2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C19H17BF2I2N2 — CID 71723181

IUPAC2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-8-phenyl-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(c1ccccc1)c1c(C)c(I)c(C)n1[B-]2(F)F
InChIInChI=1S/C19H17BF2I2N2/c1-10-16(23)12(3)25-18(10)15(14-8-6-5-7-9-14)19-11(2)17(24)13(4)26(19)20(25,21)22/h5-9H,1-4H3
InChIKeyDLDOADVXWJCBOG-UHFFFAOYSA-N
MW575.98 g/mol
LogP5.90
Rot. Bonds1

About 2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 71723181) has the molecular formula C19H17BF2I2N2 and a molecular weight of 575.98 g/mol. Its IUPAC name is 2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-8-phenyl-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-5,11-diiodo-4,6,10,12-tetramethyl-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID71723181
Molecular FormulaC19H17BF2I2N2
Molecular Weight575.98 g/mol
Exact Mass575.95
IUPAC Name2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-8-phenyl-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(c1ccccc1)c1c(C)c(I)c(C)n1[B-]2(F)F
InChIInChI=1S/C19H17BF2I2N2/c1-10-16(23)12(3)25-18(10)15(14-8-6-5-7-9-14)19-11(2)17(24)13(4)26(19)20(25,21)22/h5-9H,1-4H3
InChIKeyDLDOADVXWJCBOG-UHFFFAOYSA-N
XLogP5.90
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.98
LogP ≤ 55.90
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

[[(4-Ethyl-3,5-dimethyl-1H-pyrrol-2-yl)(4-ethyl-3,5-dimethyl-2H-pyrrol-2-ylidene)methyl]methane](difluoroborane)
CID 14766994
Bodipy 505/515
CID 16679984
[1-[(3,5-Dimethyl-1H-pyrrol-2-yl)(3,5-dimethyl-2H-pyrrol-2-ylidene)methyl]-4-iodobenzene](difluoroborane)
CID 25058171
Pyrromethene 546
CID 14766991
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
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
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
2,2-Difluoro-5,11-diiodo-4,6,10,12-tetramethyl-8-pyridin-4-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 122207825
2,2-Difluoro-5,11-diiodo-4,6,10,12-tetramethyl-8-(4-nitrophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 145992943
2,2-Difluoro-5,11-diiodo-4,6,10,12-tetramethyl-8-(1-methylpyridin-1-ium-3-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene iodide
CID 166629780
2,2-Difluoro-8-(1-heptylpyridin-1-ium-3-yl)-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 iodide
CID 166634956
4-[(1E,3E)-4-(2,2-difluoro-6-methyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)buta-1,3-dienyl]-N,N-dimethylaniline
CID 168273101

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-8-phenyl-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-5,11-diiodo-4,6,10,12-tetramethyl-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 71723181) is 2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-8-phenyl-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-5,11-diiodo-4,6,10,12-tetramethyl-8-phenyl-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-5,11-diiodo-4,6,10,12-tetramethyl-8-phenyl-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(c1ccccc1)c1c(C)c(I)c(C)n1[B-]2(F)F.
What is the InChIKey of 2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is DLDOADVXWJCBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BF2I2N2/c1-10-16(23)12(3)25-18(10)15(14-8-6-5-7-9-14)19-11(2)17(24)13(4)26(19)20(25,21)22/h5-9H,1-4H3.
What are the key properties of 2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 575.98 g/mol, XLogP of 5.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 71723181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).