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

C53H42BF15Ir2N11O7S-3 — CID 157269936

IUPACbis(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
SMILESCC(C)O.CC(C)O.O=S(=O)([O-])C(F)(F)F.[C-]#[N+]c1nc(C(F)(F)F)c[c-]c1-c1cc(C)ccn1.[C-]#[N+]c1nc(C(F)(F)F)c[c-]c1-c1cc(C)ccn1.[C-]#[N+]c1nc(C(F)(F)F)ccc1-c1cc(C)ccn1.[C-]#[N+]c1nc(C(F)(F)F)ccc1B(O)O.[Ir].[Ir]
InChIInChI=1S/C13H8F3N3.2C13H7F3N3.C7H4BF3N2O2.2C3H8O.CHF3O3S.2Ir/c3*1-8-5-6-18-10(7-8)9-3-4-11(13(14,15)16)19-12(9)17-2;1-12-6-4(8(14)15)2-3-5(13-6)7(9,10)11;2*1-3(2)4;2-1(3,4)8(5,6)7;;/h3-7H,1H3;2*4-7H,1H3;2-3,14-15H;2*3-4H,1-2H3;(H,5,6,7);;/q;2*-1;;;;;;/p-1
InChIKeyVEISMQQTCWMTJA-UHFFFAOYSA-M
MW1657.27 g/mol
LogP12.82
Rot. Bonds4

About 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

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 (PubChem CID 157269936) has the molecular formula C53H42BF15Ir2N11O7S-3 and a molecular weight of 1657.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID157269936
Molecular FormulaC53H42BF15Ir2N11O7S-3
Molecular Weight1657.27 g/mol
Exact Mass1658.21
IUPAC Namebis(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
SMILESCC(C)O.CC(C)O.O=S(=O)([O-])C(F)(F)F.[C-]#[N+]c1nc(C(F)(F)F)c[c-]c1-c1cc(C)ccn1.[C-]#[N+]c1nc(C(F)(F)F)c[c-]c1-c1cc(C)ccn1.[C-]#[N+]c1nc(C(F)(F)F)ccc1-c1cc(C)ccn1.[C-]#[N+]c1nc(C(F)(F)F)ccc1B(O)O.[Ir].[Ir]
InChIInChI=1S/C13H8F3N3.2C13H7F3N3.C7H4BF3N2O2.2C3H8O.CHF3O3S.2Ir/c3*1-8-5-6-18-10(7-8)9-3-4-11(13(14,15)16)19-12(9)17-2;1-12-6-4(8(14)15)2-3-5(13-6)7(9,10)11;2*1-3(2)4;2-1(3,4)8(5,6)7;;/h3-7H,1H3;2*4-7H,1H3;2-3,14-15H;2*3-4H,1-2H3;(H,5,6,7);;/q;2*-1;;;;;;/p-1
InChIKeyVEISMQQTCWMTJA-UHFFFAOYSA-M
XLogP12.82
TPSA245.79 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001657.27
LogP ≤ 512.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'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 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 with MolForge

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Related Compounds

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
Ethanol;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonate;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
CID 158001233
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
2,4-Ditert-butyl-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-ditert-butyl-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid
CID 158807344
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;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
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
Iridium;iridium(3+);methanol;1-methyl-3-phenylbenzene-2-ide;2-methyl-6-phenylpyridine;2-(6-phenyl-3-pyridinyl)-4,6-di(propan-2-yl)-1,3,5-triazine;2-(6-phenyl-3-pyridinyl)-4,6-di(propan-2-yl)-1,3,5-triazine;trifluoromethanesulfonic acid
CID 160348528
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
Ethanol;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonate;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
CID 160542844
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)O.CC(C)O.O=S(=O)([O-])C(F)(F)F.[C-]#[N+]c1nc(C(F)(F)F)c[c-]c1-c1cc(C)ccn1.[C-]#[N+]c1nc(C(F)(F)F)c[c-]c1-c1cc(C)ccn1.[C-]#[N+]c1nc(C(F)(F)F)ccc1-c1cc(C)ccn1.[C-]#[N+]c1nc(C(F)(F)F)ccc1B(O)O.[Ir].[Ir].
What is the InChIKey of 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?
The InChIKey is VEISMQQTCWMTJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H8F3N3.2C13H7F3N3.C7H4BF3N2O2.2C3H8O.CHF3O3S.2Ir/c3*1-8-5-6-18-10(7-8)9-3-4-11(13(14,15)16)19-12(9)17-2;1-12-6-4(8(14)15)2-3-5(13-6)7(9,10)11;2*1-3(2)4;2-1(3,4)8(5,6)7;;/h3-7H,1H3;2*4-7H,1H3;2-3,14-15H;2*3-4H,1-2H3;(H,5,6,7);;/q;2*-1;;;;;;/p-1.
What are the key properties of 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?
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 has a molecular weight of 1657.27 g/mol, XLogP of 12.82, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157269936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).