bis(iridium);4-methyl-2,5-bis(3-methylphenyl)pyridine;bis(4-methyl-2-(3-methylbenzene-6-id-1-yl)-5-(3-methylphenyl)pyridine);bis(propan-2-ol);trifluoromethanesulfonate

C67H71F3Ir2N3O5S-3 — CID 158851418

IUPACbis(iridium);4-methyl-2,5-bis(3-methylphenyl)pyridine;bis(4-methyl-2-(3-methylbenzene-6-id-1-yl)-5-(3-methylphenyl)pyridine);bis(propan-2-ol);trifluoromethanesulfonate
SMILESCC(C)O.CC(C)O.Cc1cc[c-]c(-c2cc(C)c(-c3cccc(C)c3)cn2)c1.Cc1cc[c-]c(-c2cc(C)c(-c3cccc(C)c3)cn2)c1.Cc1cccc(-c2cc(C)c(-c3cccc(C)c3)cn2)c1.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir]
InChIInChI=1S/C20H19N.2C20H18N.2C3H8O.CHF3O3S.2Ir/c3*1-14-6-4-8-17(10-14)19-13-21-20(12-16(19)3)18-9-5-7-15(2)11-18;2*1-3(2)4;2-1(3,4)8(5,6)7;;/h4-13H,1-3H3;2*4-8,10-13H,1-3H3;2*3-4H,1-2H3;(H,5,6,7);;/q;2*-1;;;;;/p-1
InChIKeyCBRIPYWIWYSDHN-UHFFFAOYSA-M
MW1471.82 g/mol
LogP16.44
Rot. Bonds6

About bis(iridium);4-methyl-2,5-bis(3-methylphenyl)pyridine;bis(4-methyl-2-(3-methylbenzene-6-id-1-yl)-5-(3-methylphenyl)pyridine);bis(propan-2-ol);trifluoromethanesulfonate

bis(iridium);4-methyl-2,5-bis(3-methylphenyl)pyridine;bis(4-methyl-2-(3-methylbenzene-6-id-1-yl)-5-(3-methylphenyl)pyridine);bis(propan-2-ol);trifluoromethanesulfonate (PubChem CID 158851418) has the molecular formula C67H71F3Ir2N3O5S-3 and a molecular weight of 1471.82 g/mol. Its IUPAC name is bis(iridium);4-methyl-2,5-bis(3-methylphenyl)pyridine;bis(4-methyl-2-(3-methylbenzene-6-id-1-yl)-5-(3-methylphenyl)pyridine);bis(propan-2-ol);trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(iridium);4-methyl-2,5-bis(3-methylphenyl)pyridine;bis(4-methyl-2-(3-methylbenzene-6-id-1-yl)-5-(3-methylphenyl)pyridine);bis(propan-2-ol);trifluoromethanesulfonate
PubChem CID158851418
Molecular FormulaC67H71F3Ir2N3O5S-3
Molecular Weight1471.82 g/mol
Exact Mass1472.43
IUPAC Namebis(iridium);4-methyl-2,5-bis(3-methylphenyl)pyridine;bis(4-methyl-2-(3-methylbenzene-6-id-1-yl)-5-(3-methylphenyl)pyridine);bis(propan-2-ol);trifluoromethanesulfonate
SMILESCC(C)O.CC(C)O.Cc1cc[c-]c(-c2cc(C)c(-c3cccc(C)c3)cn2)c1.Cc1cc[c-]c(-c2cc(C)c(-c3cccc(C)c3)cn2)c1.Cc1cccc(-c2cc(C)c(-c3cccc(C)c3)cn2)c1.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir]
InChIInChI=1S/C20H19N.2C20H18N.2C3H8O.CHF3O3S.2Ir/c3*1-14-6-4-8-17(10-14)19-13-21-20(12-16(19)3)18-9-5-7-15(2)11-18;2*1-3(2)4;2-1(3,4)8(5,6)7;;/h4-13H,1-3H3;2*4-8,10-13H,1-3H3;2*3-4H,1-2H3;(H,5,6,7);;/q;2*-1;;;;;/p-1
InChIKeyCBRIPYWIWYSDHN-UHFFFAOYSA-M
XLogP16.44
TPSA136.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001471.82
LogP ≤ 516.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

copper(1+);bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine);trifluoromethanesulfonate
CID 139052507
[Ag(2,5-Mes2py)2]OTf
CID 139135968
[Cu(2,5-Mes2py)2]OTf
CID 139135969
N-benzyl-N-[[3,5-bis[[benzyl(2-pyridin-2-ylethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-2-pyridin-2-ylethanamine;copper(1+);trifluoromethanesulfonate
CID 168344983
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-[3-[3,5-Bis[3-(4-methyl-2-pyridinyl)phenyl]phenyl]phenyl]-4-(trifluoromethyl)pyridine
CID 89986841
2-[3-[3-[3-(6-Methylpyridin-3-yl)phenyl]-5-[3-[5-(trifluoromethyl)pyridin-2-yl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine
CID 89986866
2,5-Diphenylpyridine;bis(iridium);methane;methanol;tris(2-methyl-6-phenylpyridine);5-phenyl-2-phenylpyridine;trifluoromethanesulfonic acid
CID 157125486
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
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

Frequently Asked Questions

What is the IUPAC name of bis(iridium);4-methyl-2,5-bis(3-methylphenyl)pyridine;bis(4-methyl-2-(3-methylbenzene-6-id-1-yl)-5-(3-methylphenyl)pyridine);bis(propan-2-ol);trifluoromethanesulfonate?
The IUPAC name of bis(iridium);4-methyl-2,5-bis(3-methylphenyl)pyridine;bis(4-methyl-2-(3-methylbenzene-6-id-1-yl)-5-(3-methylphenyl)pyridine);bis(propan-2-ol);trifluoromethanesulfonate (CID 158851418) is bis(iridium);4-methyl-2,5-bis(3-methylphenyl)pyridine;bis(4-methyl-2-(3-methylbenzene-6-id-1-yl)-5-(3-methylphenyl)pyridine);bis(propan-2-ol);trifluoromethanesulfonate.
What is the SMILES notation for bis(iridium);4-methyl-2,5-bis(3-methylphenyl)pyridine;bis(4-methyl-2-(3-methylbenzene-6-id-1-yl)-5-(3-methylphenyl)pyridine);bis(propan-2-ol);trifluoromethanesulfonate?
The canonical SMILES for bis(iridium);4-methyl-2,5-bis(3-methylphenyl)pyridine;bis(4-methyl-2-(3-methylbenzene-6-id-1-yl)-5-(3-methylphenyl)pyridine);bis(propan-2-ol);trifluoromethanesulfonate is CC(C)O.CC(C)O.Cc1cc[c-]c(-c2cc(C)c(-c3cccc(C)c3)cn2)c1.Cc1cc[c-]c(-c2cc(C)c(-c3cccc(C)c3)cn2)c1.Cc1cccc(-c2cc(C)c(-c3cccc(C)c3)cn2)c1.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir].
What is the InChIKey of bis(iridium);4-methyl-2,5-bis(3-methylphenyl)pyridine;bis(4-methyl-2-(3-methylbenzene-6-id-1-yl)-5-(3-methylphenyl)pyridine);bis(propan-2-ol);trifluoromethanesulfonate?
The InChIKey is CBRIPYWIWYSDHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19N.2C20H18N.2C3H8O.CHF3O3S.2Ir/c3*1-14-6-4-8-17(10-14)19-13-21-20(12-16(19)3)18-9-5-7-15(2)11-18;2*1-3(2)4;2-1(3,4)8(5,6)7;;/h4-13H,1-3H3;2*4-8,10-13H,1-3H3;2*3-4H,1-2H3;(H,5,6,7);;/q;2*-1;;;;;/p-1.
What are the key properties of bis(iridium);4-methyl-2,5-bis(3-methylphenyl)pyridine;bis(4-methyl-2-(3-methylbenzene-6-id-1-yl)-5-(3-methylphenyl)pyridine);bis(propan-2-ol);trifluoromethanesulfonate?
bis(iridium);4-methyl-2,5-bis(3-methylphenyl)pyridine;bis(4-methyl-2-(3-methylbenzene-6-id-1-yl)-5-(3-methylphenyl)pyridine);bis(propan-2-ol);trifluoromethanesulfonate has a molecular weight of 1471.82 g/mol, XLogP of 16.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iridium);4-methyl-2,5-bis(3-methylphenyl)pyridine;bis(4-methyl-2-(3-methylbenzene-6-id-1-yl)-5-(3-methylphenyl)pyridine);bis(propan-2-ol);trifluoromethanesulfonate is sourced from PubChem (CID 158851418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).