8-(1-benzylpyridin-1-ium-3-yl)-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 bromide

C25H23BBrF2I2N3 — CID 166636151

IUPAC8-(1-benzylpyridin-1-ium-3-yl)-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 bromide
SMILESCC1=C(I)C(C)=[N+]2C1=C(c1ccc[n+](Cc3ccccc3)c1)c1c(C)c(I)c(C)n1[B-]2(F)F.[Br-]
InChIInChI=1S/C25H23BF2I2N3.BrH/c1-15-22(29)17(3)32-24(15)21(25-16(2)23(30)18(4)33(25)26(32,27)28)20-11-8-12-31(14-20)13-19-9-6-5-7-10-19;/h5-12,14H,13H2,1-4H3;1H/q+1;/p-1
InChIKeyJHZHHGDAKGRARM-UHFFFAOYSA-M
MW748.00 g/mol
LogP3.24
Rot. Bonds3

About 8-(1-benzylpyridin-1-ium-3-yl)-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 bromide

8-(1-benzylpyridin-1-ium-3-yl)-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 bromide (PubChem CID 166636151) has the molecular formula C25H23BBrF2I2N3 and a molecular weight of 748.00 g/mol. Its IUPAC name is 8-(1-benzylpyridin-1-ium-3-yl)-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 bromide.

Molecular Properties

Compound Name8-(1-benzylpyridin-1-ium-3-yl)-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 bromide
PubChem CID166636151
Molecular FormulaC25H23BBrF2I2N3
Molecular Weight748.00 g/mol
Exact Mass746.92
IUPAC Name8-(1-benzylpyridin-1-ium-3-yl)-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 bromide
SMILESCC1=C(I)C(C)=[N+]2C1=C(c1ccc[n+](Cc3ccccc3)c1)c1c(C)c(I)c(C)n1[B-]2(F)F.[Br-]
InChIInChI=1S/C25H23BF2I2N3.BrH/c1-15-22(29)17(3)32-24(15)21(25-16(2)23(30)18(4)33(25)26(32,27)28)20-11-8-12-31(14-20)13-19-9-6-5-7-10-19;/h5-12,14H,13H2,1-4H3;1H/q+1;/p-1
InChIKeyJHZHHGDAKGRARM-UHFFFAOYSA-M
XLogP3.24
TPSA11.82 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500748.00
LogP ≤ 53.24
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'}

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Frequently Asked Questions

What is the IUPAC name of 8-(1-benzylpyridin-1-ium-3-yl)-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 bromide?
The IUPAC name of 8-(1-benzylpyridin-1-ium-3-yl)-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 bromide (CID 166636151) is 8-(1-benzylpyridin-1-ium-3-yl)-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 bromide.
What is the SMILES notation for 8-(1-benzylpyridin-1-ium-3-yl)-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 bromide?
The canonical SMILES for 8-(1-benzylpyridin-1-ium-3-yl)-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 bromide is CC1=C(I)C(C)=[N+]2C1=C(c1ccc[n+](Cc3ccccc3)c1)c1c(C)c(I)c(C)n1[B-]2(F)F.[Br-].
What is the InChIKey of 8-(1-benzylpyridin-1-ium-3-yl)-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 bromide?
The InChIKey is JHZHHGDAKGRARM-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H23BF2I2N3.BrH/c1-15-22(29)17(3)32-24(15)21(25-16(2)23(30)18(4)33(25)26(32,27)28)20-11-8-12-31(14-20)13-19-9-6-5-7-10-19;/h5-12,14H,13H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 8-(1-benzylpyridin-1-ium-3-yl)-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 bromide?
8-(1-benzylpyridin-1-ium-3-yl)-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 bromide has a molecular weight of 748.00 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-benzylpyridin-1-ium-3-yl)-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 bromide is sourced from PubChem (CID 166636151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).