bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C78H53F10Ir5N11O4-6 — CID 158678687

IUPACbis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCc1c[c-]c(-c2ccccn2)cc1.Cc1cc(-c2ccccn2)[c-]c(C(F)(F)F)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C13H9F3N.C12H10N.2C11H6F2N.C11H8N.C8H4F3N4.2C6H5NO2.5Ir/c1-9-6-10(12-4-2-3-5-17-12)8-11(7-9)13(14,15)16;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;2*8-6(9)5-3-1-2-4-7-5;;;;;/h2-7H,1H3;2-7,9H,1H3;2*1-4,6-7H;1-6,8-9H;1-4H;2*1-4H,(H,8,9);;;;;/q6*-1;;;;;;;
InChIKeyIAFDDLDMYCJKSG-UHFFFAOYSA-N
MW2359.42 g/mol
LogP18.00
Rot. Bonds8

About bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 158678687) has the molecular formula C78H53F10Ir5N11O4-6 and a molecular weight of 2359.42 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

Compound Namebis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
PubChem CID158678687
Molecular FormulaC78H53F10Ir5N11O4-6
Molecular Weight2359.42 g/mol
Exact Mass2362.23
IUPAC Namebis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCc1c[c-]c(-c2ccccn2)cc1.Cc1cc(-c2ccccn2)[c-]c(C(F)(F)F)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C13H9F3N.C12H10N.2C11H6F2N.C11H8N.C8H4F3N4.2C6H5NO2.5Ir/c1-9-6-10(12-4-2-3-5-17-12)8-11(7-9)13(14,15)16;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;2*8-6(9)5-3-1-2-4-7-5;;;;;/h2-7H,1H3;2-7,9H,1H3;2*1-4,6-7H;1-6,8-9H;1-4H;2*1-4H,(H,8,9);;;;;/q6*-1;;;;;;;
InChIKeyIAFDDLDMYCJKSG-UHFFFAOYSA-N
XLogP18.00
TPSA217.60 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002359.42
LogP ≤ 518.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine with MolForge

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Related Compounds

Iridium;pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 20807262
3-(1,1-Difluoropropyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426401
4-Cyclohexyl-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426414
Iridium;4-phenyl-3-phenyl-5-(1,1,2,2-tetrafluoropropyl)-1,2,4-triazole;pyridine-2-carboxylic acid
CID 58426433
3-(1,1-Difluoropentyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426445
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Hexadecafluorononyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426446
3-(1,1-Difluoroethyl)-4-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426459
3-(1,1-Difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426463
2-(4,5-Diphenylimidazol-3-id-2-yl)pyridine;2-(4-methylimidazol-1-id-2-yl)pyridine;3-methyl-5-pyrazol-1-ylpyrazol-1-ide;pyridine-2-carboxylic acid;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide;2-pyridin-2-ylpropan-2-ol;ZINC
CID 157093036
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3,5-diphenyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 157230279
2-[3,4-Bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2-fluoroimidazol-3-id-4-yl)pyridine;2-(3-fluoropyrazol-1-id-5-yl)pyridine;2-(5-fluoropyrrol-1-id-2-yl)pyridine;pentakis(iridium);pentakis(pyridine-2-carboxylic acid);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 157335050
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);1-methylpyridin-1-ium-2-carboxylic acid;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 157427767

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 158678687) is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.
What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is Cc1c[c-]c(-c2ccccn2)cc1.Cc1cc(-c2ccccn2)[c-]c(C(F)(F)F)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The InChIKey is IAFDDLDMYCJKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N.C12H10N.2C11H6F2N.C11H8N.C8H4F3N4.2C6H5NO2.5Ir/c1-9-6-10(12-4-2-3-5-17-12)8-11(7-9)13(14,15)16;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;2*8-6(9)5-3-1-2-4-7-5;;;;;/h2-7H,1H3;2-7,9H,1H3;2*1-4,6-7H;1-6,8-9H;1-4H;2*1-4H,(H,8,9);;;;;/q6*-1;;;;;;;.
What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 2359.42 g/mol, XLogP of 18.00, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 158678687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).