tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)pyrazole;1-methyl-2-(3-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;2-phenyl-1,3-oxazole;4-phenyl-1-phenylpyrazole;bis(1-phenylpyrazole);2-phenyl-1,3-thiazole

C91H70Ir4N14OS2-8 — CID 160558062

IUPACtetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)pyrazole;1-methyl-2-(3-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;2-phenyl-1,3-oxazole;4-phenyl-1-phenylpyrazole;bis(1-phenylpyrazole);2-phenyl-1,3-thiazole
SMILESCc1c[c-]c(-n2cccn2)cc1.Cn1ccnc1-c1[c-]ccc(-c2ccccc2)c1.Cn1ccnc1-c1[c-]csc1-c1ccccc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncco1.[c-]1ccccc1-c1nccs1.[c-]1ccccc1-n1cc(-c2ccccc2)cn1.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1
InChIInChI=1S/C16H13N2.C15H11N2.C14H11N2S.C10H9N2.2C9H7N2.C9H6NO.C9H6NS.4Ir/c1-18-11-10-17-16(18)15-9-5-8-14(12-15)13-6-3-2-4-7-13;1-3-7-13(8-4-1)14-11-16-17(12-14)15-9-5-2-6-10-15;1-16-9-8-15-14(16)12-7-10-17-13(12)11-5-3-2-4-6-11;1-9-3-5-10(6-4-9)12-8-2-7-11-12;2*1-2-5-9(6-3-1)11-8-4-7-10-11;2*1-2-4-8(5-3-1)9-10-6-7-11-9;;;;/h2-8,10-12H,1H3;1-9,11-12H;2-6,8-10H,1H3;2-5,7-8H,1H3;2*1-5,7-8H;2*1-4,6-7H;;;;/q8*-1;;;;
InChIKeyXREVKXPQWHQEST-UHFFFAOYSA-N
MW2208.66 g/mol
LogP20.58
Rot. Bonds11

About tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)pyrazole;1-methyl-2-(3-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;2-phenyl-1,3-oxazole;4-phenyl-1-phenylpyrazole;bis(1-phenylpyrazole);2-phenyl-1,3-thiazole

tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)pyrazole;1-methyl-2-(3-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;2-phenyl-1,3-oxazole;4-phenyl-1-phenylpyrazole;bis(1-phenylpyrazole);2-phenyl-1,3-thiazole (PubChem CID 160558062) has the molecular formula C91H70Ir4N14OS2-8 and a molecular weight of 2208.66 g/mol. Its IUPAC name is tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)pyrazole;1-methyl-2-(3-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;2-phenyl-1,3-oxazole;4-phenyl-1-phenylpyrazole;bis(1-phenylpyrazole);2-phenyl-1,3-thiazole.

Molecular Properties

Compound Nametetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)pyrazole;1-methyl-2-(3-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;2-phenyl-1,3-oxazole;4-phenyl-1-phenylpyrazole;bis(1-phenylpyrazole);2-phenyl-1,3-thiazole
PubChem CID160558062
Molecular FormulaC91H70Ir4N14OS2-8
Molecular Weight2208.66 g/mol
Exact Mass2210.39
IUPAC Nametetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)pyrazole;1-methyl-2-(3-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;2-phenyl-1,3-oxazole;4-phenyl-1-phenylpyrazole;bis(1-phenylpyrazole);2-phenyl-1,3-thiazole
SMILESCc1c[c-]c(-n2cccn2)cc1.Cn1ccnc1-c1[c-]ccc(-c2ccccc2)c1.Cn1ccnc1-c1[c-]csc1-c1ccccc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncco1.[c-]1ccccc1-c1nccs1.[c-]1ccccc1-n1cc(-c2ccccc2)cn1.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1
InChIInChI=1S/C16H13N2.C15H11N2.C14H11N2S.C10H9N2.2C9H7N2.C9H6NO.C9H6NS.4Ir/c1-18-11-10-17-16(18)15-9-5-8-14(12-15)13-6-3-2-4-7-13;1-3-7-13(8-4-1)14-11-16-17(12-14)15-9-5-2-6-10-15;1-16-9-8-15-14(16)12-7-10-17-13(12)11-5-3-2-4-6-11;1-9-3-5-10(6-4-9)12-8-2-7-11-12;2*1-2-5-9(6-3-1)11-8-4-7-10-11;2*1-2-4-8(5-3-1)9-10-6-7-11-9;;;;/h2-8,10-12H,1H3;1-9,11-12H;2-6,8-10H,1H3;2-5,7-8H,1H3;2*1-5,7-8H;2*1-4,6-7H;;;;/q8*-1;;;;
InChIKeyXREVKXPQWHQEST-UHFFFAOYSA-N
XLogP20.58
TPSA145.84 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002208.66
LogP ≤ 520.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;tetrakis(iridium);2-phenyl-1,3-benzothiazole;2-phenyl-1,3-oxazole;bis(1-phenylpyrazole);1-phenyltriazole;platinum;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;1,4,5-trimethyl-2-phenylimidazole
CID 161788827
5-[1-(3,5-diisocyanophenyl)imidazol-2-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;pentakis(iridium);2-methyl-6-[1-(3-methylphenyl)imidazol-2-yl]-5H-1,3-benzoxazol-5-ide;2-methyl-5-(1,3-oxazol-2-yl)-6H-1,3-benzoxazol-6-ide;2-methyl-5-(1,3-thiazol-2-yl)-6H-1,3-benzoxazol-6-ide;trimethyl-[2-[2-(2-methyl-6H-1,3-benzoxazol-6-id-5-yl)imidazol-1-yl]phenyl]silane
CID 157154241
Bis(3,5-dimethyl-1-phenyl-4-(4-phenylphenyl)pyrazole);bis(iridium(3+));2-phenyl-1,3-oxazole;bis(1-phenyl-4-(4-phenylphenyl)pyrazole);2-phenyl-1,3-thiazole
CID 157411524
4-hydroxypent-3-en-2-one;tetrakis(iridium);4-(1-methyl-1,2,4-triazol-3-yl)-3H-1,2-oxazol-3-ide;4-(1,3-oxazol-2-yl)-3H-1,2-oxazol-3-ide;4-(1,3-oxazol-4-yl)-3H-1,2-oxazol-3-ide;4-(4-phenylpyrazol-1-yl)-3H-1,2-oxazol-3-ide;platinum;4-(1,3-thiazol-2-yl)-3H-1,2-oxazol-3-ide;4-(triazol-1-yl)-3H-1,2-oxazol-3-ide
CID 157451443
Bis(9-methylcarbazole);bis(9-methylpyrido[2,3-b]indole);tetrakis(platinum(2+));bis(2-[3-(3-pyrazol-1-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-1,3-oxazole);bis(2-[3-(3-pyrazol-1-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-1,3-thiazole)
CID 157474352
11-[3-(3,5-dimethylpyrazol-1-yl)benzene-2-id-1-yl]-2-(4-methylpyrazol-1-yl)-5,6-dihydro-1H-benzo[b][1]benzazepin-1-ide;2-(3,5-dimethylpyrazol-1-yl)-11-(3-pyrazol-1-ylbenzene-2-id-1-yl)-5,6-dihydro-1H-benzo[b][1]benzazepin-1-ide;2-(3-methyl-2H-imidazol-2-id-1-yl)-11-(3-pyrazol-1-ylbenzene-2-id-1-yl)-5,6-dihydro-1H-benzo[b][1]benzazepin-1-ide;2-(1-methylimidazol-2-yl)-11-(3-pyrazol-1-ylbenzene-2-id-1-yl)-5,6-dihydro-1H-benzo[b][1]benzazepin-1-ide;2-(4-phenylpyrazol-1-yl)-11-(3-pyrazol-1-ylbenzene-2-id-1-yl)-5,6-dihydro-1H-benzo[b][1]benzazepin-1-ide;platinum;heptakis(platinum(2+));2-[11-(3-pyrazol-1-ylbenzene-2-id-1-yl)-5,6-dihydro-1H-benzo[b][1]benzazepin-1-id-2-yl]-1,3-oxazole;2-[11-(3-pyrazol-1-ylbenzene-2-id-1-yl)-5,6-dihydro-1H-benzo[b][1]benzazepin-1-id-2-yl]-1,3-thiazole;2-pyrazol-1-yl-11-(3-pyrazol-1-ylbenzene-2-id-1-yl)-5,6-dihydro-1H-benzo[b][1]benzazepin-1-ide
CID 157556205
Bis(3,5-dimethyl-4-phenyl-1-phenylpyrazole);bis(iridium(3+));2-(3-phenylbenzene-6-id-1-yl)-1,3-oxazole;2-(3-phenylbenzene-6-id-1-yl)-1,3-thiazole;bis(1-phenyl-4-(4-phenylphenyl)pyrazole)
CID 157677986
Bis(3,5-dimethyl-1-phenyl-4-(4-phenylphenyl)pyrazole);bis(iridium(3+));1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;bis(1-phenyl-4-(4-phenylphenyl)pyrazole)
CID 157707700
bis(3,5-dimethyl-4-phenyl-1-phenylpyrazole);3,5-dimethyl-1-phenylpyrazole;iridium;bis(iridium(3+));1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;tris(1-phenyl-4-(4-phenylphenyl)pyrazole)
CID 157882973
11-[3-(3,5-dimethyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2-(4-methylpyrazol-1-yl)-5,6-dihydro-1H-benzo[b][1]benzazepin-1-ide;2-(3,5-dimethylpyrazol-1-yl)-11-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-5,6-dihydro-1H-benzo[b][1]benzazepin-1-ide;2-[11-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-5,6-dihydro-1H-benzo[b][1]benzazepin-1-id-2-yl]-1,3-oxazole;2-[11-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-5,6-dihydro-1H-benzo[b][1]benzazepin-1-id-2-yl]-1,3-thiazole;bis(11-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2-(1-methylimidazol-2-yl)-5,6-dihydro-1H-benzo[b][1]benzazepin-1-ide);11-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2-pyrazol-1-yl-5,6-dihydro-1H-benzo[b][1]benzazepin-1-ide;platinum
CID 158000607
1-(4-methylbenzene-6-id-1-yl)pyrazole;1-methyl-2-(3-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;2-phenyl-1,3-oxazole;4-phenyl-1-phenylpyrazole;tris(1-phenylpyrazole);2-phenyl-1,3-thiazole;1-phenyl-1,2,4-triazole;pentakis(platinum(2+))
CID 158112461
3,5-dimethyl-1-phenylpyrazole;1-methyl-2-phenylimidazole;1-methyl-3-phenyl-2H-imidazol-2-ide;2-phenyl-1,3-oxazole;tris(5-phenyl-3-(4-phenylphenyl)pyrazol-1-ide);2-phenyl-4-(4-phenylphenyl)pyrrol-1-ide;platinum;platinum(4+)
CID 158154868

Frequently Asked Questions

What is the IUPAC name of tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)pyrazole;1-methyl-2-(3-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;2-phenyl-1,3-oxazole;4-phenyl-1-phenylpyrazole;bis(1-phenylpyrazole);2-phenyl-1,3-thiazole?
The IUPAC name of tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)pyrazole;1-methyl-2-(3-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;2-phenyl-1,3-oxazole;4-phenyl-1-phenylpyrazole;bis(1-phenylpyrazole);2-phenyl-1,3-thiazole (CID 160558062) is tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)pyrazole;1-methyl-2-(3-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;2-phenyl-1,3-oxazole;4-phenyl-1-phenylpyrazole;bis(1-phenylpyrazole);2-phenyl-1,3-thiazole.
What is the SMILES notation for tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)pyrazole;1-methyl-2-(3-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;2-phenyl-1,3-oxazole;4-phenyl-1-phenylpyrazole;bis(1-phenylpyrazole);2-phenyl-1,3-thiazole?
The canonical SMILES for tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)pyrazole;1-methyl-2-(3-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;2-phenyl-1,3-oxazole;4-phenyl-1-phenylpyrazole;bis(1-phenylpyrazole);2-phenyl-1,3-thiazole is Cc1c[c-]c(-n2cccn2)cc1.Cn1ccnc1-c1[c-]ccc(-c2ccccc2)c1.Cn1ccnc1-c1[c-]csc1-c1ccccc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncco1.[c-]1ccccc1-c1nccs1.[c-]1ccccc1-n1cc(-c2ccccc2)cn1.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1.
What is the InChIKey of tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)pyrazole;1-methyl-2-(3-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;2-phenyl-1,3-oxazole;4-phenyl-1-phenylpyrazole;bis(1-phenylpyrazole);2-phenyl-1,3-thiazole?
The InChIKey is XREVKXPQWHQEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N2.C15H11N2.C14H11N2S.C10H9N2.2C9H7N2.C9H6NO.C9H6NS.4Ir/c1-18-11-10-17-16(18)15-9-5-8-14(12-15)13-6-3-2-4-7-13;1-3-7-13(8-4-1)14-11-16-17(12-14)15-9-5-2-6-10-15;1-16-9-8-15-14(16)12-7-10-17-13(12)11-5-3-2-4-6-11;1-9-3-5-10(6-4-9)12-8-2-7-11-12;2*1-2-5-9(6-3-1)11-8-4-7-10-11;2*1-2-4-8(5-3-1)9-10-6-7-11-9;;;;/h2-8,10-12H,1H3;1-9,11-12H;2-6,8-10H,1H3;2-5,7-8H,1H3;2*1-5,7-8H;2*1-4,6-7H;;;;/q8*-1;;;;.
What are the key properties of tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)pyrazole;1-methyl-2-(3-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;2-phenyl-1,3-oxazole;4-phenyl-1-phenylpyrazole;bis(1-phenylpyrazole);2-phenyl-1,3-thiazole?
tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)pyrazole;1-methyl-2-(3-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;2-phenyl-1,3-oxazole;4-phenyl-1-phenylpyrazole;bis(1-phenylpyrazole);2-phenyl-1,3-thiazole has a molecular weight of 2208.66 g/mol, XLogP of 20.58, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)pyrazole;1-methyl-2-(3-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(5-phenyl-3H-thiophen-3-id-4-yl)imidazole;2-phenyl-1,3-oxazole;4-phenyl-1-phenylpyrazole;bis(1-phenylpyrazole);2-phenyl-1,3-thiazole is sourced from PubChem (CID 160558062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).