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

C19H15BCl2F2I2N2 — CID 71724356

IUPAC8-(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
SMILESCC1=C(I)C(C)=[N+]2C1=C(c1c(Cl)cccc1Cl)c1c(C)c(I)c(C)n1[B-]2(F)F
InChIInChI=1S/C19H15BCl2F2I2N2/c1-8-16(25)10(3)27-18(8)15(14-12(21)6-5-7-13(14)22)19-9(2)17(26)11(4)28(19)20(27,23)24/h5-7H,1-4H3
InChIKeyWTSNZOXGWAJOMT-UHFFFAOYSA-N
MW644.87 g/mol
LogP7.21
Rot. Bonds1

About 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

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 (PubChem CID 71724356) has the molecular formula C19H15BCl2F2I2N2 and a molecular weight of 644.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID71724356
Molecular FormulaC19H15BCl2F2I2N2
Molecular Weight644.87 g/mol
Exact Mass643.88
IUPAC Name8-(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
SMILESCC1=C(I)C(C)=[N+]2C1=C(c1c(Cl)cccc1Cl)c1c(C)c(I)c(C)n1[B-]2(F)F
InChIInChI=1S/C19H15BCl2F2I2N2/c1-8-16(25)10(3)27-18(8)15(14-12(21)6-5-7-13(14)22)19-9(2)17(26)11(4)28(19)20(27,23)24/h5-7H,1-4H3
InChIKeyWTSNZOXGWAJOMT-UHFFFAOYSA-N
XLogP7.21
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.87
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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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
2,2-Difluoro-5,11-diiodo-8-(4-iodophenyl)-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 46884131
5,5-Difluoro-2,8-diiodo-1,3,7,9-tetramethyl-10-phenyl-5H-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-4-ium-5-uide
CID 71723181
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
4,5,6,10,11,12-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
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
5,11-Dichloro-2,2-difluoro-4,8,12-triphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 139094917
(z)-2-Chloro-1-(difluoroboranyl)-5-((4-ethyl-3,5-dimethyl-2h-pyrrol-2-ylidene)(phenyl)methyl)-1h-pyrrole
CID 155818025
2,8-Diethyl-5,5-difluoro-10-(4-iodophenyl)-1,3,7,9-tetramethyl-5H-dipyrrolo[1,2-c:2 inverted exclamation mark,1 inverted exclamation mark-f][1,3,2]diazaborinin-4-ium-5-uide
CID 168479159
4-Chloro-12-(4-chlorophenyl)-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 16092161
4-chloro-2,2-difluoro-8-(4-methylphenyl)-12-[(E)-2-phenylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 16092162

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(I)C(C)=[N+]2C1=C(c1c(Cl)cccc1Cl)c1c(C)c(I)c(C)n1[B-]2(F)F.
What is the InChIKey of 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?
The InChIKey is WTSNZOXGWAJOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BCl2F2I2N2/c1-8-16(25)10(3)27-18(8)15(14-12(21)6-5-7-13(14)22)19-9(2)17(26)11(4)28(19)20(27,23)24/h5-7H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 644.87 g/mol, XLogP of 7.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71724356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).