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

C19H19BF2I3N3 — CID 166629780

IUPAC2,2-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
SMILESCC1=C(I)C(C)=[N+]2C1=C(c1ccc[n+](C)c1)c1c(C)c(I)c(C)n1[B-]2(F)F.[I-]
InChIInChI=1S/C19H19BF2I2N3.HI/c1-10-16(23)12(3)26-18(10)15(14-7-6-8-25(5)9-14)19-11(2)17(24)13(4)27(19)20(26,21)22;/h6-9H,1-5H3;1H/q+1;/p-1
InChIKeyMYERULQSLGSRFP-UHFFFAOYSA-M
MW718.90 g/mol
LogP1.73
Rot. Bonds1

About 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

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 (PubChem CID 166629780) has the molecular formula C19H19BF2I3N3 and a molecular weight of 718.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-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
PubChem CID166629780
Molecular FormulaC19H19BF2I3N3
Molecular Weight718.90 g/mol
Exact Mass718.88
IUPAC Name2,2-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
SMILESCC1=C(I)C(C)=[N+]2C1=C(c1ccc[n+](C)c1)c1c(C)c(I)c(C)n1[B-]2(F)F.[I-]
InChIInChI=1S/C19H19BF2I2N3.HI/c1-10-16(23)12(3)26-18(10)15(14-7-6-8-25(5)9-14)19-11(2)17(24)13(4)27(19)20(26,21)22;/h6-9H,1-5H3;1H/q+1;/p-1
InChIKeyMYERULQSLGSRFP-UHFFFAOYSA-M
XLogP1.73
TPSA11.82 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.90
LogP ≤ 51.73
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(I)C(C)=[N+]2C1=C(c1ccc[n+](C)c1)c1c(C)c(I)c(C)n1[B-]2(F)F.[I-].
What is the InChIKey of 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?
The InChIKey is MYERULQSLGSRFP-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19BF2I2N3.HI/c1-10-16(23)12(3)26-18(10)15(14-7-6-8-25(5)9-14)19-11(2)17(24)13(4)27(19)20(26,21)22;/h6-9H,1-5H3;1H/q+1;/p-1.
What are the key properties of 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?
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 has a molecular weight of 718.90 g/mol, XLogP of 1.73, 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-(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 is sourced from PubChem (CID 166629780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).