bis(1,5-dimethyl-4-phenylimidazole);iridium(3+);1-(2-methoxybenzene-6-id-1-yl)-3,5-dimethylpyrazole

C34H35IrN6O — CID 59661599

IUPACbis(1,5-dimethyl-4-phenylimidazole);iridium(3+);1-(2-methoxybenzene-6-id-1-yl)-3,5-dimethylpyrazole
SMILESCOc1ccc[c-]c1-n1nc(C)cc1C.Cc1c(-c2[c-]cccc2)ncn1C.Cc1c(-c2[c-]cccc2)ncn1C.[Ir+3]
InChIInChI=1S/C12H13N2O.2C11H11N2.Ir/c1-9-8-10(2)14(13-9)11-6-4-5-7-12(11)15-3;2*1-9-11(12-8-13(9)2)10-6-4-3-5-7-10;/h4-5,7-8H,1-3H3;2*3-6,8H,1-2H3;/q3*-1;+3
InChIKeyOUUFFZSIXKNDKO-UHFFFAOYSA-N
MW735.91 g/mol
LogP6.69
Rot. Bonds4

About bis(1,5-dimethyl-4-phenylimidazole);iridium(3+);1-(2-methoxybenzene-6-id-1-yl)-3,5-dimethylpyrazole

bis(1,5-dimethyl-4-phenylimidazole);iridium(3+);1-(2-methoxybenzene-6-id-1-yl)-3,5-dimethylpyrazole (PubChem CID 59661599) has the molecular formula C34H35IrN6O and a molecular weight of 735.91 g/mol. Its IUPAC name is bis(1,5-dimethyl-4-phenylimidazole);iridium(3+);1-(2-methoxybenzene-6-id-1-yl)-3,5-dimethylpyrazole.

Molecular Properties

Compound Namebis(1,5-dimethyl-4-phenylimidazole);iridium(3+);1-(2-methoxybenzene-6-id-1-yl)-3,5-dimethylpyrazole
PubChem CID59661599
Molecular FormulaC34H35IrN6O
Molecular Weight735.91 g/mol
Exact Mass736.25
IUPAC Namebis(1,5-dimethyl-4-phenylimidazole);iridium(3+);1-(2-methoxybenzene-6-id-1-yl)-3,5-dimethylpyrazole
SMILESCOc1ccc[c-]c1-n1nc(C)cc1C.Cc1c(-c2[c-]cccc2)ncn1C.Cc1c(-c2[c-]cccc2)ncn1C.[Ir+3]
InChIInChI=1S/C12H13N2O.2C11H11N2.Ir/c1-9-8-10(2)14(13-9)11-6-4-5-7-12(11)15-3;2*1-9-11(12-8-13(9)2)10-6-4-3-5-7-10;/h4-5,7-8H,1-3H3;2*3-6,8H,1-2H3;/q3*-1;+3
InChIKeyOUUFFZSIXKNDKO-UHFFFAOYSA-N
XLogP6.69
TPSA62.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.91
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

iridium;5-methoxy-1-methyl-2-phenylimidazole
CID 58769486
5-chloro-1-(2-methoxyphenyl)-3-methylpyrazole
CID 66021210
1-benzyl-4-phenylimidazole;4-(2,4-difluorobenzene-6-id-1-yl)-1,5-dimethylimidazole;4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;1,5-dimethyl-4-phenylimidazole;4-hydroxypent-3-en-2-one;hexakis(iridium);bis(1-methyl-4-phenylimidazole)
CID 158994781
3,5-dimethyl-1-phenylpyrazole;iridium(3+);1-methyl-3-[4-(4-phenylphenyl)benzene-6-id-1-yl]imidazolidin-2-ide
CID 162463185
iridium(3+);tris(1-(4-methoxyphenyl)-2-phenylimidazole)
CID 59348298
1-[(2-methoxyphenyl)methyl]-3,5-dimethylpyrazole
CID 63810139
4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-(2-methoxyphenyl)sulfonylpiperidine
CID 90495592
3-chloro-5-phenyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium
CID 155646291
1-(3,5-dimethylpyrazol-1-yl)-2-(2-methoxyphenoxy)ethanone
CID 675703
2-(3,5-dimethylpyrazol-1-yl)pyridine
CID 676764
iridium;1-(2-methylphenyl)-5-phenyl-1,2,4-triazole
CID 140582460
2-(3,5-dimethylpyrazol-1-yl)-4-(4-methoxyphenyl)-6-phenylpyrimidine
CID 1070777

Frequently Asked Questions

What is the IUPAC name of bis(1,5-dimethyl-4-phenylimidazole);iridium(3+);1-(2-methoxybenzene-6-id-1-yl)-3,5-dimethylpyrazole?
The IUPAC name of bis(1,5-dimethyl-4-phenylimidazole);iridium(3+);1-(2-methoxybenzene-6-id-1-yl)-3,5-dimethylpyrazole (CID 59661599) is bis(1,5-dimethyl-4-phenylimidazole);iridium(3+);1-(2-methoxybenzene-6-id-1-yl)-3,5-dimethylpyrazole.
What is the SMILES notation for bis(1,5-dimethyl-4-phenylimidazole);iridium(3+);1-(2-methoxybenzene-6-id-1-yl)-3,5-dimethylpyrazole?
The canonical SMILES for bis(1,5-dimethyl-4-phenylimidazole);iridium(3+);1-(2-methoxybenzene-6-id-1-yl)-3,5-dimethylpyrazole is COc1ccc[c-]c1-n1nc(C)cc1C.Cc1c(-c2[c-]cccc2)ncn1C.Cc1c(-c2[c-]cccc2)ncn1C.[Ir+3].
What is the InChIKey of bis(1,5-dimethyl-4-phenylimidazole);iridium(3+);1-(2-methoxybenzene-6-id-1-yl)-3,5-dimethylpyrazole?
The InChIKey is OUUFFZSIXKNDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N2O.2C11H11N2.Ir/c1-9-8-10(2)14(13-9)11-6-4-5-7-12(11)15-3;2*1-9-11(12-8-13(9)2)10-6-4-3-5-7-10;/h4-5,7-8H,1-3H3;2*3-6,8H,1-2H3;/q3*-1;+3.
What are the key properties of bis(1,5-dimethyl-4-phenylimidazole);iridium(3+);1-(2-methoxybenzene-6-id-1-yl)-3,5-dimethylpyrazole?
bis(1,5-dimethyl-4-phenylimidazole);iridium(3+);1-(2-methoxybenzene-6-id-1-yl)-3,5-dimethylpyrazole has a molecular weight of 735.91 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,5-dimethyl-4-phenylimidazole);iridium(3+);1-(2-methoxybenzene-6-id-1-yl)-3,5-dimethylpyrazole is sourced from PubChem (CID 59661599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).