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);bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;hexakis(iridium);tris(2-(5-methylpyrazol-2-id-3-yl)pyridine)

C130H87F29Ir6N24O5-12 — CID 161314931

IUPAC2-[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);bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;hexakis(iridium);tris(2-(5-methylpyrazol-2-id-3-yl)pyridine)
SMILESCOc1ccnc(-c2[c-]cc(F)cc2)c1.COc1ccnc(-c2[c-]cc(F)cc2F)c1.COc1ccnc(-c2[c-]cc(F)cc2F)c1.COc1ccnc(-c2[c-]cc(F)cc2F)c1.COc1ccnc(-c2[n-]nc(C(F)(F)F)c2C(F)(F)F)c1.Cc1cc(-c2ccccn2)[n-]n1.Cc1cc(-c2ccccn2)[n-]n1.Cc1cc(-c2ccccn2)[n-]n1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)c1C(F)(F)F.FC(F)(F)c1n[n-]c(-c2ccccn2)c1C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/3C12H8F2NO.2C12H8F2N.C12H9FNO.C11H6F6N3O.2C10H4F6N3.3C9H8N3.6Ir/c3*1-16-9-4-5-15-12(7-9)10-3-2-8(13)6-11(10)14;2*1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;1-15-11-6-7-14-12(8-11)9-2-4-10(13)5-3-9;1-21-5-2-3-18-6(4-5)8-7(10(12,13)14)9(20-19-8)11(15,16)17;2*11-9(12,13)6-7(5-3-1-2-4-17-5)18-19-8(6)10(14,15)16;3*1-7-6-9(12-11-7)8-4-2-3-5-10-8;;;;;;/h3*2,4-7H,1H3;2*2,4-7H,1H3;2,4-8H,1H3;2-4H,1H3;2*1-4H;3*2-6H,1H3;;;;;;/q12*-1;;;;;;
InChIKeyCXPMXOHIEJWVMC-UHFFFAOYSA-N
MW3769.53 g/mol
LogP31.11
Rot. Bonds17

About 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);bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;hexakis(iridium);tris(2-(5-methylpyrazol-2-id-3-yl)pyridine)

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);bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;hexakis(iridium);tris(2-(5-methylpyrazol-2-id-3-yl)pyridine) (PubChem CID 161314931) has the molecular formula C130H87F29Ir6N24O5-12 and a molecular weight of 3769.53 g/mol. Its IUPAC name is 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);bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;hexakis(iridium);tris(2-(5-methylpyrazol-2-id-3-yl)pyridine).

Molecular Properties

Compound Name2-[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);bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;hexakis(iridium);tris(2-(5-methylpyrazol-2-id-3-yl)pyridine)
PubChem CID161314931
Molecular FormulaC130H87F29Ir6N24O5-12
Molecular Weight3769.53 g/mol
Exact Mass3772.47
IUPAC Name2-[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);bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;hexakis(iridium);tris(2-(5-methylpyrazol-2-id-3-yl)pyridine)
SMILESCOc1ccnc(-c2[c-]cc(F)cc2)c1.COc1ccnc(-c2[c-]cc(F)cc2F)c1.COc1ccnc(-c2[c-]cc(F)cc2F)c1.COc1ccnc(-c2[c-]cc(F)cc2F)c1.COc1ccnc(-c2[n-]nc(C(F)(F)F)c2C(F)(F)F)c1.Cc1cc(-c2ccccn2)[n-]n1.Cc1cc(-c2ccccn2)[n-]n1.Cc1cc(-c2ccccn2)[n-]n1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)c1C(F)(F)F.FC(F)(F)c1n[n-]c(-c2ccccn2)c1C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/3C12H8F2NO.2C12H8F2N.C12H9FNO.C11H6F6N3O.2C10H4F6N3.3C9H8N3.6Ir/c3*1-16-9-4-5-15-12(7-9)10-3-2-8(13)6-11(10)14;2*1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;1-15-11-6-7-14-12(8-11)9-2-4-10(13)5-3-9;1-21-5-2-3-18-6(4-5)8-7(10(12,13)14)9(20-19-8)11(15,16)17;2*11-9(12,13)6-7(5-3-1-2-4-17-5)18-19-8(6)10(14,15)16;3*1-7-6-9(12-11-7)8-4-2-3-5-10-8;;;;;;/h3*2,4-7H,1H3;2*2,4-7H,1H3;2,4-8H,1H3;2-4H,1H3;2*1-4H;3*2-6H,1H3;;;;;;/q12*-1;;;;;;
InChIKeyCXPMXOHIEJWVMC-UHFFFAOYSA-N
XLogP31.11
TPSA362.77 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms194
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003769.53
LogP ≤ 531.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 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);bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;hexakis(iridium);tris(2-(5-methylpyrazol-2-id-3-yl)pyridine) with MolForge

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Related Compounds

2-[3,4-Bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium
CID 20807371
2-[3,4-Bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methoxypyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium
CID 20807372
2-[3,4-Bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium
CID 20807382
2-[2,4-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;4-methoxy-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 20807384
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;4-methoxy-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 59346201
2,6-Dipyridin-2-ylpyridine;4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+)
CID 140578644
[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 140687222
2,6-Bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+)
CID 140692180
2-(2,4-Difluorobenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+)
CID 140692225
3,6-Ditert-butyl-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]carbazole;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
CID 140700986
N,N-bis(4-pentylphenyl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridin-4-amine;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
CID 140700991
N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
CID 140701046

Frequently Asked Questions

What is the IUPAC name of 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);bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;hexakis(iridium);tris(2-(5-methylpyrazol-2-id-3-yl)pyridine)?
The IUPAC name of 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);bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;hexakis(iridium);tris(2-(5-methylpyrazol-2-id-3-yl)pyridine) (CID 161314931) is 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);bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;hexakis(iridium);tris(2-(5-methylpyrazol-2-id-3-yl)pyridine).
What is the SMILES notation for 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);bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;hexakis(iridium);tris(2-(5-methylpyrazol-2-id-3-yl)pyridine)?
The canonical SMILES for 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);bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;hexakis(iridium);tris(2-(5-methylpyrazol-2-id-3-yl)pyridine) is COc1ccnc(-c2[c-]cc(F)cc2)c1.COc1ccnc(-c2[c-]cc(F)cc2F)c1.COc1ccnc(-c2[c-]cc(F)cc2F)c1.COc1ccnc(-c2[c-]cc(F)cc2F)c1.COc1ccnc(-c2[n-]nc(C(F)(F)F)c2C(F)(F)F)c1.Cc1cc(-c2ccccn2)[n-]n1.Cc1cc(-c2ccccn2)[n-]n1.Cc1cc(-c2ccccn2)[n-]n1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)c1C(F)(F)F.FC(F)(F)c1n[n-]c(-c2ccccn2)c1C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 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);bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;hexakis(iridium);tris(2-(5-methylpyrazol-2-id-3-yl)pyridine)?
The InChIKey is CXPMXOHIEJWVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H8F2NO.2C12H8F2N.C12H9FNO.C11H6F6N3O.2C10H4F6N3.3C9H8N3.6Ir/c3*1-16-9-4-5-15-12(7-9)10-3-2-8(13)6-11(10)14;2*1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;1-15-11-6-7-14-12(8-11)9-2-4-10(13)5-3-9;1-21-5-2-3-18-6(4-5)8-7(10(12,13)14)9(20-19-8)11(15,16)17;2*11-9(12,13)6-7(5-3-1-2-4-17-5)18-19-8(6)10(14,15)16;3*1-7-6-9(12-11-7)8-4-2-3-5-10-8;;;;;;/h3*2,4-7H,1H3;2*2,4-7H,1H3;2,4-8H,1H3;2-4H,1H3;2*1-4H;3*2-6H,1H3;;;;;;/q12*-1;;;;;;.
What are the key properties of 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);bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;hexakis(iridium);tris(2-(5-methylpyrazol-2-id-3-yl)pyridine)?
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);bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;hexakis(iridium);tris(2-(5-methylpyrazol-2-id-3-yl)pyridine) has a molecular weight of 3769.53 g/mol, XLogP of 31.11, 17 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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);bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;hexakis(iridium);tris(2-(5-methylpyrazol-2-id-3-yl)pyridine) is sourced from PubChem (CID 161314931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).