tris(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);pentakis(iridium);1-(3-methylbenzene-6-id-1-yl)pyrazole;1-phenylpyrazole;4-phenyl-2-pyrazol-2-id-3-ylpyridine;2-pyrazol-2-id-3-ylpyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)

C95H62F15Ir5N25-10 — CID 161136398

IUPACtris(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);pentakis(iridium);1-(3-methylbenzene-6-id-1-yl)pyrazole;1-phenylpyrazole;4-phenyl-2-pyrazol-2-id-3-ylpyridine;2-pyrazol-2-id-3-ylpyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
SMILESCc1cc[c-]c(-n2cccn2)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1c[c-]c(-n2cccn2)c(F)c1.Fc1c[c-]c(-n2cccn2)c(F)c1.Fc1c[c-]c(-n2cccn2)c(F)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-n1cccn1.c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2ccnc(-c3ccn[n-]3)c2)cc1
InChIInChI=1S/C14H10N3.C10H9N2.3C9H5F3N3.3C9H5F2N2.C9H7N2.C8H6N3.5Ir/c1-2-4-11(5-3-1)12-6-8-15-14(10-12)13-7-9-16-17-13;1-9-4-2-5-10(8-9)12-7-3-6-11-12;3*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;3*10-7-2-3-9(8(11)6-7)13-5-1-4-12-13;1-2-5-9(6-3-1)11-8-4-7-10-11;1-2-5-9-7(3-1)8-4-6-10-11-8;;;;;/h1-10H;2-4,6-8H,1H3;3*1-5H;3*1-2,4-6H;1-5,7-8H;1-6H;;;;;/q10*-1;;;;;
InChIKeyZTYSLXFMVXYORH-UHFFFAOYSA-N
MW2799.77 g/mol
LogP19.72
Rot. Bonds11

About tris(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);pentakis(iridium);1-(3-methylbenzene-6-id-1-yl)pyrazole;1-phenylpyrazole;4-phenyl-2-pyrazol-2-id-3-ylpyridine;2-pyrazol-2-id-3-ylpyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)

tris(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);pentakis(iridium);1-(3-methylbenzene-6-id-1-yl)pyrazole;1-phenylpyrazole;4-phenyl-2-pyrazol-2-id-3-ylpyridine;2-pyrazol-2-id-3-ylpyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) (PubChem CID 161136398) has the molecular formula C95H62F15Ir5N25-10 and a molecular weight of 2799.77 g/mol. Its IUPAC name is tris(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);pentakis(iridium);1-(3-methylbenzene-6-id-1-yl)pyrazole;1-phenylpyrazole;4-phenyl-2-pyrazol-2-id-3-ylpyridine;2-pyrazol-2-id-3-ylpyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine).

Molecular Properties

Compound Nametris(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);pentakis(iridium);1-(3-methylbenzene-6-id-1-yl)pyrazole;1-phenylpyrazole;4-phenyl-2-pyrazol-2-id-3-ylpyridine;2-pyrazol-2-id-3-ylpyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
PubChem CID161136398
Molecular FormulaC95H62F15Ir5N25-10
Molecular Weight2799.77 g/mol
Exact Mass2802.36
IUPAC Nametris(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);pentakis(iridium);1-(3-methylbenzene-6-id-1-yl)pyrazole;1-phenylpyrazole;4-phenyl-2-pyrazol-2-id-3-ylpyridine;2-pyrazol-2-id-3-ylpyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
SMILESCc1cc[c-]c(-n2cccn2)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1c[c-]c(-n2cccn2)c(F)c1.Fc1c[c-]c(-n2cccn2)c(F)c1.Fc1c[c-]c(-n2cccn2)c(F)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-n1cccn1.c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2ccnc(-c3ccn[n-]3)c2)cc1
InChIInChI=1S/C14H10N3.C10H9N2.3C9H5F3N3.3C9H5F2N2.C9H7N2.C8H6N3.5Ir/c1-2-4-11(5-3-1)12-6-8-15-14(10-12)13-7-9-16-17-13;1-9-4-2-5-10(8-9)12-7-3-6-11-12;3*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;3*10-7-2-3-9(8(11)6-7)13-5-1-4-12-13;1-2-5-9(6-3-1)11-8-4-7-10-11;1-2-5-9-7(3-1)8-4-6-10-11-8;;;;;/h1-10H;2-4,6-8H,1H3;3*1-5H;3*1-2,4-6H;1-5,7-8H;1-6H;;;;;/q10*-1;;;;;
InChIKeyZTYSLXFMVXYORH-UHFFFAOYSA-N
XLogP19.72
TPSA288.50 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002799.77
LogP ≤ 519.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze tris(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);pentakis(iridium);1-(3-methylbenzene-6-id-1-yl)pyrazole;1-phenylpyrazole;4-phenyl-2-pyrazol-2-id-3-ylpyridine;2-pyrazol-2-id-3-ylpyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) with MolForge

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Related Compounds

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Ru(II)(bpy)2(Mebpy-cyclam-Fe(III)-Cl2)
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Ru(II)(bpy)2(Mebpy-cyclam-Co(III)-Cl2)
CID 16683893
Bis{mu~2~-3-[3-(2-pyridyl)pyrazol-1-ylmethyl]pyridine-kappa^3^N^1^:N^2^,N^3^}disilver(I) bis(trifluoromethanesulfonate)
CID 139060498
[mu-1,2-Bis(4-pyridyl)ethane-kappa^2^N:N']bis[(4'-phenyl-2,2':6',2''-terpyridine-kappa^3^N,N',N'')silver(I)] bis(trifluoromethanesulfonate)
CID 139080008
3,5-Dimethylpyrazol-1-ide;bis(platinum(2+));propan-2-one;bis(2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);hexafluorophosphate;hydrate
CID 139131683
3,5-Ditert-butylpyrazol-1-ide;hexane;bis(platinum(2+));2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-pyridin-2-yl-6-[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;trifluoromethanesulfonate;hydrate
CID 139131684
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Bis(platinum(2+));propan-2-one;bis(pyrazol-1-ide);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
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Hexacopper;hexakis(pyrazol-1-ide);tetrakis(pyridine);4-pyridin-4-ylpyridine;tetrakis(trifluoromethanesulfonate);dihydroxide
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Frequently Asked Questions

What is the IUPAC name of tris(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);pentakis(iridium);1-(3-methylbenzene-6-id-1-yl)pyrazole;1-phenylpyrazole;4-phenyl-2-pyrazol-2-id-3-ylpyridine;2-pyrazol-2-id-3-ylpyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?
The IUPAC name of tris(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);pentakis(iridium);1-(3-methylbenzene-6-id-1-yl)pyrazole;1-phenylpyrazole;4-phenyl-2-pyrazol-2-id-3-ylpyridine;2-pyrazol-2-id-3-ylpyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) (CID 161136398) is tris(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);pentakis(iridium);1-(3-methylbenzene-6-id-1-yl)pyrazole;1-phenylpyrazole;4-phenyl-2-pyrazol-2-id-3-ylpyridine;2-pyrazol-2-id-3-ylpyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine).
What is the SMILES notation for tris(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);pentakis(iridium);1-(3-methylbenzene-6-id-1-yl)pyrazole;1-phenylpyrazole;4-phenyl-2-pyrazol-2-id-3-ylpyridine;2-pyrazol-2-id-3-ylpyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?
The canonical SMILES for tris(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);pentakis(iridium);1-(3-methylbenzene-6-id-1-yl)pyrazole;1-phenylpyrazole;4-phenyl-2-pyrazol-2-id-3-ylpyridine;2-pyrazol-2-id-3-ylpyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) is Cc1cc[c-]c(-n2cccn2)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1c[c-]c(-n2cccn2)c(F)c1.Fc1c[c-]c(-n2cccn2)c(F)c1.Fc1c[c-]c(-n2cccn2)c(F)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-n1cccn1.c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2ccnc(-c3ccn[n-]3)c2)cc1.
What is the InChIKey of tris(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);pentakis(iridium);1-(3-methylbenzene-6-id-1-yl)pyrazole;1-phenylpyrazole;4-phenyl-2-pyrazol-2-id-3-ylpyridine;2-pyrazol-2-id-3-ylpyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?
The InChIKey is ZTYSLXFMVXYORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N3.C10H9N2.3C9H5F3N3.3C9H5F2N2.C9H7N2.C8H6N3.5Ir/c1-2-4-11(5-3-1)12-6-8-15-14(10-12)13-7-9-16-17-13;1-9-4-2-5-10(8-9)12-7-3-6-11-12;3*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;3*10-7-2-3-9(8(11)6-7)13-5-1-4-12-13;1-2-5-9(6-3-1)11-8-4-7-10-11;1-2-5-9-7(3-1)8-4-6-10-11-8;;;;;/h1-10H;2-4,6-8H,1H3;3*1-5H;3*1-2,4-6H;1-5,7-8H;1-6H;;;;;/q10*-1;;;;;.
What are the key properties of tris(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);pentakis(iridium);1-(3-methylbenzene-6-id-1-yl)pyrazole;1-phenylpyrazole;4-phenyl-2-pyrazol-2-id-3-ylpyridine;2-pyrazol-2-id-3-ylpyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?
tris(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);pentakis(iridium);1-(3-methylbenzene-6-id-1-yl)pyrazole;1-phenylpyrazole;4-phenyl-2-pyrazol-2-id-3-ylpyridine;2-pyrazol-2-id-3-ylpyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) has a molecular weight of 2799.77 g/mol, XLogP of 19.72, 11 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);pentakis(iridium);1-(3-methylbenzene-6-id-1-yl)pyrazole;1-phenylpyrazole;4-phenyl-2-pyrazol-2-id-3-ylpyridine;2-pyrazol-2-id-3-ylpyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) is sourced from PubChem (CID 161136398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).