iridium;2-phenylquinoline;1-phenyl-5-(2,4,6-trimethylphenyl)pyrazole

C33H27IrN3-2 — CID 157261228

IUPACiridium;2-phenylquinoline;1-phenyl-5-(2,4,6-trimethylphenyl)pyrazole
SMILESCc1cc(C)c(-c2ccnn2-c2[c-]cccc2)c(C)c1.[Ir].[c-]1ccccc1-c1ccc2ccccc2n1
InChIInChI=1S/C18H17N2.C15H10N.Ir/c1-13-11-14(2)18(15(3)12-13)17-9-10-19-20(17)16-7-5-4-6-8-16;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;/h4-7,9-12H,1-3H3;1-6,8-11H;/q2*-1;
InChIKeyRWUUYDHRZHGGPS-UHFFFAOYSA-N
MW657.82 g/mol
LogP7.96
Rot. Bonds3

About iridium;2-phenylquinoline;1-phenyl-5-(2,4,6-trimethylphenyl)pyrazole

iridium;2-phenylquinoline;1-phenyl-5-(2,4,6-trimethylphenyl)pyrazole (PubChem CID 157261228) has the molecular formula C33H27IrN3-2 and a molecular weight of 657.82 g/mol. Its IUPAC name is iridium;2-phenylquinoline;1-phenyl-5-(2,4,6-trimethylphenyl)pyrazole.

Molecular Properties

Compound Nameiridium;2-phenylquinoline;1-phenyl-5-(2,4,6-trimethylphenyl)pyrazole
PubChem CID157261228
Molecular FormulaC33H27IrN3-2
Molecular Weight657.82 g/mol
Exact Mass658.18
IUPAC Nameiridium;2-phenylquinoline;1-phenyl-5-(2,4,6-trimethylphenyl)pyrazole
SMILESCc1cc(C)c(-c2ccnn2-c2[c-]cccc2)c(C)c1.[Ir].[c-]1ccccc1-c1ccc2ccccc2n1
InChIInChI=1S/C18H17N2.C15H10N.Ir/c1-13-11-14(2)18(15(3)12-13)17-9-10-19-20(17)16-7-5-4-6-8-16;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;/h4-7,9-12H,1-3H3;1-6,8-11H;/q2*-1;
InChIKeyRWUUYDHRZHGGPS-UHFFFAOYSA-N
XLogP7.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.82
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 59824492
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CID 21044184
1-(2,6-dimethylphenyl)-2-phenylimidazole;iridium;2-phenylquinoline
CID 140663295
butan-2-ol;iridium;2-phenylquinoline
CID 155610243
benzene;2-[3-methyl-4-(3-methyl-6-phenyl-2-quinolin-2-yl-4-pyridinyl)-6-phenyl-2-pyridinyl]quinoline;bis(platinum(2+))
CID 23528042
iridium;pent-2-ene-2,4-diol;2-phenylquinoline
CID 146899847
3-chloro-5-phenyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium
CID 155646291
bis(2,4,6-trimethylphenyl)-[3-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenyl]borane
CID 140712688
3-(3,5-dimethylphenyl)-1-phenylpyrazole;iridium;2-phenylpyridine
CID 170539583
(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-phenylquinoline
CID 155627723
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-6-methylphenyl)pyridine;tris(iridium);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);2-(2-methylphenyl)quinoline;2-phenylquinoline;hexacyanide
CID 161279846

Frequently Asked Questions

What is the IUPAC name of iridium;2-phenylquinoline;1-phenyl-5-(2,4,6-trimethylphenyl)pyrazole?
The IUPAC name of iridium;2-phenylquinoline;1-phenyl-5-(2,4,6-trimethylphenyl)pyrazole (CID 157261228) is iridium;2-phenylquinoline;1-phenyl-5-(2,4,6-trimethylphenyl)pyrazole.
What is the SMILES notation for iridium;2-phenylquinoline;1-phenyl-5-(2,4,6-trimethylphenyl)pyrazole?
The canonical SMILES for iridium;2-phenylquinoline;1-phenyl-5-(2,4,6-trimethylphenyl)pyrazole is Cc1cc(C)c(-c2ccnn2-c2[c-]cccc2)c(C)c1.[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.
What is the InChIKey of iridium;2-phenylquinoline;1-phenyl-5-(2,4,6-trimethylphenyl)pyrazole?
The InChIKey is RWUUYDHRZHGGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N2.C15H10N.Ir/c1-13-11-14(2)18(15(3)12-13)17-9-10-19-20(17)16-7-5-4-6-8-16;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;/h4-7,9-12H,1-3H3;1-6,8-11H;/q2*-1;.
What are the key properties of iridium;2-phenylquinoline;1-phenyl-5-(2,4,6-trimethylphenyl)pyrazole?
iridium;2-phenylquinoline;1-phenyl-5-(2,4,6-trimethylphenyl)pyrazole has a molecular weight of 657.82 g/mol, XLogP of 7.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-phenylquinoline;1-phenyl-5-(2,4,6-trimethylphenyl)pyrazole is sourced from PubChem (CID 157261228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).