iridium(3+);tris(1-(2-pentan-2-yl-6-phenylphenyl)-2-phenylimidazole)

C78H75IrN6 — CID 86292853

IUPACiridium(3+);tris(1-(2-pentan-2-yl-6-phenylphenyl)-2-phenylimidazole)
SMILESCCCC(C)c1cccc(-c2ccccc2)c1-n1ccnc1-c1[c-]cccc1.CCCC(C)c1cccc(-c2ccccc2)c1-n1ccnc1-c1[c-]cccc1.CCCC(C)c1cccc(-c2ccccc2)c1-n1ccnc1-c1[c-]cccc1.[Ir+3]
InChIInChI=1S/3C26H25N2.Ir/c3*1-3-11-20(2)23-16-10-17-24(21-12-6-4-7-13-21)25(23)28-19-18-27-26(28)22-14-8-5-9-15-22;/h3*4-10,12-14,16-20H,3,11H2,1-2H3;/q3*-1;+3
InChIKeyPRUBEWZXHGIPBF-UHFFFAOYSA-N
MW1288.72 g/mol
LogP20.73
Rot. Bonds18

About iridium(3+);tris(1-(2-pentan-2-yl-6-phenylphenyl)-2-phenylimidazole)

iridium(3+);tris(1-(2-pentan-2-yl-6-phenylphenyl)-2-phenylimidazole) (PubChem CID 86292853) has the molecular formula C78H75IrN6 and a molecular weight of 1288.72 g/mol. Its IUPAC name is iridium(3+);tris(1-(2-pentan-2-yl-6-phenylphenyl)-2-phenylimidazole).

Molecular Properties

Compound Nameiridium(3+);tris(1-(2-pentan-2-yl-6-phenylphenyl)-2-phenylimidazole)
PubChem CID86292853
Molecular FormulaC78H75IrN6
Molecular Weight1288.72 g/mol
Exact Mass1288.57
IUPAC Nameiridium(3+);tris(1-(2-pentan-2-yl-6-phenylphenyl)-2-phenylimidazole)
SMILESCCCC(C)c1cccc(-c2ccccc2)c1-n1ccnc1-c1[c-]cccc1.CCCC(C)c1cccc(-c2ccccc2)c1-n1ccnc1-c1[c-]cccc1.CCCC(C)c1cccc(-c2ccccc2)c1-n1ccnc1-c1[c-]cccc1.[Ir+3]
InChIInChI=1S/3C26H25N2.Ir/c3*1-3-11-20(2)23-16-10-17-24(21-12-6-4-7-13-21)25(23)28-19-18-27-26(28)22-14-8-5-9-15-22;/h3*4-10,12-14,16-20H,3,11H2,1-2H3;/q3*-1;+3
InChIKeyPRUBEWZXHGIPBF-UHFFFAOYSA-N
XLogP20.73
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001288.72
LogP ≤ 520.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tris(1-[2-(2,6-dimethylphenyl)-6-propan-2-ylphenyl]-2-phenylimidazole);iridium(3+)
CID 86292659
bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+);2-phenylpyridine
CID 170539461
1-(2,6-dimethylphenyl)-2-phenylimidazole;platinum
CID 58162919
1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylimidazole;iridium
CID 59546936
5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium
CID 162493991
iridium(3+);tris(1-phenyl-2-phenylimidazole)
CID 58401377
1-(2,6-diethyl-3,5-diphenylphenyl)-2-phenylimidazole;1-(2,6-diethyl-3-phenylphenyl)-2-phenylimidazole;1-[3,5-diphenyl-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;tetrakis(iridium);2-phenyl-1-[3-phenyl-2,6-di(propan-2-yl)phenyl]imidazole
CID 158528465
butan-2-ol;1-(2,6-dimethylphenyl)-2-phenylimidazole;iridium
CID 155610263
1-(2,6-dicyclopentyl-3-phenylphenyl)-2-phenylimidazole;iridium
CID 58175627
2-(2,3,4,5,6-pentadeuteriophenyl)-1-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-propan-2-ylphenyl]imidazole
CID 118944080
iridium(3+);N-[4-[4-[N-naphthalen-1-yl-4-[4-[4-[1-(2,3,4,5,6-pentamethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine;bis(1-(2,3,4,5,6-pentamethylphenyl)-2-phenylimidazole)
CID 58947471
iridium;1-phenyl-2-phenylbenzimidazole;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole
CID 58175662

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(1-(2-pentan-2-yl-6-phenylphenyl)-2-phenylimidazole)?
The IUPAC name of iridium(3+);tris(1-(2-pentan-2-yl-6-phenylphenyl)-2-phenylimidazole) (CID 86292853) is iridium(3+);tris(1-(2-pentan-2-yl-6-phenylphenyl)-2-phenylimidazole).
What is the SMILES notation for iridium(3+);tris(1-(2-pentan-2-yl-6-phenylphenyl)-2-phenylimidazole)?
The canonical SMILES for iridium(3+);tris(1-(2-pentan-2-yl-6-phenylphenyl)-2-phenylimidazole) is CCCC(C)c1cccc(-c2ccccc2)c1-n1ccnc1-c1[c-]cccc1.CCCC(C)c1cccc(-c2ccccc2)c1-n1ccnc1-c1[c-]cccc1.CCCC(C)c1cccc(-c2ccccc2)c1-n1ccnc1-c1[c-]cccc1.[Ir+3].
What is the InChIKey of iridium(3+);tris(1-(2-pentan-2-yl-6-phenylphenyl)-2-phenylimidazole)?
The InChIKey is PRUBEWZXHGIPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C26H25N2.Ir/c3*1-3-11-20(2)23-16-10-17-24(21-12-6-4-7-13-21)25(23)28-19-18-27-26(28)22-14-8-5-9-15-22;/h3*4-10,12-14,16-20H,3,11H2,1-2H3;/q3*-1;+3.
What are the key properties of iridium(3+);tris(1-(2-pentan-2-yl-6-phenylphenyl)-2-phenylimidazole)?
iridium(3+);tris(1-(2-pentan-2-yl-6-phenylphenyl)-2-phenylimidazole) has a molecular weight of 1288.72 g/mol, XLogP of 20.73, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(1-(2-pentan-2-yl-6-phenylphenyl)-2-phenylimidazole) is sourced from PubChem (CID 86292853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).