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

C25H31BF2I3N3 — CID 166634956

IUPAC2,2-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
SMILESCCCCCCC[n+]1cccc(C2=C3C(C)=C(I)C(C)=[N+]3[B-](F)(F)n3c(C)c(I)c(C)c32)c1.[I-]
InChIInChI=1S/C25H31BF2I2N3.HI/c1-6-7-8-9-10-13-31-14-11-12-20(15-31)21-24-16(2)22(29)18(4)32(24)26(27,28)33-19(5)23(30)17(3)25(21)33;/h11-12,14-15H,6-10,13H2,1-5H3;1H/q+1;/p-1
InChIKeyRKSUXVAEPMFMJE-UHFFFAOYSA-M
MW803.06 g/mol
LogP4.16
Rot. Bonds7

About 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

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 (PubChem CID 166634956) has the molecular formula C25H31BF2I3N3 and a molecular weight of 803.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-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
PubChem CID166634956
Molecular FormulaC25H31BF2I3N3
Molecular Weight803.06 g/mol
Exact Mass802.97
IUPAC Name2,2-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
SMILESCCCCCCC[n+]1cccc(C2=C3C(C)=C(I)C(C)=[N+]3[B-](F)(F)n3c(C)c(I)c(C)c32)c1.[I-]
InChIInChI=1S/C25H31BF2I2N3.HI/c1-6-7-8-9-10-13-31-14-11-12-20(15-31)21-24-16(2)22(29)18(4)32(24)26(27,28)33-19(5)23(30)17(3)25(21)33;/h11-12,14-15H,6-10,13H2,1-5H3;1H/q+1;/p-1
InChIKeyRKSUXVAEPMFMJE-UHFFFAOYSA-M
XLogP4.16
TPSA11.82 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500803.06
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCC[n+]1cccc(C2=C3C(C)=C(I)C(C)=[N+]3[B-](F)(F)n3c(C)c(I)c(C)c32)c1.[I-].
What is the InChIKey of 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?
The InChIKey is RKSUXVAEPMFMJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H31BF2I2N3.HI/c1-6-7-8-9-10-13-31-14-11-12-20(15-31)21-24-16(2)22(29)18(4)32(24)26(27,28)33-19(5)23(30)17(3)25(21)33;/h11-12,14-15H,6-10,13H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 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?
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 has a molecular weight of 803.06 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166634956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).