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

C16H10BCl3F2N2 — CID 71485773

IUPAC4,11,12-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
SMILESCc1ccc(C2=C3C=C(Cl)C(Cl)=[N+]3[B-](F)(F)n3c(Cl)ccc32)cc1
InChIInChI=1S/C16H10BCl3F2N2/c1-9-2-4-10(5-3-9)15-12-6-7-14(19)23(12)17(21,22)24-13(15)8-11(18)16(24)20/h2-8H,1H3
InChIKeyHHZCTRDMNSFKIV-UHFFFAOYSA-N
MW385.44 g/mol
LogP5.23
Rot. Bonds1

About 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

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 (PubChem CID 71485773) has the molecular formula C16H10BCl3F2N2 and a molecular weight of 385.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,11,12-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
PubChem CID71485773
Molecular FormulaC16H10BCl3F2N2
Molecular Weight385.44 g/mol
Exact Mass384.00
IUPAC Name4,11,12-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
SMILESCc1ccc(C2=C3C=C(Cl)C(Cl)=[N+]3[B-](F)(F)n3c(Cl)ccc32)cc1
InChIInChI=1S/C16H10BCl3F2N2/c1-9-2-4-10(5-3-9)15-12-6-7-14(19)23(12)17(21,22)24-13(15)8-11(18)16(24)20/h2-8H,1H3
InChIKeyHHZCTRDMNSFKIV-UHFFFAOYSA-N
XLogP5.23
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.44
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 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-(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-pentaen-8-yl)phenyl]-trimethylazanium
CID 89707159
4,4-Difluoro-1,3,5,7-tetramethyl-8-phenyl-4-bora-3a,4a-diaza-s-indacene
CID 25058170
4-(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-pentaen-8-yl)-N,N-dimethylaniline
CID 54580734
1-(4-Chlorophenyl)-2-phenyl-5-methylpyrrole
CID 456922
2,2-difluoro-8-(4-methylphenyl)-4,12-bis[(E)-2-phenylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 16092654
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
4,5,6,10,11,12-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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C2=C3C=C(Cl)C(Cl)=[N+]3[B-](F)(F)n3c(Cl)ccc32)cc1.
What is the InChIKey of 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?
The InChIKey is HHZCTRDMNSFKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BCl3F2N2/c1-9-2-4-10(5-3-9)15-12-6-7-14(19)23(12)17(21,22)24-13(15)8-11(18)16(24)20/h2-8H,1H3.
What are the key properties of 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?
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 has a molecular weight of 385.44 g/mol, XLogP of 5.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71485773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).