2-bromopyridine;bis(iridium);2-isocyano-3-pyridin-2-yl-6-(trifluoromethyl)pyridine;bis(2-isocyano-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide);[2-isocyano-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate

C55H40BBrF15Ir2N12O7S-3 — CID 159528501

IUPAC2-bromopyridine;bis(iridium);2-isocyano-3-pyridin-2-yl-6-(trifluoromethyl)pyridine;bis(2-isocyano-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide);[2-isocyano-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate
SMILESBrc1ccccn1.CC(C)O.CC(C)O.O=S(=O)([O-])C(F)(F)F.[C-]#[N+]c1nc(C(F)(F)F)c[c-]c1-c1ccccn1.[C-]#[N+]c1nc(C(F)(F)F)c[c-]c1-c1ccccn1.[C-]#[N+]c1nc(C(F)(F)F)ccc1-c1ccccn1.[C-]#[N+]c1nc(C(F)(F)F)ccc1B(O)O.[Ir].[Ir]
InChIInChI=1S/C12H6F3N3.2C12H5F3N3.C7H4BF3N2O2.C5H4BrN.2C3H8O.CHF3O3S.2Ir/c3*1-16-11-8(9-4-2-3-7-17-9)5-6-10(18-11)12(13,14)15;1-12-6-4(8(14)15)2-3-5(13-6)7(9,10)11;6-5-3-1-2-4-7-5;2*1-3(2)4;2-1(3,4)8(5,6)7;;/h2-7H;2*2-4,6-7H;2-3,14-15H;1-4H;2*3-4H,1-2H3;(H,5,6,7);;/q;2*-1;;;;;;;/p-1
InChIKeyCVQLZWNEFJMJEX-UHFFFAOYSA-M
MW1773.19 g/mol
LogP13.74
Rot. Bonds4

About 2-bromopyridine;bis(iridium);2-isocyano-3-pyridin-2-yl-6-(trifluoromethyl)pyridine;bis(2-isocyano-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide);[2-isocyano-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate

2-bromopyridine;bis(iridium);2-isocyano-3-pyridin-2-yl-6-(trifluoromethyl)pyridine;bis(2-isocyano-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide);[2-isocyano-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate (PubChem CID 159528501) has the molecular formula C55H40BBrF15Ir2N12O7S-3 and a molecular weight of 1773.19 g/mol. Its IUPAC name is 2-bromopyridine;bis(iridium);2-isocyano-3-pyridin-2-yl-6-(trifluoromethyl)pyridine;bis(2-isocyano-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide);[2-isocyano-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate.

Molecular Properties

Compound Name2-bromopyridine;bis(iridium);2-isocyano-3-pyridin-2-yl-6-(trifluoromethyl)pyridine;bis(2-isocyano-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide);[2-isocyano-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate
PubChem CID159528501
Molecular FormulaC55H40BBrF15Ir2N12O7S-3
Molecular Weight1773.19 g/mol
Exact Mass1773.12
IUPAC Name2-bromopyridine;bis(iridium);2-isocyano-3-pyridin-2-yl-6-(trifluoromethyl)pyridine;bis(2-isocyano-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide);[2-isocyano-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate
SMILESBrc1ccccn1.CC(C)O.CC(C)O.O=S(=O)([O-])C(F)(F)F.[C-]#[N+]c1nc(C(F)(F)F)c[c-]c1-c1ccccn1.[C-]#[N+]c1nc(C(F)(F)F)c[c-]c1-c1ccccn1.[C-]#[N+]c1nc(C(F)(F)F)ccc1-c1ccccn1.[C-]#[N+]c1nc(C(F)(F)F)ccc1B(O)O.[Ir].[Ir]
InChIInChI=1S/C12H6F3N3.2C12H5F3N3.C7H4BF3N2O2.C5H4BrN.2C3H8O.CHF3O3S.2Ir/c3*1-16-11-8(9-4-2-3-7-17-9)5-6-10(18-11)12(13,14)15;1-12-6-4(8(14)15)2-3-5(13-6)7(9,10)11;6-5-3-1-2-4-7-5;2*1-3(2)4;2-1(3,4)8(5,6)7;;/h2-7H;2*2-4,6-7H;2-3,14-15H;1-4H;2*3-4H,1-2H3;(H,5,6,7);;/q;2*-1;;;;;;;/p-1
InChIKeyCVQLZWNEFJMJEX-UHFFFAOYSA-M
XLogP13.74
TPSA258.68 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001773.19
LogP ≤ 513.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 2-bromopyridine;bis(iridium);2-isocyano-3-pyridin-2-yl-6-(trifluoromethyl)pyridine;bis(2-isocyano-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide);[2-isocyano-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate with MolForge

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Related Compounds

bis(iridium);2-isocyano-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)pyridine;bis(2-isocyano-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide);[2-isocyano-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate
CID 157269936
2,6-dimethyl-3-(4-methyl-2-pyridinyl)pyridine;bis(2,6-dimethyl-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(iridium);bis(propan-2-ol);trifluoromethanesulfonate
CID 157279509
2-bromopyridine;(2,6-ditert-butyl-3-pyridinyl)boronic acid;2,6-ditert-butyl-3-pyridin-2-ylpyridine;bis(2,6-ditert-butyl-3-pyridin-2-yl-4H-pyridin-4-ide);bis(iridium);bis(propan-2-ol);trifluoromethanesulfonate
CID 157585123
2-bromopyridine;bis(iridium);(2-methyl-3-pyridinyl)boronic acid;2-methyl-3-pyridin-2-ylpyridine;bis(2-methyl-3-pyridin-2-yl-4H-pyridin-4-ide);bis(propan-2-ol);trifluoromethanesulfonate
CID 158369827
2-bromopyridine;bis(iridium);(2-isocyano-3-pyridinyl)boronic acid;2-isocyano-3-pyridin-2-ylpyridine;bis(2-isocyano-3-pyridin-2-yl-4H-pyridin-4-ide);bis(propan-2-ol);trifluoromethanesulfonate
CID 158885795
2-bromopyridine;(6-cyano-2-isocyano-3-pyridinyl)boronic acid;bis(iridium);6-isocyano-5-pyridin-2-ylpyridine-2-carbonitrile;bis(6-isocyano-5-pyridin-2-yl-4H-pyridin-4-ide-2-carbonitrile);bis(propan-2-ol);trifluoromethanesulfonate
CID 160085716
bis(iridium);bis(5-(4-methyl-2-pyridinyl)-2-(trifluoromethyl)-4H-pyridin-4-ide);4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine;bis(propan-2-ol);trifluoromethanesulfonate
CID 160539285
bis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)pyridine;bis(2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide);[2-methyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate
CID 160757803
2-bromopyridine;6-fluoro-2-isocyano-3-pyridin-2-ylpyridine;bis(6-fluoro-2-isocyano-3-pyridin-2-yl-4H-pyridin-4-ide);bis(iridium);[2-isocyano-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate
CID 161666018
2-bromopyridine;bis(iridium);bis(propan-2-ol);5-pyridin-2-yl-2-(trifluoromethyl)pyridine;bis(5-pyridin-2-yl-2-(trifluoromethyl)-4H-pyridin-4-ide);trifluoromethanesulfonate;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 161846854
2-bromopyridine;bis(iridium);2-methyl-3-pyridin-2-yl-6-(trifluoromethyl)pyridine;bis(2-methyl-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide);[2-methyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate
CID 161910224

Frequently Asked Questions

What is the IUPAC name of 2-bromopyridine;bis(iridium);2-isocyano-3-pyridin-2-yl-6-(trifluoromethyl)pyridine;bis(2-isocyano-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide);[2-isocyano-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate?
The IUPAC name of 2-bromopyridine;bis(iridium);2-isocyano-3-pyridin-2-yl-6-(trifluoromethyl)pyridine;bis(2-isocyano-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide);[2-isocyano-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate (CID 159528501) is 2-bromopyridine;bis(iridium);2-isocyano-3-pyridin-2-yl-6-(trifluoromethyl)pyridine;bis(2-isocyano-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide);[2-isocyano-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate.
What is the SMILES notation for 2-bromopyridine;bis(iridium);2-isocyano-3-pyridin-2-yl-6-(trifluoromethyl)pyridine;bis(2-isocyano-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide);[2-isocyano-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate?
The canonical SMILES for 2-bromopyridine;bis(iridium);2-isocyano-3-pyridin-2-yl-6-(trifluoromethyl)pyridine;bis(2-isocyano-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide);[2-isocyano-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate is Brc1ccccn1.CC(C)O.CC(C)O.O=S(=O)([O-])C(F)(F)F.[C-]#[N+]c1nc(C(F)(F)F)c[c-]c1-c1ccccn1.[C-]#[N+]c1nc(C(F)(F)F)c[c-]c1-c1ccccn1.[C-]#[N+]c1nc(C(F)(F)F)ccc1-c1ccccn1.[C-]#[N+]c1nc(C(F)(F)F)ccc1B(O)O.[Ir].[Ir].
What is the InChIKey of 2-bromopyridine;bis(iridium);2-isocyano-3-pyridin-2-yl-6-(trifluoromethyl)pyridine;bis(2-isocyano-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide);[2-isocyano-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate?
The InChIKey is CVQLZWNEFJMJEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H6F3N3.2C12H5F3N3.C7H4BF3N2O2.C5H4BrN.2C3H8O.CHF3O3S.2Ir/c3*1-16-11-8(9-4-2-3-7-17-9)5-6-10(18-11)12(13,14)15;1-12-6-4(8(14)15)2-3-5(13-6)7(9,10)11;6-5-3-1-2-4-7-5;2*1-3(2)4;2-1(3,4)8(5,6)7;;/h2-7H;2*2-4,6-7H;2-3,14-15H;1-4H;2*3-4H,1-2H3;(H,5,6,7);;/q;2*-1;;;;;;;/p-1.
What are the key properties of 2-bromopyridine;bis(iridium);2-isocyano-3-pyridin-2-yl-6-(trifluoromethyl)pyridine;bis(2-isocyano-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide);[2-isocyano-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate?
2-bromopyridine;bis(iridium);2-isocyano-3-pyridin-2-yl-6-(trifluoromethyl)pyridine;bis(2-isocyano-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide);[2-isocyano-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate has a molecular weight of 1773.19 g/mol, XLogP of 13.74, 4 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopyridine;bis(iridium);2-isocyano-3-pyridin-2-yl-6-(trifluoromethyl)pyridine;bis(2-isocyano-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide);[2-isocyano-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate is sourced from PubChem (CID 159528501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).