[2,2-difluoro-12-methylimino-8-(2,3,4,5,6-pentafluorophenyl)-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-4-yl]-trimethylazanium

C19H16BF7N4 — CID 139187284

IUPAC[2,2-difluoro-12-methylimino-8-(2,3,4,5,6-pentafluorophenyl)-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-4-yl]-trimethylazanium
SMILESC/N=C1\C=CC2=C(c3c(F)c(F)c(F)c(F)c3F)c3ccc([N+](C)(C)C)n3[B-](F)(F)N21
InChIInChI=1S/C19H16BF7N4/c1-28-11-7-5-9-13(14-15(21)17(23)19(25)18(24)16(14)22)10-6-8-12(31(2,3)4)30(10)20(26,27)29(9)11/h5-8H,1-4H3/b28-11+
InChIKeyBFFQZKSJKRWKGM-IPBVOBEMSA-N
MW444.16 g/mol
LogP4.28
Rot. Bonds2

About [2,2-difluoro-12-methylimino-8-(2,3,4,5,6-pentafluorophenyl)-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-4-yl]-trimethylazanium

[2,2-difluoro-12-methylimino-8-(2,3,4,5,6-pentafluorophenyl)-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-4-yl]-trimethylazanium (PubChem CID 139187284) has the molecular formula C19H16BF7N4 and a molecular weight of 444.16 g/mol. Its IUPAC name is [2,2-difluoro-12-methylimino-8-(2,3,4,5,6-pentafluorophenyl)-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-4-yl]-trimethylazanium.

Molecular Properties

Compound Name[2,2-difluoro-12-methylimino-8-(2,3,4,5,6-pentafluorophenyl)-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-4-yl]-trimethylazanium
PubChem CID139187284
Molecular FormulaC19H16BF7N4
Molecular Weight444.16 g/mol
Exact Mass444.14
IUPAC Name[2,2-difluoro-12-methylimino-8-(2,3,4,5,6-pentafluorophenyl)-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-4-yl]-trimethylazanium
SMILESC/N=C1\C=CC2=C(c3c(F)c(F)c(F)c(F)c3F)c3ccc([N+](C)(C)C)n3[B-](F)(F)N21
InChIInChI=1S/C19H16BF7N4/c1-28-11-7-5-9-13(14-15(21)17(23)19(25)18(24)16(14)22)10-6-8-12(31(2,3)4)30(10)20(26,27)29(9)11/h5-8H,1-4H3/b28-11+
InChIKeyBFFQZKSJKRWKGM-IPBVOBEMSA-N
XLogP4.28
TPSA20.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.16
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-12-methylimino-8-(2,3,4,5,6-pentafluorophenyl)-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-4-yl]-trimethylazanium?
The IUPAC name of [2,2-difluoro-12-methylimino-8-(2,3,4,5,6-pentafluorophenyl)-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-4-yl]-trimethylazanium (CID 139187284) is [2,2-difluoro-12-methylimino-8-(2,3,4,5,6-pentafluorophenyl)-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-4-yl]-trimethylazanium.
What is the SMILES notation for [2,2-difluoro-12-methylimino-8-(2,3,4,5,6-pentafluorophenyl)-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-4-yl]-trimethylazanium?
The canonical SMILES for [2,2-difluoro-12-methylimino-8-(2,3,4,5,6-pentafluorophenyl)-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-4-yl]-trimethylazanium is C/N=C1\C=CC2=C(c3c(F)c(F)c(F)c(F)c3F)c3ccc([N+](C)(C)C)n3[B-](F)(F)N21.
What is the InChIKey of [2,2-difluoro-12-methylimino-8-(2,3,4,5,6-pentafluorophenyl)-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-4-yl]-trimethylazanium?
The InChIKey is BFFQZKSJKRWKGM-IPBVOBEMSA-N. The full InChI is InChI=1S/C19H16BF7N4/c1-28-11-7-5-9-13(14-15(21)17(23)19(25)18(24)16(14)22)10-6-8-12(31(2,3)4)30(10)20(26,27)29(9)11/h5-8H,1-4H3/b28-11+.
What are the key properties of [2,2-difluoro-12-methylimino-8-(2,3,4,5,6-pentafluorophenyl)-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-4-yl]-trimethylazanium?
[2,2-difluoro-12-methylimino-8-(2,3,4,5,6-pentafluorophenyl)-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-4-yl]-trimethylazanium has a molecular weight of 444.16 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-12-methylimino-8-(2,3,4,5,6-pentafluorophenyl)-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-4-yl]-trimethylazanium is sourced from PubChem (CID 139187284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).