2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);pentakis(iridium);4-methoxy-2-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)pyridine;2-(5-methylpyrazol-2-id-3-yl)pyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)

C106H65F27Ir5N20O-10 — CID 159197434

IUPAC2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);pentakis(iridium);4-methoxy-2-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)pyridine;2-(5-methylpyrazol-2-id-3-yl)pyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
SMILESCOc1ccnc(-c2[c-]c(F)c(F)c(F)c2F)c1.Cc1cc(-c2ccccn2)[n-]n1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1n[n-]c(-c2ccccn2)c1C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C12H6F4NO.4C12H8F2N.C10H4F6N3.3C9H5F3N3.C9H8N3.5Ir/c1-18-6-2-3-17-9(4-6)7-5-8(13)11(15)12(16)10(7)14;4*1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;11-9(12,13)6-7(5-3-1-2-4-17-5)18-19-8(6)10(14,15)16;3*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-7-6-9(12-11-7)8-4-2-3-5-10-8;;;;;/h2-4H,1H3;4*2,4-7H,1H3;1-4H;3*1-5H;2-6H,1H3;;;;;/q10*-1;;;;;
InChIKeyWQVBNMGFPOQLPR-UHFFFAOYSA-N
MW3108.86 g/mol
LogP26.55
Rot. Bonds11

About 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);pentakis(iridium);4-methoxy-2-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)pyridine;2-(5-methylpyrazol-2-id-3-yl)pyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)

2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);pentakis(iridium);4-methoxy-2-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)pyridine;2-(5-methylpyrazol-2-id-3-yl)pyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) (PubChem CID 159197434) has the molecular formula C106H65F27Ir5N20O-10 and a molecular weight of 3108.86 g/mol. Its IUPAC name is 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);pentakis(iridium);4-methoxy-2-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)pyridine;2-(5-methylpyrazol-2-id-3-yl)pyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine).

Molecular Properties

Compound Name2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);pentakis(iridium);4-methoxy-2-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)pyridine;2-(5-methylpyrazol-2-id-3-yl)pyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
PubChem CID159197434
Molecular FormulaC106H65F27Ir5N20O-10
Molecular Weight3108.86 g/mol
Exact Mass3111.34
IUPAC Name2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);pentakis(iridium);4-methoxy-2-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)pyridine;2-(5-methylpyrazol-2-id-3-yl)pyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
SMILESCOc1ccnc(-c2[c-]c(F)c(F)c(F)c2F)c1.Cc1cc(-c2ccccn2)[n-]n1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1n[n-]c(-c2ccccn2)c1C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C12H6F4NO.4C12H8F2N.C10H4F6N3.3C9H5F3N3.C9H8N3.5Ir/c1-18-6-2-3-17-9(4-6)7-5-8(13)11(15)12(16)10(7)14;4*1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;11-9(12,13)6-7(5-3-1-2-4-17-5)18-19-8(6)10(14,15)16;3*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-7-6-9(12-11-7)8-4-2-3-5-10-8;;;;;/h2-4H,1H3;4*2,4-7H,1H3;1-4H;3*1-5H;2-6H,1H3;;;;;/q10*-1;;;;;
InChIKeyWQVBNMGFPOQLPR-UHFFFAOYSA-N
XLogP26.55
TPSA273.08 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003108.86
LogP ≤ 526.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);pentakis(iridium);4-methoxy-2-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)pyridine;2-(5-methylpyrazol-2-id-3-yl)pyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) with MolForge

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Related Compounds

Iridium;4-methoxy-2-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 20807359
2-(2,4-Difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 20807370
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-(4-Fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 20807381
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-[2,3-Bis(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium
CID 59656771
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
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]pyridine;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);pentakis(iridium);4-methoxy-2-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)pyridine;2-(5-methylpyrazol-2-id-3-yl)pyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?
The IUPAC name of 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);pentakis(iridium);4-methoxy-2-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)pyridine;2-(5-methylpyrazol-2-id-3-yl)pyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) (CID 159197434) is 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);pentakis(iridium);4-methoxy-2-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)pyridine;2-(5-methylpyrazol-2-id-3-yl)pyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine).
What is the SMILES notation for 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);pentakis(iridium);4-methoxy-2-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)pyridine;2-(5-methylpyrazol-2-id-3-yl)pyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?
The canonical SMILES for 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);pentakis(iridium);4-methoxy-2-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)pyridine;2-(5-methylpyrazol-2-id-3-yl)pyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) is COc1ccnc(-c2[c-]c(F)c(F)c(F)c2F)c1.Cc1cc(-c2ccccn2)[n-]n1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1n[n-]c(-c2ccccn2)c1C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);pentakis(iridium);4-methoxy-2-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)pyridine;2-(5-methylpyrazol-2-id-3-yl)pyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?
The InChIKey is WQVBNMGFPOQLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F4NO.4C12H8F2N.C10H4F6N3.3C9H5F3N3.C9H8N3.5Ir/c1-18-6-2-3-17-9(4-6)7-5-8(13)11(15)12(16)10(7)14;4*1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;11-9(12,13)6-7(5-3-1-2-4-17-5)18-19-8(6)10(14,15)16;3*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-7-6-9(12-11-7)8-4-2-3-5-10-8;;;;;/h2-4H,1H3;4*2,4-7H,1H3;1-4H;3*1-5H;2-6H,1H3;;;;;/q10*-1;;;;;.
What are the key properties of 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);pentakis(iridium);4-methoxy-2-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)pyridine;2-(5-methylpyrazol-2-id-3-yl)pyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?
2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);pentakis(iridium);4-methoxy-2-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)pyridine;2-(5-methylpyrazol-2-id-3-yl)pyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) has a molecular weight of 3108.86 g/mol, XLogP of 26.55, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);pentakis(iridium);4-methoxy-2-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)pyridine;2-(5-methylpyrazol-2-id-3-yl)pyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) is sourced from PubChem (CID 159197434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).