bis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)pyridine;bis(2-methyl-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(propan-2-ol);trifluoromethanesulfonate

C43H50F3Ir2N6O5S-3 — CID 162256013

IUPACbis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)pyridine;bis(2-methyl-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(propan-2-ol);trifluoromethanesulfonate
SMILESCC(C)O.CC(C)O.Cc1ccnc(-c2[c-]ccnc2C)c1.Cc1ccnc(-c2[c-]ccnc2C)c1.Cc1ccnc(-c2cccnc2C)c1.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir]
InChIInChI=1S/C12H12N2.2C12H11N2.2C3H8O.CHF3O3S.2Ir/c3*1-9-5-7-14-12(8-9)11-4-3-6-13-10(11)2;2*1-3(2)4;2-1(3,4)8(5,6)7;;/h3-8H,1-2H3;2*3,5-8H,1-2H3;2*3-4H,1-2H3;(H,5,6,7);;/q;2*-1;;;;;/p-1
InChIKeyFONHVFDIHGWKCI-UHFFFAOYSA-M
MW1204.40 g/mol
LogP8.70
Rot. Bonds3

About bis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)pyridine;bis(2-methyl-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(propan-2-ol);trifluoromethanesulfonate

bis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)pyridine;bis(2-methyl-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(propan-2-ol);trifluoromethanesulfonate (PubChem CID 162256013) has the molecular formula C43H50F3Ir2N6O5S-3 and a molecular weight of 1204.40 g/mol. Its IUPAC name is bis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)pyridine;bis(2-methyl-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(propan-2-ol);trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)pyridine;bis(2-methyl-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(propan-2-ol);trifluoromethanesulfonate
PubChem CID162256013
Molecular FormulaC43H50F3Ir2N6O5S-3
Molecular Weight1204.40 g/mol
Exact Mass1205.28
IUPAC Namebis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)pyridine;bis(2-methyl-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(propan-2-ol);trifluoromethanesulfonate
SMILESCC(C)O.CC(C)O.Cc1ccnc(-c2[c-]ccnc2C)c1.Cc1ccnc(-c2[c-]ccnc2C)c1.Cc1ccnc(-c2cccnc2C)c1.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir]
InChIInChI=1S/C12H12N2.2C12H11N2.2C3H8O.CHF3O3S.2Ir/c3*1-9-5-7-14-12(8-9)11-4-3-6-13-10(11)2;2*1-3(2)4;2-1(3,4)8(5,6)7;;/h3-8H,1-2H3;2*3,5-8H,1-2H3;2*3-4H,1-2H3;(H,5,6,7);;/q;2*-1;;;;;/p-1
InChIKeyFONHVFDIHGWKCI-UHFFFAOYSA-M
XLogP8.70
TPSA175.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001204.40
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

Bis(4,4'-di-tert-butyl-2,2'-bipyridine-kappa^2^N,N')silver(I) trifluoromethanesulfonate
CID 139072979
Acetonitrile;carbon monoxide;4-pyridin-4-yl-2-(4-pyridin-4-yl-2-pyridinyl)pyridine;rhenium;trifluoromethanesulfonate
CID 139254599
Manganese(2+);5,10,15-tris[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-20-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-22,24-diide
CID 58503636
Iridium;2-[3-[3-(2-methylpropyl)phenyl]benzene-6-id-1-yl]pyridine;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate
CID 59800869
2-(1-Phenylpyridin-1-ium-4-yl)-5-[6-(1-phenylpyridin-1-ium-4-yl)-3-pyridinyl]pyridine;bis(trifluoromethanesulfonate)
CID 153440364
2,5-Diphenylpyridine;bis(iridium);methane;methanol;tris(2-methyl-6-phenylpyridine);5-phenyl-2-phenylpyridine;trifluoromethanesulfonic acid
CID 157125486
Ethanol;iridium;iridium(3+);methanol;trifluoromethanesulfonate;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane;tris(trimethyl-(6-phenyl-3-pyridinyl)germane)
CID 157168971
tris(N,N-diphenyl-6-phenylpyridin-3-amine);bis(iridium);methanol;trifluoromethanesulfonic acid;N,N,6-triphenylpyridin-3-amine
CID 157206841
Bis(iridium);methanol;bis(4-methyl-5-phenyl-2-phenylpyridine);5-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;trifluoromethanesulfonate
CID 157210910
4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;5-ethyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(iridium);methanol;trifluoromethanesulfonate
CID 157240047
Bis(iridium);methanol;4-(2-methylphenyl)-2-phenylpyridine;4-(2-methylphenyl)-2-phenylpyridine;bis(2-phenylpyridine);trifluoromethanesulfonate
CID 157241541
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

Frequently Asked Questions

What is the IUPAC name of bis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)pyridine;bis(2-methyl-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(propan-2-ol);trifluoromethanesulfonate?
The IUPAC name of bis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)pyridine;bis(2-methyl-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(propan-2-ol);trifluoromethanesulfonate (CID 162256013) is bis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)pyridine;bis(2-methyl-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(propan-2-ol);trifluoromethanesulfonate.
What is the SMILES notation for bis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)pyridine;bis(2-methyl-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(propan-2-ol);trifluoromethanesulfonate?
The canonical SMILES for bis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)pyridine;bis(2-methyl-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(propan-2-ol);trifluoromethanesulfonate is CC(C)O.CC(C)O.Cc1ccnc(-c2[c-]ccnc2C)c1.Cc1ccnc(-c2[c-]ccnc2C)c1.Cc1ccnc(-c2cccnc2C)c1.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir].
What is the InChIKey of bis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)pyridine;bis(2-methyl-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(propan-2-ol);trifluoromethanesulfonate?
The InChIKey is FONHVFDIHGWKCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12N2.2C12H11N2.2C3H8O.CHF3O3S.2Ir/c3*1-9-5-7-14-12(8-9)11-4-3-6-13-10(11)2;2*1-3(2)4;2-1(3,4)8(5,6)7;;/h3-8H,1-2H3;2*3,5-8H,1-2H3;2*3-4H,1-2H3;(H,5,6,7);;/q;2*-1;;;;;/p-1.
What are the key properties of bis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)pyridine;bis(2-methyl-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(propan-2-ol);trifluoromethanesulfonate?
bis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)pyridine;bis(2-methyl-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(propan-2-ol);trifluoromethanesulfonate has a molecular weight of 1204.40 g/mol, XLogP of 8.70, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)pyridine;bis(2-methyl-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(propan-2-ol);trifluoromethanesulfonate is sourced from PubChem (CID 162256013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).