2-(9,9-dimethyl-3H-xanthen-3-id-4-yl)pyridine;2-(9,9-dimethylxanthen-4-yl)pyridine;bis(iridium);methanol;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trifluoromethanesulfonic acid

C82H78F3Ir2N5O7S-4 — CID 159363145

IUPAC2-(9,9-dimethyl-3H-xanthen-3-id-4-yl)pyridine;2-(9,9-dimethylxanthen-4-yl)pyridine;bis(iridium);methanol;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trifluoromethanesulfonic acid
SMILESCC1(C)c2ccccc2Oc2c(-c3ccccn3)[c-]ccc21.CC1(C)c2ccccc2Oc2c(-c3ccccn3)cccc21.CO.CO.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C)cn2)cc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C)cc2)nc1.[Ir].[Ir]
InChIInChI=1S/C20H17NO.C20H16NO.3C13H12N.CHF3O3S.2CH4O.2Ir/c2*1-20(2)15-9-3-4-12-18(15)22-19-14(8-7-10-16(19)20)17-11-5-6-13-21-17;3*1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;2-1(3,4)8(5,6)7;2*1-2;;/h3-13H,1-2H3;3-7,9-13H,1-2H3;3*3-6,8-9H,1-2H3;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;/i;;1D3,2D3;2D3;1D3;;;;;
InChIKeyHZHXACMUXZECBU-KMXLFITDSA-N
MW1731.12 g/mol
LogP19.26
Rot. Bonds9

About 2-(9,9-dimethyl-3H-xanthen-3-id-4-yl)pyridine;2-(9,9-dimethylxanthen-4-yl)pyridine;bis(iridium);methanol;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trifluoromethanesulfonic acid

2-(9,9-dimethyl-3H-xanthen-3-id-4-yl)pyridine;2-(9,9-dimethylxanthen-4-yl)pyridine;bis(iridium);methanol;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trifluoromethanesulfonic acid (PubChem CID 159363145) has the molecular formula C82H78F3Ir2N5O7S-4 and a molecular weight of 1731.12 g/mol. Its IUPAC name is 2-(9,9-dimethyl-3H-xanthen-3-id-4-yl)pyridine;2-(9,9-dimethylxanthen-4-yl)pyridine;bis(iridium);methanol;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2-(9,9-dimethyl-3H-xanthen-3-id-4-yl)pyridine;2-(9,9-dimethylxanthen-4-yl)pyridine;bis(iridium);methanol;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trifluoromethanesulfonic acid
PubChem CID159363145
Molecular FormulaC82H78F3Ir2N5O7S-4
Molecular Weight1731.12 g/mol
Exact Mass1731.56
IUPAC Name2-(9,9-dimethyl-3H-xanthen-3-id-4-yl)pyridine;2-(9,9-dimethylxanthen-4-yl)pyridine;bis(iridium);methanol;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trifluoromethanesulfonic acid
SMILESCC1(C)c2ccccc2Oc2c(-c3ccccn3)[c-]ccc21.CC1(C)c2ccccc2Oc2c(-c3ccccn3)cccc21.CO.CO.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C)cn2)cc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C)cc2)nc1.[Ir].[Ir]
InChIInChI=1S/C20H17NO.C20H16NO.3C13H12N.CHF3O3S.2CH4O.2Ir/c2*1-20(2)15-9-3-4-12-18(15)22-19-14(8-7-10-16(19)20)17-11-5-6-13-21-17;3*1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;2-1(3,4)8(5,6)7;2*1-2;;/h3-13H,1-2H3;3-7,9-13H,1-2H3;3*3-6,8-9H,1-2H3;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;/i;;1D3,2D3;2D3;1D3;;;;;
InChIKeyHZHXACMUXZECBU-KMXLFITDSA-N
XLogP19.26
TPSA177.74 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001731.12
LogP ≤ 519.26
H-Bond Donors ≤ 53
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'}

Analyze 2-(9,9-dimethyl-3H-xanthen-3-id-4-yl)pyridine;2-(9,9-dimethylxanthen-4-yl)pyridine;bis(iridium);methanol;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trifluoromethanesulfonic acid with MolForge

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Related Compounds

5,20-bis[(E)-2-(2,3-dihydrobenzofuran-5-yl)vinyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;trifluoromethanesulfonate
CID 176457214
1-[3-[3,5-Bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;1-[4-[3-(4-tert-butylphenyl)-5-(4-propan-2-ylphenyl)phenoxy]benzene-6-id-1-yl]isoquinoline;hexakis(iridium);pentane-2,4-diol
CID 157059438
3H-dibenzofuran-3-ide;2-dibenzofuran-4-yl-4-(1,1,1-trideuteriopropan-2-yl)pyridine;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);4-(1,1,1-trideuteriopropan-2-yl)pyridine;trifluoromethanesulfonic acid
CID 157345933
CID 157370279
CID 157370279
3-Tert-butyl-2-(2,4-difluorophenoxy)pyridine;3-tert-butyl-2-(2-fluorophenoxy)pyridine;3-tert-butyl-2-(4-fluorophenoxy)pyridine;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-phenylpyridine;2-tert-butyl-5-(trifluoromethyl)pyridine
CID 157676301
bis(iridium);methanol;tris(2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine);5-methyl-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine;5-methyl-2-(7-propan-2-yldibenzofuran-4-yl)pyridine;trifluoromethanesulfonic acid
CID 157760489
CID 158499616
CID 158499616
Bis(iridium);methanol;1-phenyl-[1,4]benzoxathiino[3,2-c]pyridine;1-phenyl-[1,4]benzoxathiino[3,2-c]pyridine;bis(2-phenylpyridine);trifluoromethanesulfonic acid
CID 159584464
3-Tert-butyl-2-(2,4-difluorophenoxy)pyridine;3-tert-butyl-2-(2-fluorophenoxy)pyridine;3-tert-butyl-2-(4-fluorophenoxy)pyridine;4-tert-butylpyridine;2-tert-butyl-5-(trifluoromethyl)pyridine
CID 160022095
2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1,1-trideuteriopropan-2-yl)pyridine;2-dibenzofuran-4-yl-4-(1,1,1-trideuteriopropan-2-yl)pyridine;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid
CID 160418486
Bis(iridium);methanol;1-phenyl-[1,4]benzodioxino[2,3-c]pyridine;1-phenyl-[1,4]benzodioxino[2,3-c]pyridine;bis(2-phenylpyridine);trifluoromethanesulfonic acid
CID 160796413
2-methyl-6-[3-[9-methyl-9-(4-methyl-2-pyridinyl)-1H-fluoren-1-id-2-yl]benzene-2-id-1-yl]oxypyridine;4-methyl-2-[9-methyl-2-[3-[(5-methyl-2-pyridinyl)oxy]benzene-2-id-1-yl]-1H-fluoren-1-id-9-yl]pyridine;2-[3-[9-methyl-9-(4-methyl-2-pyridinyl)-1H-fluoren-1-id-2-yl]benzene-2-id-1-yl]oxy-3-(trifluoromethyl)pyridine;2-[3-[9-methyl-9-(4-methyl-2-pyridinyl)-1H-fluoren-1-id-2-yl]benzene-2-id-1-yl]oxy-4-(trifluoromethyl)pyridine;tetrakis(platinum(2+))
CID 161020450

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethyl-3H-xanthen-3-id-4-yl)pyridine;2-(9,9-dimethylxanthen-4-yl)pyridine;bis(iridium);methanol;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trifluoromethanesulfonic acid?
The IUPAC name of 2-(9,9-dimethyl-3H-xanthen-3-id-4-yl)pyridine;2-(9,9-dimethylxanthen-4-yl)pyridine;bis(iridium);methanol;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trifluoromethanesulfonic acid (CID 159363145) is 2-(9,9-dimethyl-3H-xanthen-3-id-4-yl)pyridine;2-(9,9-dimethylxanthen-4-yl)pyridine;bis(iridium);methanol;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trifluoromethanesulfonic acid.
What is the SMILES notation for 2-(9,9-dimethyl-3H-xanthen-3-id-4-yl)pyridine;2-(9,9-dimethylxanthen-4-yl)pyridine;bis(iridium);methanol;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trifluoromethanesulfonic acid?
The canonical SMILES for 2-(9,9-dimethyl-3H-xanthen-3-id-4-yl)pyridine;2-(9,9-dimethylxanthen-4-yl)pyridine;bis(iridium);methanol;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trifluoromethanesulfonic acid is CC1(C)c2ccccc2Oc2c(-c3ccccn3)[c-]ccc21.CC1(C)c2ccccc2Oc2c(-c3ccccn3)cccc21.CO.CO.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C)cn2)cc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C)cc2)nc1.[Ir].[Ir].
What is the InChIKey of 2-(9,9-dimethyl-3H-xanthen-3-id-4-yl)pyridine;2-(9,9-dimethylxanthen-4-yl)pyridine;bis(iridium);methanol;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trifluoromethanesulfonic acid?
The InChIKey is HZHXACMUXZECBU-KMXLFITDSA-N. The full InChI is InChI=1S/C20H17NO.C20H16NO.3C13H12N.CHF3O3S.2CH4O.2Ir/c2*1-20(2)15-9-3-4-12-18(15)22-19-14(8-7-10-16(19)20)17-11-5-6-13-21-17;3*1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;2-1(3,4)8(5,6)7;2*1-2;;/h3-13H,1-2H3;3-7,9-13H,1-2H3;3*3-6,8-9H,1-2H3;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;/i;;1D3,2D3;2D3;1D3;;;;;.
What are the key properties of 2-(9,9-dimethyl-3H-xanthen-3-id-4-yl)pyridine;2-(9,9-dimethylxanthen-4-yl)pyridine;bis(iridium);methanol;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trifluoromethanesulfonic acid?
2-(9,9-dimethyl-3H-xanthen-3-id-4-yl)pyridine;2-(9,9-dimethylxanthen-4-yl)pyridine;bis(iridium);methanol;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trifluoromethanesulfonic acid has a molecular weight of 1731.12 g/mol, XLogP of 19.26, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethyl-3H-xanthen-3-id-4-yl)pyridine;2-(9,9-dimethylxanthen-4-yl)pyridine;bis(iridium);methanol;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trifluoromethanesulfonic acid is sourced from PubChem (CID 159363145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).