tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(hydroxymethyl)pyridine-2-carboxylic acid;bis(iridium);2-isocyanatoethyl 2-methylprop-2-enoate;methane;5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]pyridine-2-carboxylic acid;oxolane

C77H68F8Ir2N8O13-4 — CID 159881297

IUPACtetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(hydroxymethyl)pyridine-2-carboxylic acid;bis(iridium);2-isocyanatoethyl 2-methylprop-2-enoate;methane;5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]pyridine-2-carboxylic acid;oxolane
SMILESC.C1CCOC1.C=C(C)C(=O)OCCN=C=O.C=C(C)C(=O)OCCNC(=O)OCc1ccc(C(=O)O)nc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccc(CO)cn1.[Ir].[Ir]
InChIInChI=1S/C14H16N2O6.4C11H6F2N.C7H7NO3.C7H9NO3.C4H8O.CH4.2Ir/c1-9(2)13(19)21-6-5-15-14(20)22-8-10-3-4-11(12(17)18)16-7-10;4*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;9-4-5-1-2-6(7(10)11)8-3-5;1-6(2)7(10)11-4-3-8-5-9;1-2-4-5-3-1;;;/h3-4,7H,1,5-6,8H2,2H3,(H,15,20)(H,17,18);4*1-4,6-7H;1-3,9H,4H2,(H,10,11);1,3-4H2,2H3;1-4H2;1H4;;/q;4*-1;;;;;;
InChIKeyKQGLAOHTMZAKKV-UHFFFAOYSA-N
MW1849.85 g/mol
LogP14.57
Rot. Bonds17

About tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(hydroxymethyl)pyridine-2-carboxylic acid;bis(iridium);2-isocyanatoethyl 2-methylprop-2-enoate;methane;5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]pyridine-2-carboxylic acid;oxolane

tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(hydroxymethyl)pyridine-2-carboxylic acid;bis(iridium);2-isocyanatoethyl 2-methylprop-2-enoate;methane;5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]pyridine-2-carboxylic acid;oxolane (PubChem CID 159881297) has the molecular formula C77H68F8Ir2N8O13-4 and a molecular weight of 1849.85 g/mol. Its IUPAC name is tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(hydroxymethyl)pyridine-2-carboxylic acid;bis(iridium);2-isocyanatoethyl 2-methylprop-2-enoate;methane;5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]pyridine-2-carboxylic acid;oxolane.

Molecular Properties

Compound Nametetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(hydroxymethyl)pyridine-2-carboxylic acid;bis(iridium);2-isocyanatoethyl 2-methylprop-2-enoate;methane;5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]pyridine-2-carboxylic acid;oxolane
PubChem CID159881297
Molecular FormulaC77H68F8Ir2N8O13-4
Molecular Weight1849.85 g/mol
Exact Mass1850.41
IUPAC Nametetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(hydroxymethyl)pyridine-2-carboxylic acid;bis(iridium);2-isocyanatoethyl 2-methylprop-2-enoate;methane;5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]pyridine-2-carboxylic acid;oxolane
SMILESC.C1CCOC1.C=C(C)C(=O)OCCN=C=O.C=C(C)C(=O)OCCNC(=O)OCc1ccc(C(=O)O)nc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccc(CO)cn1.[Ir].[Ir]
InChIInChI=1S/C14H16N2O6.4C11H6F2N.C7H7NO3.C7H9NO3.C4H8O.CH4.2Ir/c1-9(2)13(19)21-6-5-15-14(20)22-8-10-3-4-11(12(17)18)16-7-10;4*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;9-4-5-1-2-6(7(10)11)8-3-5;1-6(2)7(10)11-4-3-8-5-9;1-2-4-5-3-1;;;/h3-4,7H,1,5-6,8H2,2H3,(H,15,20)(H,17,18);4*1-4,6-7H;1-3,9H,4H2,(H,10,11);1,3-4H2,2H3;1-4H2;1H4;;/q;4*-1;;;;;;
InChIKeyKQGLAOHTMZAKKV-UHFFFAOYSA-N
XLogP14.57
TPSA301.76 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001849.85
LogP ≤ 514.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(hydroxymethyl)pyridine-2-carboxylic acid;bis(iridium);2-isocyanatoethyl 2-methylprop-2-enoate;methane;5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]pyridine-2-carboxylic acid;oxolane with MolForge

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Related Compounds

bis(2,6-dimethoxy-3-pyridin-2-yl-4H-pyridin-4-ide);bis(2,6-dimethoxy-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyridin-4-ide);tetrakis(iridium);bis(6-methoxy-2-methyl-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(6-methoxy-2-methyl-3-pyridin-2-yl-4H-pyridin-4-ide);tetrakis(pyridine-2-carboxylic acid)
CID 157304481
2-(2,4-difluorobenzene-6-id-1-yl)-4-fluoropyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-[2,4-difluoro-3-[3-methyl-5-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-5-methylpyridine;2-(1,2-dihydropyrrol-2-id-3-yl)pyridine;2-(1,3-dihydropyrrol-3-id-4-yl)pyridine;4-fluoro-2-(4H-pyridin-4-id-3-yl)pyridine;decakis(iridium);2-methyl-6-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine;pyridine-2-carboxylic acid;2-pyridin-2-yl-3H-pyridin-3-ide;4-pyridin-2-yl-3H-pyridin-3-ide;2-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine
CID 157749869
[(Z)-3-[(2,4-difluorobenzene-6-id-1-yl)amino]prop-2-enylidene]azanide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;tetrakis(iridium);iridium(3+);bis(pyridine-2-carboxylic acid);[C-pyridin-2-yl-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide
CID 158026074
[(Z)-3-[(2,4-difluorobenzene-6-id-1-yl)amino]prop-2-enylidene]azanide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(2,4-dimethoxybenzene-6-id-1-yl)pyridine);tetrakis(iridium);iridium(3+);pyridine-2-carboxylic acid;[C-pyridin-2-yl-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide
CID 158756793
10H-benzo[h]quinolin-10-ide;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;tris(iridium);tris(pentane-2,4-diol);2-(phenylmethyl)pyridine;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);tris(rhodium)
CID 159535100
10H-benzo[h]quinolin-10-ide;benzoic acid;2-(3,5-dimethylbenzene-6-id-1-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;tris(iridium);tris(pentane-2,4-diol);2-(phenylmethyl)pyridine;bis(2-phenylpyridine);pyridine-2-carboxylic acid;tris(rhodium)
CID 159997278
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium);iridium(3+);2-[3-methyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid)
CID 161077646
10H-benzo[h]quinolin-10-ide;benzoic acid;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(3,5-dimethylbenzene-6-id-1-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;tris(iridium);tris(pentane-2,4-diol);2-(phenylmethyl)pyridine;tris(2-phenylpyridine);platinum;pyridine-2-carboxylic acid;tris(rhodium)
CID 161897522
10H-benzo[h]quinolin-10-ide;2-(3,5-dimethylbenzene-6-id-1-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;tris(iridium);tris(pentane-2,4-diol);2-(phenylmethyl)pyridine;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);tris(rhodium)
CID 162030665
10H-benzo[h]quinolin-10-ide;benzoic acid;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(3,5-dimethylbenzene-6-id-1-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;tris(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;palladium;tris(pentane-2,4-diol);2-(phenylmethyl)pyridine;tetrakis(2-phenylpyridine);platinum;platinum(2+);pyridine-2-carboxylic acid;tris(rhodium)
CID 162148681
Sesqui(piperazinediium) (5-carboxypyridine-2-carboxylato)bis(pyridine-2,5-dicarboxylato)cadmate(II) trihydrate
CID 139073794
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]pyridine-2-carboxylic acid
CID 91866181

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(hydroxymethyl)pyridine-2-carboxylic acid;bis(iridium);2-isocyanatoethyl 2-methylprop-2-enoate;methane;5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]pyridine-2-carboxylic acid;oxolane?
The IUPAC name of tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(hydroxymethyl)pyridine-2-carboxylic acid;bis(iridium);2-isocyanatoethyl 2-methylprop-2-enoate;methane;5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]pyridine-2-carboxylic acid;oxolane (CID 159881297) is tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(hydroxymethyl)pyridine-2-carboxylic acid;bis(iridium);2-isocyanatoethyl 2-methylprop-2-enoate;methane;5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]pyridine-2-carboxylic acid;oxolane.
What is the SMILES notation for tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(hydroxymethyl)pyridine-2-carboxylic acid;bis(iridium);2-isocyanatoethyl 2-methylprop-2-enoate;methane;5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]pyridine-2-carboxylic acid;oxolane?
The canonical SMILES for tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(hydroxymethyl)pyridine-2-carboxylic acid;bis(iridium);2-isocyanatoethyl 2-methylprop-2-enoate;methane;5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]pyridine-2-carboxylic acid;oxolane is C.C1CCOC1.C=C(C)C(=O)OCCN=C=O.C=C(C)C(=O)OCCNC(=O)OCc1ccc(C(=O)O)nc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccc(CO)cn1.[Ir].[Ir].
What is the InChIKey of tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(hydroxymethyl)pyridine-2-carboxylic acid;bis(iridium);2-isocyanatoethyl 2-methylprop-2-enoate;methane;5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]pyridine-2-carboxylic acid;oxolane?
The InChIKey is KQGLAOHTMZAKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6.4C11H6F2N.C7H7NO3.C7H9NO3.C4H8O.CH4.2Ir/c1-9(2)13(19)21-6-5-15-14(20)22-8-10-3-4-11(12(17)18)16-7-10;4*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;9-4-5-1-2-6(7(10)11)8-3-5;1-6(2)7(10)11-4-3-8-5-9;1-2-4-5-3-1;;;/h3-4,7H,1,5-6,8H2,2H3,(H,15,20)(H,17,18);4*1-4,6-7H;1-3,9H,4H2,(H,10,11);1,3-4H2,2H3;1-4H2;1H4;;/q;4*-1;;;;;;.
What are the key properties of tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(hydroxymethyl)pyridine-2-carboxylic acid;bis(iridium);2-isocyanatoethyl 2-methylprop-2-enoate;methane;5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]pyridine-2-carboxylic acid;oxolane?
tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(hydroxymethyl)pyridine-2-carboxylic acid;bis(iridium);2-isocyanatoethyl 2-methylprop-2-enoate;methane;5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]pyridine-2-carboxylic acid;oxolane has a molecular weight of 1849.85 g/mol, XLogP of 14.57, 17 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(hydroxymethyl)pyridine-2-carboxylic acid;bis(iridium);2-isocyanatoethyl 2-methylprop-2-enoate;methane;5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]pyridine-2-carboxylic acid;oxolane is sourced from PubChem (CID 159881297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).