4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium);methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate;dichloride

C98H62Cl2F14Ir2N8O8-6 — CID 160717367

IUPAC4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium);methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate;dichloride
SMILESCOC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(=O)OC)cc4)cn3)nc2)cc1.Cc1ccc(-c2[c-]cc(F)cc2F)nc1.Cc1ccc(-c2[c-]cc(F)cc2F)nc1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.O=C(O)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(=O)O)cc4)cn3)nc2)cc1.[Cl-].[Cl-].[Ir].[Ir]
InChIInChI=1S/C26H20N2O4.C24H16N2O4.2C12H5F5N.2C12H8F2N.2ClH.2Ir/c1-31-25(29)19-7-3-17(4-8-19)21-11-13-23(27-15-21)24-14-12-22(16-28-24)18-5-9-20(10-6-18)26(30)32-2;27-23(28)17-5-1-15(2-6-17)19-9-11-21(25-13-19)22-12-10-20(14-26-22)16-3-7-18(8-4-16)24(29)30;2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;2*1-8-2-5-12(15-7-8)10-4-3-9(13)6-11(10)14;;;;/h3-16H,1-2H3;1-14H,(H,27,28)(H,29,30);2*1-2,4-6H;2*2-3,5-7H,1H3;2*1H;;/q;;4*-1;;;;/p-2
InChIKeyAVVQQQPULRGIAG-UHFFFAOYSA-L
MW2200.93 g/mol
LogP17.89
Rot. Bonds14

About 4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium);methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate;dichloride

4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium);methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate;dichloride (PubChem CID 160717367) has the molecular formula C98H62Cl2F14Ir2N8O8-6 and a molecular weight of 2200.93 g/mol. Its IUPAC name is 4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium);methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate;dichloride.

Molecular Properties

Compound Name4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium);methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate;dichloride
PubChem CID160717367
Molecular FormulaC98H62Cl2F14Ir2N8O8-6
Molecular Weight2200.93 g/mol
Exact Mass2200.31
IUPAC Name4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium);methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate;dichloride
SMILESCOC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(=O)OC)cc4)cn3)nc2)cc1.Cc1ccc(-c2[c-]cc(F)cc2F)nc1.Cc1ccc(-c2[c-]cc(F)cc2F)nc1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.O=C(O)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(=O)O)cc4)cn3)nc2)cc1.[Cl-].[Cl-].[Ir].[Ir]
InChIInChI=1S/C26H20N2O4.C24H16N2O4.2C12H5F5N.2C12H8F2N.2ClH.2Ir/c1-31-25(29)19-7-3-17(4-8-19)21-11-13-23(27-15-21)24-14-12-22(16-28-24)18-5-9-20(10-6-18)26(30)32-2;27-23(28)17-5-1-15(2-6-17)19-9-11-21(25-13-19)22-12-10-20(14-26-22)16-3-7-18(8-4-16)24(29)30;2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;2*1-8-2-5-12(15-7-8)10-4-3-9(13)6-11(10)14;;;;/h3-16H,1-2H3;1-14H,(H,27,28)(H,29,30);2*1-2,4-6H;2*2-3,5-7H,1H3;2*1H;;/q;;4*-1;;;;/p-2
InChIKeyAVVQQQPULRGIAG-UHFFFAOYSA-L
XLogP17.89
TPSA230.32 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002200.93
LogP ≤ 517.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium);methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate;dichloride with MolForge

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Related Compounds

Tetraoxidanium;bis(4-[2-(4-carboxylatophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoate);bis(nickel(2+));bis(2-pyridin-2-ylpyridine)
CID 168354232
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;3,5-diphenyl-2-phenylpyrazine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;1-phenylisoquinoline;2-phenylpyridine;bis(pyridine-2-carboxylic acid)
CID 157109008
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;3,5-diphenyl-2-phenylpyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;1-phenylisoquinoline;2-phenylpyridine;bis(pyridine-2-carboxylic acid)
CID 157213762
2-(4-tert-butylbenzene-6-id-1-yl)pyridine;bis(2-(9,9-diethyl-3H-fluoren-3-id-2-yl)quinoline);heptakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);3-ethyl-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxy-3-methylpent-3-en-2-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;nonakis(iridium);2-phenylpyridine
CID 157287608
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
3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;hexakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxy-3-methylpent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium)
CID 157686881
Bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine);2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-propan-2-ylpyrazine;tetrakis(iridium);iridium(3+);5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tetrakis(pyrazol-1-ide);tris(pyridine-2-carboxylic acid)
CID 157696246
Tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-diphenylphosphaniumylethenyl(diphenyl)phosphanium;2-[4-fluoro-2-(4-fluorophenyl)benzene-6-id-1-yl]pyridine;bis(2,2,3,3,4,4,4-heptafluorobutanoate);4-hydroxypent-3-en-2-one;tris(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;osmium;4-phenyl-2-(4-phenyl-2-pyridinyl)pyridine;2-phenylpyridine;platinum;platinum(2+);bis(pyridine-2-carboxylic acid)
CID 157740792
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
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;2-(3,5-dimethylbenzene-6-id-1-yl)pyridine;2-diphenylphosphaniumylethenyl(diphenyl)phosphanium;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;bis(2,2,3,3,4,4,4-heptafluorobutanoate);iridium;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;osmium;4-phenyl-2-(4-phenyl-2-pyridinyl)pyridine;platinum;platinum(2+);pyridine-2-carboxylic acid
CID 157813285
2-(3,5-Dimethylbenzene-6-id-1-yl)pyridine;2-diphenylphosphaniumylethenyl(diphenyl)phosphanium;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;bis(2,2,3,3,4,4,4-heptafluorobutanoate);tris(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;osmium;bis(pentane-2,4-diol);2-(phenylmethyl)pyridine;4-phenyl-2-(4-phenyl-2-pyridinyl)pyridine;2-phenylpyridine;platinum(2+);pyridine-2-carboxylic acid;rhodium
CID 157939952
Bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine);2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;pentakis(iridium);bis(pentane-2,4-diol);tris(pyridine-2-carboxylic acid);bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine)
CID 158065586

Frequently Asked Questions

What is the IUPAC name of 4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium);methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate;dichloride?
The IUPAC name of 4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium);methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate;dichloride (CID 160717367) is 4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium);methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate;dichloride.
What is the SMILES notation for 4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium);methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate;dichloride?
The canonical SMILES for 4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium);methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate;dichloride is COC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(=O)OC)cc4)cn3)nc2)cc1.Cc1ccc(-c2[c-]cc(F)cc2F)nc1.Cc1ccc(-c2[c-]cc(F)cc2F)nc1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.O=C(O)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(=O)O)cc4)cn3)nc2)cc1.[Cl-].[Cl-].[Ir].[Ir].
What is the InChIKey of 4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium);methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate;dichloride?
The InChIKey is AVVQQQPULRGIAG-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H20N2O4.C24H16N2O4.2C12H5F5N.2C12H8F2N.2ClH.2Ir/c1-31-25(29)19-7-3-17(4-8-19)21-11-13-23(27-15-21)24-14-12-22(16-28-24)18-5-9-20(10-6-18)26(30)32-2;27-23(28)17-5-1-15(2-6-17)19-9-11-21(25-13-19)22-12-10-20(14-26-22)16-3-7-18(8-4-16)24(29)30;2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;2*1-8-2-5-12(15-7-8)10-4-3-9(13)6-11(10)14;;;;/h3-16H,1-2H3;1-14H,(H,27,28)(H,29,30);2*1-2,4-6H;2*2-3,5-7H,1H3;2*1H;;/q;;4*-1;;;;/p-2.
What are the key properties of 4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium);methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate;dichloride?
4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium);methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate;dichloride has a molecular weight of 2200.93 g/mol, XLogP of 17.89, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium);methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate;dichloride is sourced from PubChem (CID 160717367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).