2-(3-diphenylphosphorylbenzene-6-id-1-yl)-5-methylpyridine;2-(3-diphenylphosphorylphenyl)-5-methylpyridine;ethanol;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid

C86H78F3Ir2N5O8P2S-4 — CID 158214284

IUPAC2-(3-diphenylphosphorylbenzene-6-id-1-yl)-5-methylpyridine;2-(3-diphenylphosphorylphenyl)-5-methylpyridine;ethanol;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid
SMILESCCO.CO.CO.Cc1ccc(-c2[c-]ccc(P(=O)(c3ccccc3)c3ccccc3)c2)nc1.Cc1ccc(-c2cccc(P(=O)(c3ccccc3)c3ccccc3)c2)nc1.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C24H20NOP.C24H19NOP.3C11H8N.C2H6O.CHF3O3S.2CH4O.2Ir/c2*1-19-15-16-24(25-18-19)20-9-8-14-23(17-20)27(26,21-10-4-2-5-11-21)22-12-6-3-7-13-22;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-3;2-1(3,4)8(5,6)7;2*1-2;;/h2-18H,1H3;2-8,10-18H,1H3;3*1-6,8-9H;3H,2H2,1H3;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;;
InChIKeyLOVHKCJUTYWCCU-UHFFFAOYSA-N
MW1845.04 g/mol
LogP16.44
Rot. Bonds11

About 2-(3-diphenylphosphorylbenzene-6-id-1-yl)-5-methylpyridine;2-(3-diphenylphosphorylphenyl)-5-methylpyridine;ethanol;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid

2-(3-diphenylphosphorylbenzene-6-id-1-yl)-5-methylpyridine;2-(3-diphenylphosphorylphenyl)-5-methylpyridine;ethanol;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid (PubChem CID 158214284) has the molecular formula C86H78F3Ir2N5O8P2S-4 and a molecular weight of 1845.04 g/mol. Its IUPAC name is 2-(3-diphenylphosphorylbenzene-6-id-1-yl)-5-methylpyridine;2-(3-diphenylphosphorylphenyl)-5-methylpyridine;ethanol;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2-(3-diphenylphosphorylbenzene-6-id-1-yl)-5-methylpyridine;2-(3-diphenylphosphorylphenyl)-5-methylpyridine;ethanol;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid
PubChem CID158214284
Molecular FormulaC86H78F3Ir2N5O8P2S-4
Molecular Weight1845.04 g/mol
Exact Mass1845.43
IUPAC Name2-(3-diphenylphosphorylbenzene-6-id-1-yl)-5-methylpyridine;2-(3-diphenylphosphorylphenyl)-5-methylpyridine;ethanol;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid
SMILESCCO.CO.CO.Cc1ccc(-c2[c-]ccc(P(=O)(c3ccccc3)c3ccccc3)c2)nc1.Cc1ccc(-c2cccc(P(=O)(c3ccccc3)c3ccccc3)c2)nc1.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C24H20NOP.C24H19NOP.3C11H8N.C2H6O.CHF3O3S.2CH4O.2Ir/c2*1-19-15-16-24(25-18-19)20-9-8-14-23(17-20)27(26,21-10-4-2-5-11-21)22-12-6-3-7-13-22;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-3;2-1(3,4)8(5,6)7;2*1-2;;/h2-18H,1H3;2-8,10-18H,1H3;3*1-6,8-9H;3H,2H2,1H3;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;;
InChIKeyLOVHKCJUTYWCCU-UHFFFAOYSA-N
XLogP16.44
TPSA213.65 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001845.04
LogP ≤ 516.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

5,15-Bis(1-methylpyridin-1-ium-4-yl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;methanol;bis(trifluoromethanesulfonate);ZINC
CID 139202285
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
4-Ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);molecular hydrogen;trifluoromethanesulfonate
CID 157285121
Bis(iridium(3+));methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;tetrakis(2-phenyl-6-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid
CID 157316043
Bis(iridium(3+));methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;2-methyl-6-phenylpyridine;tris(2-phenyl-6-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid
CID 157316044
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-diphenylphosphorylbenzene-6-id-1-yl)-5-methylpyridine;2-(3-diphenylphosphorylphenyl)-5-methylpyridine;ethanol;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid?
The IUPAC name of 2-(3-diphenylphosphorylbenzene-6-id-1-yl)-5-methylpyridine;2-(3-diphenylphosphorylphenyl)-5-methylpyridine;ethanol;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid (CID 158214284) is 2-(3-diphenylphosphorylbenzene-6-id-1-yl)-5-methylpyridine;2-(3-diphenylphosphorylphenyl)-5-methylpyridine;ethanol;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid.
What is the SMILES notation for 2-(3-diphenylphosphorylbenzene-6-id-1-yl)-5-methylpyridine;2-(3-diphenylphosphorylphenyl)-5-methylpyridine;ethanol;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid?
The canonical SMILES for 2-(3-diphenylphosphorylbenzene-6-id-1-yl)-5-methylpyridine;2-(3-diphenylphosphorylphenyl)-5-methylpyridine;ethanol;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid is CCO.CO.CO.Cc1ccc(-c2[c-]ccc(P(=O)(c3ccccc3)c3ccccc3)c2)nc1.Cc1ccc(-c2cccc(P(=O)(c3ccccc3)c3ccccc3)c2)nc1.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-(3-diphenylphosphorylbenzene-6-id-1-yl)-5-methylpyridine;2-(3-diphenylphosphorylphenyl)-5-methylpyridine;ethanol;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid?
The InChIKey is LOVHKCJUTYWCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20NOP.C24H19NOP.3C11H8N.C2H6O.CHF3O3S.2CH4O.2Ir/c2*1-19-15-16-24(25-18-19)20-9-8-14-23(17-20)27(26,21-10-4-2-5-11-21)22-12-6-3-7-13-22;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-3;2-1(3,4)8(5,6)7;2*1-2;;/h2-18H,1H3;2-8,10-18H,1H3;3*1-6,8-9H;3H,2H2,1H3;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;;.
What are the key properties of 2-(3-diphenylphosphorylbenzene-6-id-1-yl)-5-methylpyridine;2-(3-diphenylphosphorylphenyl)-5-methylpyridine;ethanol;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid?
2-(3-diphenylphosphorylbenzene-6-id-1-yl)-5-methylpyridine;2-(3-diphenylphosphorylphenyl)-5-methylpyridine;ethanol;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid has a molecular weight of 1845.04 g/mol, XLogP of 16.44, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-diphenylphosphorylbenzene-6-id-1-yl)-5-methylpyridine;2-(3-diphenylphosphorylphenyl)-5-methylpyridine;ethanol;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid is sourced from PubChem (CID 158214284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).