iridium(3+);2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;3-phenyl-1-phenyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-benzimidazol-3-ium-2-ide

C60H58IrN4+ — CID 176585770

IUPACiridium(3+);2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;3-phenyl-1-phenyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-benzimidazol-3-ium-2-ide
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC1(C)CCC(C)(C)c2cc(-c3cccc4c3[n+](-c3ccccc3)[c-]n4-c3[c-]cccc3)ccc21.[Ir+3]
InChIInChI=1S/C33H31N2.C27H27N2.Ir/c1-32(2)20-21-33(3,4)29-22-24(18-19-28(29)32)27-16-11-17-30-31(27)35(26-14-9-6-10-15-26)23-34(30)25-12-7-5-8-13-25;1-19(2)24-17-23(21-11-7-5-8-12-21)18-25(20(3)4)26(24)29-16-15-28-27(29)22-13-9-6-10-14-22;/h5-12,14-19,22H,20-21H2,1-4H3;5-13,15-20H,1-4H3;/q2*-1;+3
InChIKeyRQGLZZUPKNGAJY-UHFFFAOYSA-N
MW1027.37 g/mol
LogP14.77
Rot. Bonds8

About iridium(3+);2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;3-phenyl-1-phenyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-benzimidazol-3-ium-2-ide

iridium(3+);2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;3-phenyl-1-phenyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-benzimidazol-3-ium-2-ide (PubChem CID 176585770) has the molecular formula C60H58IrN4+ and a molecular weight of 1027.37 g/mol. Its IUPAC name is iridium(3+);2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;3-phenyl-1-phenyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-benzimidazol-3-ium-2-ide.

Molecular Properties

Compound Nameiridium(3+);2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;3-phenyl-1-phenyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-benzimidazol-3-ium-2-ide
PubChem CID176585770
Molecular FormulaC60H58IrN4+
Molecular Weight1027.37 g/mol
Exact Mass1027.43
IUPAC Nameiridium(3+);2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;3-phenyl-1-phenyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-benzimidazol-3-ium-2-ide
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC1(C)CCC(C)(C)c2cc(-c3cccc4c3[n+](-c3ccccc3)[c-]n4-c3[c-]cccc3)ccc21.[Ir+3]
InChIInChI=1S/C33H31N2.C27H27N2.Ir/c1-32(2)20-21-33(3,4)29-22-24(18-19-28(29)32)27-16-11-17-30-31(27)35(26-14-9-6-10-15-26)23-34(30)25-12-7-5-8-13-25;1-19(2)24-17-23(21-11-7-5-8-12-21)18-25(20(3)4)26(24)29-16-15-28-27(29)22-13-9-6-10-14-22;/h5-12,14-19,22H,20-21H2,1-4H3;5-13,15-20H,1-4H3;/q2*-1;+3
InChIKeyRQGLZZUPKNGAJY-UHFFFAOYSA-N
XLogP14.77
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.37
LogP ≤ 514.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze iridium(3+);2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;3-phenyl-1-phenyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-benzimidazol-3-ium-2-ide with MolForge

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Related Compounds

iridium;1-phenyl-2-phenylbenzimidazole;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole
CID 58175662
2-[3-[3,5-bis(4-tert-butylphenyl)-2-methylphenyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)imidazole;1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;1-(2,6-dimethylphenyl)-2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]imidazole;tris(iridium)
CID 161273432
bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+);2-phenylpyridine
CID 170539461
tris(1-[2-(2,6-dimethylphenyl)-6-propan-2-ylphenyl]-2-phenylimidazole);iridium(3+)
CID 86292659
1-(2,6-dicyclohexyl-4-phenylphenyl)-2-(4-fluorobenzene-6-id-1-yl)imidazole;1-[4-(3,5-diphenylphenyl)-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;2-(4-fluorobenzene-6-id-1-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;tetrakis(iridium);2-phenyl-1-[4-(3-phenylphenyl)-2,6-di(propan-2-yl)phenyl]imidazole
CID 162032684
iridium(3+);tris(1-(2-pentan-2-yl-6-phenylphenyl)-2-phenylimidazole)
CID 86292853
8-[3,5-bis(4-tert-butylphenyl)-2,6-dimethylphenyl]-1-(2,6-dimethylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium;1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;1-(2,6-dimethylphenyl)-2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]imidazole;bis(iridium)
CID 160674012
1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;pentakis(1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole);bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);pentakis(iridium);bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole)
CID 157479785
1-[2,6-dicyclopentyl-4-(4-propan-2-ylphenyl)phenyl]-2-phenylimidazole;iridium
CID 58175683
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
1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);9-methyl-7-phenyl-8H-purin-8-ide
CID 58556384
3-(2,9-dihydrofluoren-2-id-1-yl)-1-(1,1,1,2-tetradeuteriopropan-2-yl)-2,3-dihydropyrrol-2-ide;3-(2,9-dihydrofluoren-2-id-1-yl)-1-(2,2,2-trideuterioethyl)-2,3-dihydropyrrol-2-ide;bis(iridium(3+));bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole)
CID 159407769

Frequently Asked Questions

What is the IUPAC name of iridium(3+);2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;3-phenyl-1-phenyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-benzimidazol-3-ium-2-ide?
The IUPAC name of iridium(3+);2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;3-phenyl-1-phenyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-benzimidazol-3-ium-2-ide (CID 176585770) is iridium(3+);2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;3-phenyl-1-phenyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-benzimidazol-3-ium-2-ide.
What is the SMILES notation for iridium(3+);2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;3-phenyl-1-phenyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-benzimidazol-3-ium-2-ide?
The canonical SMILES for iridium(3+);2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;3-phenyl-1-phenyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-benzimidazol-3-ium-2-ide is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC1(C)CCC(C)(C)c2cc(-c3cccc4c3[n+](-c3ccccc3)[c-]n4-c3[c-]cccc3)ccc21.[Ir+3].
What is the InChIKey of iridium(3+);2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;3-phenyl-1-phenyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-benzimidazol-3-ium-2-ide?
The InChIKey is RQGLZZUPKNGAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N2.C27H27N2.Ir/c1-32(2)20-21-33(3,4)29-22-24(18-19-28(29)32)27-16-11-17-30-31(27)35(26-14-9-6-10-15-26)23-34(30)25-12-7-5-8-13-25;1-19(2)24-17-23(21-11-7-5-8-12-21)18-25(20(3)4)26(24)29-16-15-28-27(29)22-13-9-6-10-14-22;/h5-12,14-19,22H,20-21H2,1-4H3;5-13,15-20H,1-4H3;/q2*-1;+3.
What are the key properties of iridium(3+);2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;3-phenyl-1-phenyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-benzimidazol-3-ium-2-ide?
iridium(3+);2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;3-phenyl-1-phenyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-benzimidazol-3-ium-2-ide has a molecular weight of 1027.37 g/mol, XLogP of 14.77, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;3-phenyl-1-phenyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-benzimidazol-3-ium-2-ide is sourced from PubChem (CID 176585770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).