bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));tetrakis(iridium);tetrakis(2-phenylpyridine);tetrakis(2-pyridin-2-ylbenzimidazol-1-ide)

C102H66Cu2F12Ir4N20-8 — CID 59010562

IUPACbis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));tetrakis(iridium);tetrakis(2-phenylpyridine);tetrakis(2-pyridin-2-ylbenzimidazol-1-ide)
SMILESFC(F)(F)c1cc(C(F)(F)F)[n-]n1.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.[Cu+].[Cu+].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2nc3ccccc3[n-]2)nc1.c1ccc(-c2nc3ccccc3[n-]2)nc1.c1ccc(-c2nc3ccccc3[n-]2)nc1.c1ccc(-c2nc3ccccc3[n-]2)nc1
InChIInChI=1S/4C12H8N3.4C11H8N.2C5HF6N2.2Cu.4Ir/c4*1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*6-4(7,8)2-1-3(13-12-2)5(9,10)11;;;;;;/h4*1-8H;4*1-6,8-9H;2*1H;;;;;;/q10*-1;2*+1;;;;
InChIKeyKARIDHXHIBXNCO-UHFFFAOYSA-N
MW2695.73 g/mol
LogP23.35
Rot. Bonds8

About bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));tetrakis(iridium);tetrakis(2-phenylpyridine);tetrakis(2-pyridin-2-ylbenzimidazol-1-ide)

bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));tetrakis(iridium);tetrakis(2-phenylpyridine);tetrakis(2-pyridin-2-ylbenzimidazol-1-ide) (PubChem CID 59010562) has the molecular formula C102H66Cu2F12Ir4N20-8 and a molecular weight of 2695.73 g/mol. Its IUPAC name is bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));tetrakis(iridium);tetrakis(2-phenylpyridine);tetrakis(2-pyridin-2-ylbenzimidazol-1-ide).

Molecular Properties

Compound Namebis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));tetrakis(iridium);tetrakis(2-phenylpyridine);tetrakis(2-pyridin-2-ylbenzimidazol-1-ide)
PubChem CID59010562
Molecular FormulaC102H66Cu2F12Ir4N20-8
Molecular Weight2695.73 g/mol
Exact Mass2696.27
IUPAC Namebis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));tetrakis(iridium);tetrakis(2-phenylpyridine);tetrakis(2-pyridin-2-ylbenzimidazol-1-ide)
SMILESFC(F)(F)c1cc(C(F)(F)F)[n-]n1.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.[Cu+].[Cu+].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2nc3ccccc3[n-]2)nc1.c1ccc(-c2nc3ccccc3[n-]2)nc1.c1ccc(-c2nc3ccccc3[n-]2)nc1.c1ccc(-c2nc3ccccc3[n-]2)nc1
InChIInChI=1S/4C12H8N3.4C11H8N.2C5HF6N2.2Cu.4Ir/c4*1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*6-4(7,8)2-1-3(13-12-2)5(9,10)11;;;;;;/h4*1-8H;4*1-6,8-9H;2*1H;;;;;;/q10*-1;2*+1;;;;
InChIKeyKARIDHXHIBXNCO-UHFFFAOYSA-N
XLogP23.35
TPSA265.06 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002695.73
LogP ≤ 523.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

Bis(2-[4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(2-[4-[4-(1,1,2,2,3,3-hexafluoropropyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(iron(3+));tetraisothiocyanate
CID 139142845
Tetrakis(dimethyl(phenyl)phosphanium);bis(osmium(2+));bis(2-pyridin-2-ylpyridine);3-(trifluoromethyl)-5-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-1,4-diaza-2-azanidacyclopenta-3,5-diene;3-(trifluoromethyl)-5-[5-(trifluoromethyl)-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl]-1,4-diaza-2-azanidacyclopenta-3,5-diene
CID 168338209
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide
CID 57668487
1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-3-methyl-2H-benzimidazol-1-ium-2-ide;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 58567864
Bis(3-(4-fluorobenzene-6-id-1-yl)-1-methyl-5-(trifluoromethyl)pyrazole);iridium(3+);5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide
CID 58898684
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium(3+);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)
CID 59729588
1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-3-methyl-2H-benzimidazol-1-ium-2-ide;iridium;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 59757588
Iridium;1-phenyl-2-phenylbenzimidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 59800438
2-[5-(1,1,2,2,3,3,3-Heptafluoropropyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;iridium;1-phenyl-2-phenylbenzimidazole
CID 140679225
1-Methyl-2-(1-methylimidazol-2-yl)imidazole;bis(4-methyl-5-(2-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);osmium(2+)
CID 140775464
1-Methyl-2-(1-methylimidazol-2-yl)imidazole;bis(4-(2-methylpropyl)-5-phenyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);osmium(2+)
CID 140775499
1-Methyl-2-(1-methylimidazol-2-yl)imidazole;bis(4-methyl-5-phenyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);osmium(2+)
CID 140775502

Frequently Asked Questions

What is the IUPAC name of bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));tetrakis(iridium);tetrakis(2-phenylpyridine);tetrakis(2-pyridin-2-ylbenzimidazol-1-ide)?
The IUPAC name of bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));tetrakis(iridium);tetrakis(2-phenylpyridine);tetrakis(2-pyridin-2-ylbenzimidazol-1-ide) (CID 59010562) is bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));tetrakis(iridium);tetrakis(2-phenylpyridine);tetrakis(2-pyridin-2-ylbenzimidazol-1-ide).
What is the SMILES notation for bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));tetrakis(iridium);tetrakis(2-phenylpyridine);tetrakis(2-pyridin-2-ylbenzimidazol-1-ide)?
The canonical SMILES for bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));tetrakis(iridium);tetrakis(2-phenylpyridine);tetrakis(2-pyridin-2-ylbenzimidazol-1-ide) is FC(F)(F)c1cc(C(F)(F)F)[n-]n1.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.[Cu+].[Cu+].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2nc3ccccc3[n-]2)nc1.c1ccc(-c2nc3ccccc3[n-]2)nc1.c1ccc(-c2nc3ccccc3[n-]2)nc1.c1ccc(-c2nc3ccccc3[n-]2)nc1.
What is the InChIKey of bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));tetrakis(iridium);tetrakis(2-phenylpyridine);tetrakis(2-pyridin-2-ylbenzimidazol-1-ide)?
The InChIKey is KARIDHXHIBXNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/4C12H8N3.4C11H8N.2C5HF6N2.2Cu.4Ir/c4*1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*6-4(7,8)2-1-3(13-12-2)5(9,10)11;;;;;;/h4*1-8H;4*1-6,8-9H;2*1H;;;;;;/q10*-1;2*+1;;;;.
What are the key properties of bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));tetrakis(iridium);tetrakis(2-phenylpyridine);tetrakis(2-pyridin-2-ylbenzimidazol-1-ide)?
bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));tetrakis(iridium);tetrakis(2-phenylpyridine);tetrakis(2-pyridin-2-ylbenzimidazol-1-ide) has a molecular weight of 2695.73 g/mol, XLogP of 23.35, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));tetrakis(iridium);tetrakis(2-phenylpyridine);tetrakis(2-pyridin-2-ylbenzimidazol-1-ide) is sourced from PubChem (CID 59010562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).