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

C16H9BCl4F2N2 — CID 71485774

IUPAC4,5,11,12-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
SMILESCc1ccc(C2=C3C=C(Cl)C(Cl)=[N+]3[B-](F)(F)n3c2cc(Cl)c3Cl)cc1
InChIInChI=1S/C16H9BCl4F2N2/c1-8-2-4-9(5-3-8)14-12-6-10(18)15(20)24(12)17(22,23)25-13(14)7-11(19)16(25)21/h2-7H,1H3
InChIKeyPOWAFDJWGATUBY-UHFFFAOYSA-N
MW419.88 g/mol
LogP5.89
Rot. Bonds1

About 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

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 (PubChem CID 71485774) has the molecular formula C16H9BCl4F2N2 and a molecular weight of 419.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,5,11,12-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
PubChem CID71485774
Molecular FormulaC16H9BCl4F2N2
Molecular Weight419.88 g/mol
Exact Mass417.96
IUPAC Name4,5,11,12-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
SMILESCc1ccc(C2=C3C=C(Cl)C(Cl)=[N+]3[B-](F)(F)n3c2cc(Cl)c3Cl)cc1
InChIInChI=1S/C16H9BCl4F2N2/c1-8-2-4-9(5-3-8)14-12-6-10(18)15(20)24(12)17(22,23)25-13(14)7-11(19)16(25)21/h2-7H,1H3
InChIKeyPOWAFDJWGATUBY-UHFFFAOYSA-N
XLogP5.89
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.88
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[1-[(3,5-Dimethyl-1H-pyrrol-2-yl)(3,5-dimethyl-2H-pyrrol-2-ylidene)methyl]-4-iodobenzene](difluoroborane)
CID 25058171
8-(2,6-Dichlorophenyl)-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 71724356
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
4,5,6,10,11,12-Hexachloro-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 71485775
8-(4-Ethynylphenyl)-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 23657595
4,12-Dichloro-2,2-difluoro-8-(4-nitrophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 24812910
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
10-Chloro-5,5-difluoro-1,3,7,9-tetramethyl-5H-4l4,5l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinine
CID 149329773
Pyridine, 2-chloro-6-(4-methylphenyl)-
CID 23155520
4,12-Dichloro-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 11674709

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C2=C3C=C(Cl)C(Cl)=[N+]3[B-](F)(F)n3c2cc(Cl)c3Cl)cc1.
What is the InChIKey of 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?
The InChIKey is POWAFDJWGATUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BCl4F2N2/c1-8-2-4-9(5-3-8)14-12-6-10(18)15(20)24(12)17(22,23)25-13(14)7-11(19)16(25)21/h2-7H,1H3.
What are the key properties of 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?
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 has a molecular weight of 419.88 g/mol, XLogP of 5.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71485774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).