bis(iridium);4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-methyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(propan-2-ol);trifluoromethanesulfonate

C61H58F3Ir2N3O5S-4 — CID 157322330

IUPACbis(iridium);4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-methyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(propan-2-ol);trifluoromethanesulfonate
SMILESCC(C)O.CC(C)O.Cc1cc(-c2[c-]cccc2)[c-]nc1-c1ccccc1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2ccccc2)ncc1-c1ccccc1.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir]
InChIInChI=1S/C18H15N.C18H14N.C18H13N.2C3H8O.CHF3O3S.2Ir/c2*1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-14-12-17(15-8-4-2-5-9-15)13-19-18(14)16-10-6-3-7-11-16;2*1-3(2)4;2-1(3,4)8(5,6)7;;/h2-13H,1H3;2-10,12-13H,1H3;2-8,10-12H,1H3;2*3-4H,1-2H3;(H,5,6,7);;/q;-1;-2;;;;;/p-1
InChIKeyLUNDUMVDSIAAIJ-UHFFFAOYSA-M
MW1386.65 g/mol
LogP14.39
Rot. Bonds6

About bis(iridium);4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-methyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(propan-2-ol);trifluoromethanesulfonate

bis(iridium);4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-methyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(propan-2-ol);trifluoromethanesulfonate (PubChem CID 157322330) has the molecular formula C61H58F3Ir2N3O5S-4 and a molecular weight of 1386.65 g/mol. Its IUPAC name is bis(iridium);4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-methyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(propan-2-ol);trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(iridium);4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-methyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(propan-2-ol);trifluoromethanesulfonate
PubChem CID157322330
Molecular FormulaC61H58F3Ir2N3O5S-4
Molecular Weight1386.65 g/mol
Exact Mass1387.33
IUPAC Namebis(iridium);4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-methyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(propan-2-ol);trifluoromethanesulfonate
SMILESCC(C)O.CC(C)O.Cc1cc(-c2[c-]cccc2)[c-]nc1-c1ccccc1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2ccccc2)ncc1-c1ccccc1.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir]
InChIInChI=1S/C18H15N.C18H14N.C18H13N.2C3H8O.CHF3O3S.2Ir/c2*1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-14-12-17(15-8-4-2-5-9-15)13-19-18(14)16-10-6-3-7-11-16;2*1-3(2)4;2-1(3,4)8(5,6)7;;/h2-13H,1H3;2-10,12-13H,1H3;2-8,10-12H,1H3;2*3-4H,1-2H3;(H,5,6,7);;/q;-1;-2;;;;;/p-1
InChIKeyLUNDUMVDSIAAIJ-UHFFFAOYSA-M
XLogP14.39
TPSA136.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001386.65
LogP ≤ 514.39
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'}

Analyze bis(iridium);4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-methyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(propan-2-ol);trifluoromethanesulfonate with MolForge

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Related Compounds

[Ag(2,5-Mes2py)2]OTf
CID 139135968
[Cu(2,5-Mes2py)2]OTf
CID 139135969
copper;bis((1S)-1-phenylethanol);1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine;bis(trifluoromethanesulfonate)
CID 139156442
[Triphenyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-pyridinyl]-lambda5-phosphanyl] trifluoromethanesulfonate
CID 162405817
Trifluoromethanesulfonate;triphenyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-pyridinyl]phosphanium
CID 176431559
2,4-Dimethyl-6-phenylpyridine;iridium;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate
CID 57668841
iridium;3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;pentane-2,4-diol;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide
CID 58299274
iridium;pentane-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine
CID 59449566
iridium;pentane-2,4-diol;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide)
CID 59449600
Iridium;2-[3-[3-(2-methylpropyl)phenyl]benzene-6-id-1-yl]pyridine;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate
CID 59800869
Bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine);2-hydroxypropyl(diphenyl)phosphanium;iridium
CID 60133641
4,5-Bis(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;methanol;methyloxidanium;trifluoromethanesulfonic acid
CID 153428668

Frequently Asked Questions

What is the IUPAC name of bis(iridium);4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-methyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(propan-2-ol);trifluoromethanesulfonate?
The IUPAC name of bis(iridium);4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-methyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(propan-2-ol);trifluoromethanesulfonate (CID 157322330) is bis(iridium);4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-methyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(propan-2-ol);trifluoromethanesulfonate.
What is the SMILES notation for bis(iridium);4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-methyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(propan-2-ol);trifluoromethanesulfonate?
The canonical SMILES for bis(iridium);4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-methyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(propan-2-ol);trifluoromethanesulfonate is CC(C)O.CC(C)O.Cc1cc(-c2[c-]cccc2)[c-]nc1-c1ccccc1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2ccccc2)ncc1-c1ccccc1.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir].
What is the InChIKey of bis(iridium);4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-methyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(propan-2-ol);trifluoromethanesulfonate?
The InChIKey is LUNDUMVDSIAAIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15N.C18H14N.C18H13N.2C3H8O.CHF3O3S.2Ir/c2*1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-14-12-17(15-8-4-2-5-9-15)13-19-18(14)16-10-6-3-7-11-16;2*1-3(2)4;2-1(3,4)8(5,6)7;;/h2-13H,1H3;2-10,12-13H,1H3;2-8,10-12H,1H3;2*3-4H,1-2H3;(H,5,6,7);;/q;-1;-2;;;;;/p-1.
What are the key properties of bis(iridium);4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-methyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(propan-2-ol);trifluoromethanesulfonate?
bis(iridium);4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-methyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(propan-2-ol);trifluoromethanesulfonate has a molecular weight of 1386.65 g/mol, XLogP of 14.39, 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-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-methyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(propan-2-ol);trifluoromethanesulfonate is sourced from PubChem (CID 157322330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).