethyl-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(Cl)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C13H14BClF2N2/c1-7-5-9(3)18-12(7)11(15)13-8(2)6-10(4)19(13)14(18,16)17/h5-6H,1-4H3
InChIKeyXEOSWGLGYOHLSC-UHFFFAOYSA-N
MW282.53 g/mol
LogP3.68
Rot. Bonds

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

8-chloro-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 149329773) has the molecular formula C13H14BClF2N2 and a molecular weight of 282.53 g/mol. Its IUPAC name is 8-chloro-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name8-chloro-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID149329773
Molecular FormulaC13H14BClF2N2
Molecular Weight282.53 g/mol
Exact Mass282.09
IUPAC Name8-chloro-2,2-difluoro-4,6,10,12-tetramethyl-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(Cl)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C13H14BClF2N2/c1-7-5-9(3)18-12(7)11(15)13-8(2)6-10(4)19(13)14(18,16)17/h5-6H,1-4H3
InChIKeyXEOSWGLGYOHLSC-UHFFFAOYSA-N
XLogP3.68
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.53
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 8-chloro-2,2-difluoro-4,6,10,12-tetramethyl-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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Related Compounds

Bodipy 505/515
CID 16679984
Pyrromethene 546
CID 14766991
2,2-Difluoro-5,11-diiodo-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 46700809
4,4-Difluoro-1,3,5,7-tetramethyl-8-phenyl-4-bora-3a,4a-diaza-s-indacene
CID 25058170
4,11,12-Trichloro-2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 71485773
4,5,11,12-Tetrachloro-2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 71485774
4,4-Difluoro-8-(hept-6-yne)-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-s-indacene
CID 46912123
2-Fluoro-4,6,8,10,12-pentamethyl-2-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 89707157
1-(Difluoroboryl)-2-[alpha-(3,5-dimethyl-2H-pyrrole-2-ylidene)benzyl]-3,5-dimethyl-1H-pyrrole
CID 99938508
5,5-Difluoro-1,3,7,9-tetramethyl-10-(p-tolyl)-5H-dipyrrolo[1,2-c:2 inverted exclamation mark,1 inverted exclamation mark-f][1,3,2]diazaborinin-4-ium-5-uide
CID 102150780
1H-Pyrrole, 1-(difluoroboryl)-2-[1-(3,5-dimethyl-2H-pyrrol-2-ylidene)ethyl]-3,5-dimethyl-, (Z)-
CID 102197591
meso-CF3-BODIPY 2
CID 162569016

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 8-chloro-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 149329773) is 8-chloro-2,2-difluoro-4,6,10,12-tetramethyl-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 8-chloro-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 8-chloro-2,2-difluoro-4,6,10,12-tetramethyl-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(Cl)c1c(C)cc(C)n1[B-]2(F)F.
What is the InChIKey of 8-chloro-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is XEOSWGLGYOHLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BClF2N2/c1-7-5-9(3)18-12(7)11(15)13-8(2)6-10(4)19(13)14(18,16)17/h5-6H,1-4H3.
What are the key properties of 8-chloro-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
8-chloro-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 282.53 g/mol, XLogP of 3.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 149329773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).