4-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-2-phenylpyridine;4-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-2-phenylpyridine;bis(iridium);methanol;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);trifluoromethanesulfonic acid

C87H86F3Ir2N4O5S-3 — CID 158695694

IUPAC4-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-2-phenylpyridine;4-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-2-phenylpyridine;bis(iridium);methanol;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);trifluoromethanesulfonic acid
SMILESCO.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([2H])([2H])[2H])cn2)cc1.[2H]C1(c2ccccc2)CCC([2H])(c2ccc(-c3ccnc(-c4[c-]cccc4)c3)cc2)CC1.[2H]C1(c2ccccc2)CCC([2H])(c2ccc(-c3ccnc(-c4ccccc4)c3)cc2)CC1.[Ir].[Ir]
InChIInChI=1S/C29H27N.C29H26N.2C13H12N.CHF3O3S.2CH4O.2Ir/c2*1-3-7-22(8-4-1)23-11-13-24(14-12-23)25-15-17-26(18-16-25)28-19-20-30-29(21-28)27-9-5-2-6-10-27;2*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;;/h1-10,15-21,23-24H,11-14H2;1-9,15-21,23-24H,11-14H2;2*3-6,8-9H,1-2H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;/i2*23D,24D;2*1D3,2D3;;;;;
InChIKeySZSBWCQURLXZKE-NFXWWGDYSA-N
MW1757.26 g/mol
LogP21.45
Rot. Bonds14

About 4-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-2-phenylpyridine;4-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-2-phenylpyridine;bis(iridium);methanol;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);trifluoromethanesulfonic acid

4-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-2-phenylpyridine;4-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-2-phenylpyridine;bis(iridium);methanol;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);trifluoromethanesulfonic acid (PubChem CID 158695694) has the molecular formula C87H86F3Ir2N4O5S-3 and a molecular weight of 1757.26 g/mol. Its IUPAC name is 4-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-2-phenylpyridine;4-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-2-phenylpyridine;bis(iridium);methanol;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);trifluoromethanesulfonic acid.

Molecular Properties

Compound Name4-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-2-phenylpyridine;4-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-2-phenylpyridine;bis(iridium);methanol;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);trifluoromethanesulfonic acid
PubChem CID158695694
Molecular FormulaC87H86F3Ir2N4O5S-3
Molecular Weight1757.26 g/mol
Exact Mass1757.66
IUPAC Name4-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-2-phenylpyridine;4-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-2-phenylpyridine;bis(iridium);methanol;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);trifluoromethanesulfonic acid
SMILESCO.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([2H])([2H])[2H])cn2)cc1.[2H]C1(c2ccccc2)CCC([2H])(c2ccc(-c3ccnc(-c4[c-]cccc4)c3)cc2)CC1.[2H]C1(c2ccccc2)CCC([2H])(c2ccc(-c3ccnc(-c4ccccc4)c3)cc2)CC1.[Ir].[Ir]
InChIInChI=1S/C29H27N.C29H26N.2C13H12N.CHF3O3S.2CH4O.2Ir/c2*1-3-7-22(8-4-1)23-11-13-24(14-12-23)25-15-17-26(18-16-25)28-19-20-30-29(21-28)27-9-5-2-6-10-27;2*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;;/h1-10,15-21,23-24H,11-14H2;1-9,15-21,23-24H,11-14H2;2*3-6,8-9H,1-2H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;/i2*23D,24D;2*1D3,2D3;;;;;
InChIKeySZSBWCQURLXZKE-NFXWWGDYSA-N
XLogP21.45
TPSA146.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001757.26
LogP ≤ 521.45
H-Bond Donors ≤ 53
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 4-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-2-phenylpyridine;4-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-2-phenylpyridine;bis(iridium);methanol;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);trifluoromethanesulfonic acid with MolForge

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Related Compounds

tetrazinc; platinum(2+); trifluoromethanesulfonic acid; (4Z,9Z,14Z,19Z)-5,10,15-triphenyl-20-(4-pyridyl)porphyrin
CID 11979931
Bis(4,4'-di-tert-butyl-2,2'-bipyridine-kappa^2^N,N')silver(I) trifluoromethanesulfonate
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Cu(OTf)2(2,5-Mes2py)2
CID 139135970
dicopper;methanol;bis(1-(3-methyl-2-pyridinyl)-N-[(1R,2R)-2-[(3-methyl-2-pyridinyl)methylideneamino]cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate)
CID 139156444
Tetrazinc;platinum(2+);trifluoromethanesulfonate;tetrakis(5,10,15-triphenyl-20-pyridin-4-ylporphyrin-22,24-diide)
CID 24202529
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
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 4-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-2-phenylpyridine;4-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-2-phenylpyridine;bis(iridium);methanol;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);trifluoromethanesulfonic acid?
The IUPAC name of 4-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-2-phenylpyridine;4-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-2-phenylpyridine;bis(iridium);methanol;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);trifluoromethanesulfonic acid (CID 158695694) is 4-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-2-phenylpyridine;4-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-2-phenylpyridine;bis(iridium);methanol;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);trifluoromethanesulfonic acid.
What is the SMILES notation for 4-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-2-phenylpyridine;4-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-2-phenylpyridine;bis(iridium);methanol;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);trifluoromethanesulfonic acid?
The canonical SMILES for 4-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-2-phenylpyridine;4-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-2-phenylpyridine;bis(iridium);methanol;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);trifluoromethanesulfonic acid is 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([2H])([2H])[2H])cn2)cc1.[2H]C1(c2ccccc2)CCC([2H])(c2ccc(-c3ccnc(-c4[c-]cccc4)c3)cc2)CC1.[2H]C1(c2ccccc2)CCC([2H])(c2ccc(-c3ccnc(-c4ccccc4)c3)cc2)CC1.[Ir].[Ir].
What is the InChIKey of 4-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-2-phenylpyridine;4-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-2-phenylpyridine;bis(iridium);methanol;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);trifluoromethanesulfonic acid?
The InChIKey is SZSBWCQURLXZKE-NFXWWGDYSA-N. The full InChI is InChI=1S/C29H27N.C29H26N.2C13H12N.CHF3O3S.2CH4O.2Ir/c2*1-3-7-22(8-4-1)23-11-13-24(14-12-23)25-15-17-26(18-16-25)28-19-20-30-29(21-28)27-9-5-2-6-10-27;2*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;;/h1-10,15-21,23-24H,11-14H2;1-9,15-21,23-24H,11-14H2;2*3-6,8-9H,1-2H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;/i2*23D,24D;2*1D3,2D3;;;;;.
What are the key properties of 4-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-2-phenylpyridine;4-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-2-phenylpyridine;bis(iridium);methanol;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);trifluoromethanesulfonic acid?
4-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-2-phenylpyridine;4-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-2-phenylpyridine;bis(iridium);methanol;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);trifluoromethanesulfonic acid has a molecular weight of 1757.26 g/mol, XLogP of 21.45, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-2-phenylpyridine;4-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-2-phenylpyridine;bis(iridium);methanol;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);trifluoromethanesulfonic acid is sourced from PubChem (CID 158695694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).