2-(9,9-dimethyl-3H-xanthen-3-id-4-yl)pyridine;2-(9,9-dimethylxanthen-4-yl)pyridine;bis(iridium);methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid

C79H72F3Ir2N5O7S-4 — CID 161259051

IUPAC2-(9,9-dimethyl-3H-xanthen-3-id-4-yl)pyridine;2-(9,9-dimethylxanthen-4-yl)pyridine;bis(iridium);methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid
SMILESCC1(C)c2ccccc2Oc2c(-c3ccccn3)[c-]ccc21.CC1(C)c2ccccc2Oc2c(-c3ccccn3)cccc21.CO.CO.Cc1ccc(-c2[c-]cccc2)nc1.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir].[Ir]
InChIInChI=1S/C20H17NO.C20H16NO.3C12H10N.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*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2-1(3,4)8(5,6)7;2*1-2;;/h3-13H,1-2H3;3-7,9-13H,1-2H3;3*2-5,7-9H,1H3;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;/i;;2*1D3;;;;;;
InChIKeyZUZXIIMRKPJFFH-JDESXIFKSA-N
MW1683.00 g/mol
LogP18.34
Rot. Bonds7

About 2-(9,9-dimethyl-3H-xanthen-3-id-4-yl)pyridine;2-(9,9-dimethylxanthen-4-yl)pyridine;bis(iridium);methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid

2-(9,9-dimethyl-3H-xanthen-3-id-4-yl)pyridine;2-(9,9-dimethylxanthen-4-yl)pyridine;bis(iridium);methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid (PubChem CID 161259051) has the molecular formula C79H72F3Ir2N5O7S-4 and a molecular weight of 1683.00 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;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)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;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid
PubChem CID161259051
Molecular FormulaC79H72F3Ir2N5O7S-4
Molecular Weight1683.00 g/mol
Exact Mass1683.48
IUPAC Name2-(9,9-dimethyl-3H-xanthen-3-id-4-yl)pyridine;2-(9,9-dimethylxanthen-4-yl)pyridine;bis(iridium);methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid
SMILESCC1(C)c2ccccc2Oc2c(-c3ccccn3)[c-]ccc21.CC1(C)c2ccccc2Oc2c(-c3ccccn3)cccc21.CO.CO.Cc1ccc(-c2[c-]cccc2)nc1.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir].[Ir]
InChIInChI=1S/C20H17NO.C20H16NO.3C12H10N.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*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2-1(3,4)8(5,6)7;2*1-2;;/h3-13H,1-2H3;3-7,9-13H,1-2H3;3*2-5,7-9H,1H3;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;/i;;2*1D3;;;;;;
InChIKeyZUZXIIMRKPJFFH-JDESXIFKSA-N
XLogP18.34
TPSA177.74 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001683.00
LogP ≤ 518.34
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;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tetraoxidanium;dizinc;tetrakis(acetonitrile);ethoxyethane;3,22,38,57,76,79,85,88-octamethyl-6,9,16,19,41,44,51,54-octaoxa-26,34,61,69,73,82-hexazaundecacyclo[66.2.2.22,5.220,23.224,27.233,36.237,40.255,58.259,62.128,32.163,67]octaoctaconta-1(70),2(88),3,5(87),20,22,24,26,28(82),29,31,33,35,37(79),38,40(78),55(77),56,58(76),59,61,63,65,67(73),68,71,74,80,83,85-triacontaene;tetrakis(trifluoromethanesulfonate)
CID 168303788
iridium;iridium(3+);methanol;2-(6-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(6-methyldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate
CID 157068741
2-(3H-dibenzofuran-3-id-4-yl)-4-(3,4-difluorophenyl)pyridine;2-dibenzofuran-4-yl-4-(3,4-difluorophenyl)pyridine;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate
CID 157092046
2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzofuran-4-yl-4-propan-2-ylpyridine;bis(iridium(3+));methanol;tetrakis(2-phenyl-5-propan-2-ylpyridine);trifluoromethanesulfonate
CID 157195204
iridium;iridium(3+);methanol;tris(2-phenylpyridine);2-(6-propan-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(6-propan-2-yldibenzofuran-4-yl)pyridine;trifluoromethanesulfonate
CID 157257079
2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzofuran-4-yl-4-propan-2-ylpyridine;bis(iridium(3+));methanol;tetrakis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate
CID 157329600
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
2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzofuran-4-yl-4-propan-2-ylpyridine;bis(iridium(3+));methanol;tetrakis(5-methyl-2-phenylpyridine);trifluoromethanesulfonate
CID 157423508
2-(3H-dibenzofuran-3-id-4-yl)-4-ethylpyridine;2-dibenzofuran-4-yl-4-ethylpyridine;bis(iridium(3+));methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonate
CID 157444017
3,7-Diphenyl-[1,4]benzodioxino[3,2-c]pyridine;bis(iridium);methanol;7-phenyl-3-phenyl-[1,4]benzodioxino[2,3-c]pyridine;bis(2-phenylpyridine);trifluoromethanesulfonic acid
CID 157522824
Bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonic acid;trimethyl-(1-phenyl-[1,4]benzodioxino[2,3-c]pyridin-4-yl)silane;trimethyl-(1-phenyl-[1,4]benzodioxino[3,2-c]pyridin-4-yl)silane
CID 157605375
3-(3H-dibenzofuran-3-id-4-yl)-10,10-dimethylchromeno[3,2-c]pyridine;3-dibenzofuran-4-yl-10,10-dimethylchromeno[3,2-c]pyridine;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonic acid
CID 157662349

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;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)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;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid (CID 161259051) is 2-(9,9-dimethyl-3H-xanthen-3-id-4-yl)pyridine;2-(9,9-dimethylxanthen-4-yl)pyridine;bis(iridium);methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)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;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)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;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid is CC1(C)c2ccccc2Oc2c(-c3ccccn3)[c-]ccc21.CC1(C)c2ccccc2Oc2c(-c3ccccn3)cccc21.CO.CO.Cc1ccc(-c2[c-]cccc2)nc1.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)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;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid?
The InChIKey is ZUZXIIMRKPJFFH-JDESXIFKSA-N. The full InChI is InChI=1S/C20H17NO.C20H16NO.3C12H10N.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*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2-1(3,4)8(5,6)7;2*1-2;;/h3-13H,1-2H3;3-7,9-13H,1-2H3;3*2-5,7-9H,1H3;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;/i;;2*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;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid?
2-(9,9-dimethyl-3H-xanthen-3-id-4-yl)pyridine;2-(9,9-dimethylxanthen-4-yl)pyridine;bis(iridium);methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid has a molecular weight of 1683.00 g/mol, XLogP of 18.34, 7 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;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid is sourced from PubChem (CID 161259051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).