3-(2,6-dimethylphenyl)-1-(1-methylimidazol-3-id-2-ylidene)-5H-pyrazol-1-ium-5-ide;2-[4-(2,6-dimethylphenyl)-2H-pyrrol-2-id-1-yl]-1-methylimidazole;bis(iridium);iridium(3+);1-(1-methylimidazol-4-yl)-5-phenyl-2H-imidazol-2-ide;1-methyl-4-pyrazol-1-yl-5H-pyrazol-5-ide;5-pyrazol-1-yl-4H-1,3-thiazol-4-ide;1-(3H-thiophen-3-id-2-yl)pyrazole

C64H58Ir3N20S2-3 — CID 158570602

IUPAC3-(2,6-dimethylphenyl)-1-(1-methylimidazol-3-id-2-ylidene)-5H-pyrazol-1-ium-5-ide;2-[4-(2,6-dimethylphenyl)-2H-pyrrol-2-id-1-yl]-1-methylimidazole;bis(iridium);iridium(3+);1-(1-methylimidazol-4-yl)-5-phenyl-2H-imidazol-2-ide;1-methyl-4-pyrazol-1-yl-5H-pyrazol-5-ide;5-pyrazol-1-yl-4H-1,3-thiazol-4-ide;1-(3H-thiophen-3-id-2-yl)pyrazole
SMILESCc1cccc(C)c1-c1c[c-]n(-c2nccn2C)c1.Cc1cccc(C)c1C1=N[N+](=c2[n-]ccn2C)[C-]=C1.Cn1[c-]c(-n2cccn2)cn1.Cn1cnc(-n2[c-]ncc2-c2ccccc2)c1.[Ir+3].[Ir].[Ir].[c-]1ccsc1-n1cccn1.[c-]1ncsc1-n1cccn1
InChIInChI=1S/C16H16N3.C15H15N4.C13H11N4.C7H7N4.C7H5N2S.C6H4N3S.3Ir/c1-12-5-4-6-13(2)15(12)14-7-9-19(11-14)16-17-8-10-18(16)3;1-11-5-4-6-12(2)14(11)13-7-9-19(17-13)15-16-8-10-18(15)3;1-16-8-13(15-10-16)17-9-14-7-12(17)11-5-3-2-4-6-11;1-10-6-7(5-9-10)11-4-2-3-8-11;1-3-7(10-6-1)9-5-2-4-8-9;1-2-8-9(3-1)6-4-7-5-10-6;;;/h4-8,10-11H,1-3H3;4-8,10H,1-3H3;2-8,10H,1H3;2-5H,1H3;1-2,4-6H;1-3,5H;;;/q6*-1;;;+3
InChIKeyQHSZQFLBSZYCEQ-UHFFFAOYSA-N
MW1748.09 g/mol
LogP9.74
Rot. Bonds8

About 3-(2,6-dimethylphenyl)-1-(1-methylimidazol-3-id-2-ylidene)-5H-pyrazol-1-ium-5-ide;2-[4-(2,6-dimethylphenyl)-2H-pyrrol-2-id-1-yl]-1-methylimidazole;bis(iridium);iridium(3+);1-(1-methylimidazol-4-yl)-5-phenyl-2H-imidazol-2-ide;1-methyl-4-pyrazol-1-yl-5H-pyrazol-5-ide;5-pyrazol-1-yl-4H-1,3-thiazol-4-ide;1-(3H-thiophen-3-id-2-yl)pyrazole

3-(2,6-dimethylphenyl)-1-(1-methylimidazol-3-id-2-ylidene)-5H-pyrazol-1-ium-5-ide;2-[4-(2,6-dimethylphenyl)-2H-pyrrol-2-id-1-yl]-1-methylimidazole;bis(iridium);iridium(3+);1-(1-methylimidazol-4-yl)-5-phenyl-2H-imidazol-2-ide;1-methyl-4-pyrazol-1-yl-5H-pyrazol-5-ide;5-pyrazol-1-yl-4H-1,3-thiazol-4-ide;1-(3H-thiophen-3-id-2-yl)pyrazole (PubChem CID 158570602) has the molecular formula C64H58Ir3N20S2-3 and a molecular weight of 1748.09 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-1-(1-methylimidazol-3-id-2-ylidene)-5H-pyrazol-1-ium-5-ide;2-[4-(2,6-dimethylphenyl)-2H-pyrrol-2-id-1-yl]-1-methylimidazole;bis(iridium);iridium(3+);1-(1-methylimidazol-4-yl)-5-phenyl-2H-imidazol-2-ide;1-methyl-4-pyrazol-1-yl-5H-pyrazol-5-ide;5-pyrazol-1-yl-4H-1,3-thiazol-4-ide;1-(3H-thiophen-3-id-2-yl)pyrazole.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-1-(1-methylimidazol-3-id-2-ylidene)-5H-pyrazol-1-ium-5-ide;2-[4-(2,6-dimethylphenyl)-2H-pyrrol-2-id-1-yl]-1-methylimidazole;bis(iridium);iridium(3+);1-(1-methylimidazol-4-yl)-5-phenyl-2H-imidazol-2-ide;1-methyl-4-pyrazol-1-yl-5H-pyrazol-5-ide;5-pyrazol-1-yl-4H-1,3-thiazol-4-ide;1-(3H-thiophen-3-id-2-yl)pyrazole
PubChem CID158570602
Molecular FormulaC64H58Ir3N20S2-3
Molecular Weight1748.09 g/mol
Exact Mass1749.35
IUPAC Name3-(2,6-dimethylphenyl)-1-(1-methylimidazol-3-id-2-ylidene)-5H-pyrazol-1-ium-5-ide;2-[4-(2,6-dimethylphenyl)-2H-pyrrol-2-id-1-yl]-1-methylimidazole;bis(iridium);iridium(3+);1-(1-methylimidazol-4-yl)-5-phenyl-2H-imidazol-2-ide;1-methyl-4-pyrazol-1-yl-5H-pyrazol-5-ide;5-pyrazol-1-yl-4H-1,3-thiazol-4-ide;1-(3H-thiophen-3-id-2-yl)pyrazole
SMILESCc1cccc(C)c1-c1c[c-]n(-c2nccn2C)c1.Cc1cccc(C)c1C1=N[N+](=c2[n-]ccn2C)[C-]=C1.Cn1[c-]c(-n2cccn2)cn1.Cn1cnc(-n2[c-]ncc2-c2ccccc2)c1.[Ir+3].[Ir].[Ir].[c-]1ccsc1-n1cccn1.[c-]1ncsc1-n1cccn1
InChIInChI=1S/C16H16N3.C15H15N4.C13H11N4.C7H7N4.C7H5N2S.C6H4N3S.3Ir/c1-12-5-4-6-13(2)15(12)14-7-9-19(11-14)16-17-8-10-18(16)3;1-11-5-4-6-12(2)14(11)13-7-9-19(17-13)15-16-8-10-18(15)3;1-16-8-13(15-10-16)17-9-14-7-12(17)11-5-3-2-4-6-11;1-10-6-7(5-9-10)11-4-2-3-8-11;1-3-7(10-6-1)9-5-2-4-8-9;1-2-8-9(3-1)6-4-7-5-10-6;;;/h4-8,10-11H,1-3H3;4-8,10H,1-3H3;2-8,10H,1H3;2-5H,1H3;1-2,4-6H;1-3,5H;;;/q6*-1;;;+3
InChIKeyQHSZQFLBSZYCEQ-UHFFFAOYSA-N
XLogP9.74
TPSA176.96 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001748.09
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-(2,6-dimethylphenyl)-1-(1-methylimidazol-3-id-2-ylidene)-5H-pyrazol-1-ium-5-ide;2-[4-(2,6-dimethylphenyl)-2H-pyrrol-2-id-1-yl]-1-methylimidazole;bis(iridium);iridium(3+);1-(1-methylimidazol-4-yl)-5-phenyl-2H-imidazol-2-ide;1-methyl-4-pyrazol-1-yl-5H-pyrazol-5-ide;5-pyrazol-1-yl-4H-1,3-thiazol-4-ide;1-(3H-thiophen-3-id-2-yl)pyrazole with MolForge

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Related Compounds

1-Cyclohexyl-5-methyl-2-phenylimidazole;1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;5-(2,6-dimethylphenyl)-1-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]imidazole;tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)-5-phenylpyrazole;2-phenylpyridine
CID 157540868
1-cyclohexyl-5-methyl-2-phenylimidazole;1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;5-(2,6-dimethylphenyl)-1-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]imidazole;pentakis(iridium);1-(4-methylbenzene-6-id-1-yl)-5-phenylpyrazole;2-(3-methyl-5H-pyrazol-5-id-1-yl)pyridine;2-phenylpyridine
CID 159522363
iridium;1-(1-methylimidazol-4-yl)-5-phenyl-2H-imidazol-2-ide;1-(3H-thiophen-3-id-2-yl)pyrazole
CID 57573386
iridium;1-methyl-2-(1-methyl-5-phenyl-3H-pyrrol-3-id-4-yl)imidazole;5-phenyl-1-phenylpyrazole
CID 57573430
2-[4-(2,6-dimethylphenyl)-2H-pyrrol-2-id-1-yl]-1-methylimidazole;iridium;5-pyrazol-1-yl-4H-1,3-thiazol-4-ide
CID 57573439
Iridium(3+);3-[1-(2-methylphenyl)imidazol-2-yl]-5-[2-[3-[2-[5-[1-(2-methylphenyl)imidazol-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]ethyl]-5-[2-[4-[1-(2-methylphenyl)imidazol-2-yl]imidazol-3-id-2-yl]ethyl]phenyl]ethyl]-1,2-diaza-4-azanidacyclopenta-2,5-diene
CID 58058998
(7R)-1'-methyl-3-(1,4,5-trimethylimidazol-2-yl)spiro[1,3,4,11-tetraza-6-azoniatricyclo[6.3.0.02,6]undeca-2(6),4,8,10-tetraene-7,5'-imidazo[2,1-a]isoindol-1-ium]
CID 58113479
iridium(3+);9-phenyl-3-pyrazol-1-yl-2H-carbazol-2-ide;bis(9-phenyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide)
CID 59348238
Bis(iridium);1-methyl-2-(3-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-phenylimidazole;1-methyl-4-phenyl-2-phenylimidazole;1-(3-phenylbenzene-6-id-1-yl)pyrazole;1-phenyl-2-phenylimidazole;1-phenylpyrazole;platinum
CID 157071762
3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1-methylpyrazole;hexakis(iridium);1-(4-isocyanatophenyl)-3-(3H-thiophen-3-id-4-yl)-2H-imidazol-2-ide;3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;4-(4-methyl-1,2,4-triazol-3-yl)-3H-1,2-thiazol-3-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;4-pyrazol-1-yl-5H-pyrimidin-5-ide
CID 157161374
2-[3-(2,6-Dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;4-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;5-[3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine;tris(iridium)
CID 157293958
Bis(3,5-dimethyl-1-(3-phenylbenzene-6-id-1-yl)pyrazole);bis(1-(3-phenylbenzene-6-id-1-yl)pyrazole);2-phenylimidazol-3-ide;4-phenylimidazol-3-ide;bis(3-phenylpyrazol-2-ide);platinum
CID 157377657

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-1-(1-methylimidazol-3-id-2-ylidene)-5H-pyrazol-1-ium-5-ide;2-[4-(2,6-dimethylphenyl)-2H-pyrrol-2-id-1-yl]-1-methylimidazole;bis(iridium);iridium(3+);1-(1-methylimidazol-4-yl)-5-phenyl-2H-imidazol-2-ide;1-methyl-4-pyrazol-1-yl-5H-pyrazol-5-ide;5-pyrazol-1-yl-4H-1,3-thiazol-4-ide;1-(3H-thiophen-3-id-2-yl)pyrazole?
The IUPAC name of 3-(2,6-dimethylphenyl)-1-(1-methylimidazol-3-id-2-ylidene)-5H-pyrazol-1-ium-5-ide;2-[4-(2,6-dimethylphenyl)-2H-pyrrol-2-id-1-yl]-1-methylimidazole;bis(iridium);iridium(3+);1-(1-methylimidazol-4-yl)-5-phenyl-2H-imidazol-2-ide;1-methyl-4-pyrazol-1-yl-5H-pyrazol-5-ide;5-pyrazol-1-yl-4H-1,3-thiazol-4-ide;1-(3H-thiophen-3-id-2-yl)pyrazole (CID 158570602) is 3-(2,6-dimethylphenyl)-1-(1-methylimidazol-3-id-2-ylidene)-5H-pyrazol-1-ium-5-ide;2-[4-(2,6-dimethylphenyl)-2H-pyrrol-2-id-1-yl]-1-methylimidazole;bis(iridium);iridium(3+);1-(1-methylimidazol-4-yl)-5-phenyl-2H-imidazol-2-ide;1-methyl-4-pyrazol-1-yl-5H-pyrazol-5-ide;5-pyrazol-1-yl-4H-1,3-thiazol-4-ide;1-(3H-thiophen-3-id-2-yl)pyrazole.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-1-(1-methylimidazol-3-id-2-ylidene)-5H-pyrazol-1-ium-5-ide;2-[4-(2,6-dimethylphenyl)-2H-pyrrol-2-id-1-yl]-1-methylimidazole;bis(iridium);iridium(3+);1-(1-methylimidazol-4-yl)-5-phenyl-2H-imidazol-2-ide;1-methyl-4-pyrazol-1-yl-5H-pyrazol-5-ide;5-pyrazol-1-yl-4H-1,3-thiazol-4-ide;1-(3H-thiophen-3-id-2-yl)pyrazole?
The canonical SMILES for 3-(2,6-dimethylphenyl)-1-(1-methylimidazol-3-id-2-ylidene)-5H-pyrazol-1-ium-5-ide;2-[4-(2,6-dimethylphenyl)-2H-pyrrol-2-id-1-yl]-1-methylimidazole;bis(iridium);iridium(3+);1-(1-methylimidazol-4-yl)-5-phenyl-2H-imidazol-2-ide;1-methyl-4-pyrazol-1-yl-5H-pyrazol-5-ide;5-pyrazol-1-yl-4H-1,3-thiazol-4-ide;1-(3H-thiophen-3-id-2-yl)pyrazole is Cc1cccc(C)c1-c1c[c-]n(-c2nccn2C)c1.Cc1cccc(C)c1C1=N[N+](=c2[n-]ccn2C)[C-]=C1.Cn1[c-]c(-n2cccn2)cn1.Cn1cnc(-n2[c-]ncc2-c2ccccc2)c1.[Ir+3].[Ir].[Ir].[c-]1ccsc1-n1cccn1.[c-]1ncsc1-n1cccn1.
What is the InChIKey of 3-(2,6-dimethylphenyl)-1-(1-methylimidazol-3-id-2-ylidene)-5H-pyrazol-1-ium-5-ide;2-[4-(2,6-dimethylphenyl)-2H-pyrrol-2-id-1-yl]-1-methylimidazole;bis(iridium);iridium(3+);1-(1-methylimidazol-4-yl)-5-phenyl-2H-imidazol-2-ide;1-methyl-4-pyrazol-1-yl-5H-pyrazol-5-ide;5-pyrazol-1-yl-4H-1,3-thiazol-4-ide;1-(3H-thiophen-3-id-2-yl)pyrazole?
The InChIKey is QHSZQFLBSZYCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N3.C15H15N4.C13H11N4.C7H7N4.C7H5N2S.C6H4N3S.3Ir/c1-12-5-4-6-13(2)15(12)14-7-9-19(11-14)16-17-8-10-18(16)3;1-11-5-4-6-12(2)14(11)13-7-9-19(17-13)15-16-8-10-18(15)3;1-16-8-13(15-10-16)17-9-14-7-12(17)11-5-3-2-4-6-11;1-10-6-7(5-9-10)11-4-2-3-8-11;1-3-7(10-6-1)9-5-2-4-8-9;1-2-8-9(3-1)6-4-7-5-10-6;;;/h4-8,10-11H,1-3H3;4-8,10H,1-3H3;2-8,10H,1H3;2-5H,1H3;1-2,4-6H;1-3,5H;;;/q6*-1;;;+3.
What are the key properties of 3-(2,6-dimethylphenyl)-1-(1-methylimidazol-3-id-2-ylidene)-5H-pyrazol-1-ium-5-ide;2-[4-(2,6-dimethylphenyl)-2H-pyrrol-2-id-1-yl]-1-methylimidazole;bis(iridium);iridium(3+);1-(1-methylimidazol-4-yl)-5-phenyl-2H-imidazol-2-ide;1-methyl-4-pyrazol-1-yl-5H-pyrazol-5-ide;5-pyrazol-1-yl-4H-1,3-thiazol-4-ide;1-(3H-thiophen-3-id-2-yl)pyrazole?
3-(2,6-dimethylphenyl)-1-(1-methylimidazol-3-id-2-ylidene)-5H-pyrazol-1-ium-5-ide;2-[4-(2,6-dimethylphenyl)-2H-pyrrol-2-id-1-yl]-1-methylimidazole;bis(iridium);iridium(3+);1-(1-methylimidazol-4-yl)-5-phenyl-2H-imidazol-2-ide;1-methyl-4-pyrazol-1-yl-5H-pyrazol-5-ide;5-pyrazol-1-yl-4H-1,3-thiazol-4-ide;1-(3H-thiophen-3-id-2-yl)pyrazole has a molecular weight of 1748.09 g/mol, XLogP of 9.74, 8 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-1-(1-methylimidazol-3-id-2-ylidene)-5H-pyrazol-1-ium-5-ide;2-[4-(2,6-dimethylphenyl)-2H-pyrrol-2-id-1-yl]-1-methylimidazole;bis(iridium);iridium(3+);1-(1-methylimidazol-4-yl)-5-phenyl-2H-imidazol-2-ide;1-methyl-4-pyrazol-1-yl-5H-pyrazol-5-ide;5-pyrazol-1-yl-4H-1,3-thiazol-4-ide;1-(3H-thiophen-3-id-2-yl)pyrazole is sourced from PubChem (CID 158570602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).