2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-[4,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-(3,4-difluoropyrrol-1-id-2-yl)pyridine;2-imidazol-3-id-4-ylpyridine;pentakis(iridium);2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine

C108H66F27Ir5N17O5-10 — CID 159583891

IUPAC2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-[4,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-(3,4-difluoropyrrol-1-id-2-yl)pyridine;2-imidazol-3-id-4-ylpyridine;pentakis(iridium);2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine
SMILESCOc1ccnc(-c2[c-]cc(F)cc2F)c1.COc1ccnc(-c2[c-]cc(F)cc2F)c1.COc1ccnc(-c2[c-]cc(F)cc2F)c1.COc1ccnc(-c2[c-]cc(F)cc2F)c1.COc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1c[n-]c(-c2ccccn2)c1C(F)(F)F.FC(F)(F)c1cc(-c2ccccn2)[n-]c1C(F)(F)F.FC(F)(F)c1ncc(-c2ccccn2)[n-]1.Fc1c[n-]c(-c2ccccn2)c1F.[Ir].[Ir].[Ir].[Ir].[Ir].c1ccc(-c2cnc[n-]2)nc1
InChIInChI=1S/5C12H8F2NO.2C11H5F6N2.C9H5F3N3.C9H5F2N2.C8H6N3.5Ir/c5*1-16-9-4-5-15-12(7-9)10-3-2-8(13)6-11(10)14;12-10(13,14)6-5-19-9(8(6)11(15,16)17)7-3-1-2-4-18-7;12-10(13,14)6-5-8(7-3-1-2-4-18-7)19-9(6)11(15,16)17;10-9(11,12)8-14-5-7(15-8)6-3-1-2-4-13-6;10-6-5-13-9(8(6)11)7-3-1-2-4-12-7;1-2-4-10-7(3-1)8-5-9-6-11-8;;;;;/h5*2,4-7H,1H3;2*1-5H;1-5H;1-5H;1-6H;;;;;/q10*-1;;;;;
InChIKeyNKUJMUOSOWWHPD-UHFFFAOYSA-N
MW3155.86 g/mol
LogP26.86
Rot. Bonds15

About 2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-[4,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-(3,4-difluoropyrrol-1-id-2-yl)pyridine;2-imidazol-3-id-4-ylpyridine;pentakis(iridium);2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine

2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-[4,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-(3,4-difluoropyrrol-1-id-2-yl)pyridine;2-imidazol-3-id-4-ylpyridine;pentakis(iridium);2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine (PubChem CID 159583891) has the molecular formula C108H66F27Ir5N17O5-10 and a molecular weight of 3155.86 g/mol. Its IUPAC name is 2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-[4,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-(3,4-difluoropyrrol-1-id-2-yl)pyridine;2-imidazol-3-id-4-ylpyridine;pentakis(iridium);2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine.

Molecular Properties

Compound Name2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-[4,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-(3,4-difluoropyrrol-1-id-2-yl)pyridine;2-imidazol-3-id-4-ylpyridine;pentakis(iridium);2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine
PubChem CID159583891
Molecular FormulaC108H66F27Ir5N17O5-10
Molecular Weight3155.86 g/mol
Exact Mass3158.32
IUPAC Name2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-[4,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-(3,4-difluoropyrrol-1-id-2-yl)pyridine;2-imidazol-3-id-4-ylpyridine;pentakis(iridium);2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine
SMILESCOc1ccnc(-c2[c-]cc(F)cc2F)c1.COc1ccnc(-c2[c-]cc(F)cc2F)c1.COc1ccnc(-c2[c-]cc(F)cc2F)c1.COc1ccnc(-c2[c-]cc(F)cc2F)c1.COc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1c[n-]c(-c2ccccn2)c1C(F)(F)F.FC(F)(F)c1cc(-c2ccccn2)[n-]c1C(F)(F)F.FC(F)(F)c1ncc(-c2ccccn2)[n-]1.Fc1c[n-]c(-c2ccccn2)c1F.[Ir].[Ir].[Ir].[Ir].[Ir].c1ccc(-c2cnc[n-]2)nc1
InChIInChI=1S/5C12H8F2NO.2C11H5F6N2.C9H5F3N3.C9H5F2N2.C8H6N3.5Ir/c5*1-16-9-4-5-15-12(7-9)10-3-2-8(13)6-11(10)14;12-10(13,14)6-5-19-9(8(6)11(15,16)17)7-3-1-2-4-18-7;12-10(13,14)6-5-8(7-3-1-2-4-18-7)19-9(6)11(15,16)17;10-9(11,12)8-14-5-7(15-8)6-3-1-2-4-13-6;10-6-5-13-9(8(6)11)7-3-1-2-4-12-7;1-2-4-10-7(3-1)8-5-9-6-11-8;;;;;/h5*2,4-7H,1H3;2*1-5H;1-5H;1-5H;1-6H;;;;;/q10*-1;;;;;
InChIKeyNKUJMUOSOWWHPD-UHFFFAOYSA-N
XLogP26.86
TPSA271.33 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003155.86
LogP ≤ 526.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-[4,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-(3,4-difluoropyrrol-1-id-2-yl)pyridine;2-imidazol-3-id-4-ylpyridine;pentakis(iridium);2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine with MolForge

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Related Compounds

2-(2,4-Difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine
CID 20807375
N,N-bis(4-pentylphenyl)-2-[4-(trifluoromethyl)imidazol-1-id-2-yl]pyridin-4-amine;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
CID 140701119
(6S)-1-[2-(difluoromethoxy)-6-[[1-[2-(difluoromethoxy)-3-pyridinyl]-6-methyl-7-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]methyl]-3-pyridinyl]-3,6-dimethyl-7-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine
CID 153629409
2-[4,5-Bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-imidazol-3-id-4-ylpyridine;hexakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-phenylpyridine;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide;2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine;2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine
CID 157239353
2-(2,4-Difluorobenzene-6-id-1-yl)-4-methoxypyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(5-fluoro-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;pentakis(iridium);4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;bis(2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine);2-[5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]pyridine
CID 157252383
2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);hexakis(1-(3-methoxybenzene-6-id-1-yl)-3-(3-methoxyphenyl)-4,5-diphenyl-2H-imidazol-3-ium-2-ide);2-pyrazol-2-id-3-ylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 157291966
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)pyridine;hexakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-phenylpyridine;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide;tris(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 157307983
bis(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine);bis(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine);1-[2,6-difluoro-3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-2,2,2-trifluoroethanone;pentakis(iridium);bis(4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);tris(4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)
CID 157374814
bis(N,N-bis(4-tert-butylphenyl)-4-[2-[4-methyl-2-(trifluoromethyl)benzene-6-id-1-yl]pyrimidin-4-yl]aniline);N,N-bis(4-tert-butylphenyl)-4-[2-[4-methyl-2-(trifluoromethyl)benzene-6-id-1-yl]pyrimidin-5-yl]aniline;tris([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);bis([(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);2-[4-methyl-2-(trifluoromethyl)benzene-6-id-1-yl]-N,N-bis(4-pentylphenyl)pyrimidin-4-amine;2-[4-methyl-2-(trifluoromethyl)benzene-6-id-1-yl]-N,N-bis(4-pentylphenyl)pyrimidin-5-amine;pentakis(ruthenium(2+));pentaisothiocyanate
CID 157461873
2-[3,4-Bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-[4-fluoro-5-(trifluoromethyl)pyrazol-2-id-3-yl]pyridine;hexakis(iridium);2-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)pyridine;2-(2,3,4-trifluorobenzene-6-id-1-yl)pyridine;tetrakis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 157608910
2-[3,4-Bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methoxypyridine;bis(2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-(4,5-difluoropyrazol-2-id-3-yl)pyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine);pentakis(iridium);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazine
CID 157713845
2-[4,5-bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;bis(2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tris(2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine);tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-(4,5-difluoropyrazol-2-id-3-yl)pyridine;hexakis(iridium);pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 157762933

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-[4,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-(3,4-difluoropyrrol-1-id-2-yl)pyridine;2-imidazol-3-id-4-ylpyridine;pentakis(iridium);2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine?
The IUPAC name of 2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-[4,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-(3,4-difluoropyrrol-1-id-2-yl)pyridine;2-imidazol-3-id-4-ylpyridine;pentakis(iridium);2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine (CID 159583891) is 2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-[4,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-(3,4-difluoropyrrol-1-id-2-yl)pyridine;2-imidazol-3-id-4-ylpyridine;pentakis(iridium);2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine.
What is the SMILES notation for 2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-[4,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-(3,4-difluoropyrrol-1-id-2-yl)pyridine;2-imidazol-3-id-4-ylpyridine;pentakis(iridium);2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine?
The canonical SMILES for 2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-[4,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-(3,4-difluoropyrrol-1-id-2-yl)pyridine;2-imidazol-3-id-4-ylpyridine;pentakis(iridium);2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine is COc1ccnc(-c2[c-]cc(F)cc2F)c1.COc1ccnc(-c2[c-]cc(F)cc2F)c1.COc1ccnc(-c2[c-]cc(F)cc2F)c1.COc1ccnc(-c2[c-]cc(F)cc2F)c1.COc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1c[n-]c(-c2ccccn2)c1C(F)(F)F.FC(F)(F)c1cc(-c2ccccn2)[n-]c1C(F)(F)F.FC(F)(F)c1ncc(-c2ccccn2)[n-]1.Fc1c[n-]c(-c2ccccn2)c1F.[Ir].[Ir].[Ir].[Ir].[Ir].c1ccc(-c2cnc[n-]2)nc1.
What is the InChIKey of 2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-[4,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-(3,4-difluoropyrrol-1-id-2-yl)pyridine;2-imidazol-3-id-4-ylpyridine;pentakis(iridium);2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine?
The InChIKey is NKUJMUOSOWWHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/5C12H8F2NO.2C11H5F6N2.C9H5F3N3.C9H5F2N2.C8H6N3.5Ir/c5*1-16-9-4-5-15-12(7-9)10-3-2-8(13)6-11(10)14;12-10(13,14)6-5-19-9(8(6)11(15,16)17)7-3-1-2-4-18-7;12-10(13,14)6-5-8(7-3-1-2-4-18-7)19-9(6)11(15,16)17;10-9(11,12)8-14-5-7(15-8)6-3-1-2-4-13-6;10-6-5-13-9(8(6)11)7-3-1-2-4-12-7;1-2-4-10-7(3-1)8-5-9-6-11-8;;;;;/h5*2,4-7H,1H3;2*1-5H;1-5H;1-5H;1-6H;;;;;/q10*-1;;;;;.
What are the key properties of 2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-[4,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-(3,4-difluoropyrrol-1-id-2-yl)pyridine;2-imidazol-3-id-4-ylpyridine;pentakis(iridium);2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine?
2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-[4,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-(3,4-difluoropyrrol-1-id-2-yl)pyridine;2-imidazol-3-id-4-ylpyridine;pentakis(iridium);2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine has a molecular weight of 3155.86 g/mol, XLogP of 26.86, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-[4,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-(3,4-difluoropyrrol-1-id-2-yl)pyridine;2-imidazol-3-id-4-ylpyridine;pentakis(iridium);2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine is sourced from PubChem (CID 159583891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).