spiro[7,9-diazonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-8,9'-9-boranuidabicyclo[3.3.1]nonane];trifluoromethanesulfonate

C19H22BF3N2O3S — CID 139064871

IUPACspiro[7,9-diazonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-8,9'-9-boranuidabicyclo[3.3.1]nonane];trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1cc[n+]2c(c1)-c1cccc[n+]1[B-]21C2CCCC1CCC2
InChIInChI=1S/C18H22BN2.CHF3O3S/c1-3-13-20-17(11-1)18-12-2-4-14-21(18)19(20)15-7-5-8-16(19)10-6-9-15;2-1(3,4)8(5,6)7/h1-4,11-16H,5-10H2;(H,5,6,7)/q+1;/p-1
InChIKeyZDFXSVCFGLPTNJ-UHFFFAOYSA-M
MW426.27 g/mol
LogP3.24
Rot. Bonds

About spiro[7,9-diazonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-8,9'-9-boranuidabicyclo[3.3.1]nonane];trifluoromethanesulfonate

spiro[7,9-diazonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-8,9'-9-boranuidabicyclo[3.3.1]nonane];trifluoromethanesulfonate (PubChem CID 139064871) has the molecular formula C19H22BF3N2O3S and a molecular weight of 426.27 g/mol. Its IUPAC name is spiro[7,9-diazonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-8,9'-9-boranuidabicyclo[3.3.1]nonane];trifluoromethanesulfonate.

Molecular Properties

Compound Namespiro[7,9-diazonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-8,9'-9-boranuidabicyclo[3.3.1]nonane];trifluoromethanesulfonate
PubChem CID139064871
Molecular FormulaC19H22BF3N2O3S
Molecular Weight426.27 g/mol
Exact Mass426.14
IUPAC Namespiro[7,9-diazonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-8,9'-9-boranuidabicyclo[3.3.1]nonane];trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1cc[n+]2c(c1)-c1cccc[n+]1[B-]21C2CCCC1CCC2
InChIInChI=1S/C18H22BN2.CHF3O3S/c1-3-13-20-17(11-1)18-12-2-4-14-21(18)19(20)15-7-5-8-16(19)10-6-9-15;2-1(3,4)8(5,6)7/h1-4,11-16H,5-10H2;(H,5,6,7)/q+1;/p-1
InChIKeyZDFXSVCFGLPTNJ-UHFFFAOYSA-M
XLogP3.24
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2,2'-Bipyridine; ((trifluoromethyl)sulfanyl)copper
CID 155885012
N,N'-difluoro-2,2'-bipyridinium bis(trifluoromethane-sulfonate)
CID 10814995
Boron(1+), (2,2'-bipyridine)diphenyl-, chloride
CID 494147
[Fe(OTf)2(bpbp)]
CID 53314869
Bis(palladium(2+));bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate);dihydroxide
CID 139039543
Cobalt(2+);2-pyridin-2-yl-6-[3-(6-pyridin-2-yl-2-pyridinyl)propyl]pyridine;bis(trifluoromethanesulfonate)
CID 139042189
ZINC;bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate)
CID 139048111
Bis(2,2'-bipyridine-kappa^2^N,N')copper(I) trifluoromethanesulfonate
CID 139069240
Bis(2,2'-bipyridine-kappa^2^N,N')(carbonato-kappa^2^O,O')cobalt(III) trifluoromethanesulfonate
CID 139072585
{N,N'-Bis[1-(2-pyridyl)ethylidene]ethane-1,2-diamine-kappa^4^N,N',N'',N'''}bis(trifluoromethanesulfanato-kappaO)copper(II)
CID 139075450
Mayer22
CID 139114328
2,6-Dipyridin-2-ylpyridine;gold(3+);bis(trifluoromethanesulfonate);hydroxide
CID 139123496

Frequently Asked Questions

What is the IUPAC name of spiro[7,9-diazonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-8,9'-9-boranuidabicyclo[3.3.1]nonane];trifluoromethanesulfonate?
The IUPAC name of spiro[7,9-diazonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-8,9'-9-boranuidabicyclo[3.3.1]nonane];trifluoromethanesulfonate (CID 139064871) is spiro[7,9-diazonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-8,9'-9-boranuidabicyclo[3.3.1]nonane];trifluoromethanesulfonate.
What is the SMILES notation for spiro[7,9-diazonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-8,9'-9-boranuidabicyclo[3.3.1]nonane];trifluoromethanesulfonate?
The canonical SMILES for spiro[7,9-diazonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-8,9'-9-boranuidabicyclo[3.3.1]nonane];trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1cc[n+]2c(c1)-c1cccc[n+]1[B-]21C2CCCC1CCC2.
What is the InChIKey of spiro[7,9-diazonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-8,9'-9-boranuidabicyclo[3.3.1]nonane];trifluoromethanesulfonate?
The InChIKey is ZDFXSVCFGLPTNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22BN2.CHF3O3S/c1-3-13-20-17(11-1)18-12-2-4-14-21(18)19(20)15-7-5-8-16(19)10-6-9-15;2-1(3,4)8(5,6)7/h1-4,11-16H,5-10H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of spiro[7,9-diazonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-8,9'-9-boranuidabicyclo[3.3.1]nonane];trifluoromethanesulfonate?
spiro[7,9-diazonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-8,9'-9-boranuidabicyclo[3.3.1]nonane];trifluoromethanesulfonate has a molecular weight of 426.27 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[7,9-diazonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-8,9'-9-boranuidabicyclo[3.3.1]nonane];trifluoromethanesulfonate is sourced from PubChem (CID 139064871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).