tris(1-[2,6-dimethyl-4-(8-methyldibenzofuran-2-yl)phenyl]-2-phenylimidazole);iridium(3+)

C90H69IrN6O3 — CID 58947408

IUPACtris(1-[2,6-dimethyl-4-(8-methyldibenzofuran-2-yl)phenyl]-2-phenylimidazole);iridium(3+)
SMILESCc1ccc2oc3ccc(-c4cc(C)c(-n5ccnc5-c5[c-]cccc5)c(C)c4)cc3c2c1.Cc1ccc2oc3ccc(-c4cc(C)c(-n5ccnc5-c5[c-]cccc5)c(C)c4)cc3c2c1.Cc1ccc2oc3ccc(-c4cc(C)c(-n5ccnc5-c5[c-]cccc5)c(C)c4)cc3c2c1.[Ir+3]
InChIInChI=1S/3C30H23N2O.Ir/c3*1-19-9-11-27-25(15-19)26-18-23(10-12-28(26)33-27)24-16-20(2)29(21(3)17-24)32-14-13-31-30(32)22-7-5-4-6-8-22;/h3*4-7,9-18H,1-3H3;/q3*-1;+3
InChIKeyNQWJPQXZNMKCLO-UHFFFAOYSA-N
MW1474.80 g/mol
LogP23.49
Rot. Bonds9

About tris(1-[2,6-dimethyl-4-(8-methyldibenzofuran-2-yl)phenyl]-2-phenylimidazole);iridium(3+)

tris(1-[2,6-dimethyl-4-(8-methyldibenzofuran-2-yl)phenyl]-2-phenylimidazole);iridium(3+) (PubChem CID 58947408) has the molecular formula C90H69IrN6O3 and a molecular weight of 1474.80 g/mol. Its IUPAC name is tris(1-[2,6-dimethyl-4-(8-methyldibenzofuran-2-yl)phenyl]-2-phenylimidazole);iridium(3+).

Molecular Properties

Compound Nametris(1-[2,6-dimethyl-4-(8-methyldibenzofuran-2-yl)phenyl]-2-phenylimidazole);iridium(3+)
PubChem CID58947408
Molecular FormulaC90H69IrN6O3
Molecular Weight1474.80 g/mol
Exact Mass1474.51
IUPAC Nametris(1-[2,6-dimethyl-4-(8-methyldibenzofuran-2-yl)phenyl]-2-phenylimidazole);iridium(3+)
SMILESCc1ccc2oc3ccc(-c4cc(C)c(-n5ccnc5-c5[c-]cccc5)c(C)c4)cc3c2c1.Cc1ccc2oc3ccc(-c4cc(C)c(-n5ccnc5-c5[c-]cccc5)c(C)c4)cc3c2c1.Cc1ccc2oc3ccc(-c4cc(C)c(-n5ccnc5-c5[c-]cccc5)c(C)c4)cc3c2c1.[Ir+3]
InChIInChI=1S/3C30H23N2O.Ir/c3*1-19-9-11-27-25(15-19)26-18-23(10-12-28(26)33-27)24-16-20(2)29(21(3)17-24)32-14-13-31-30(32)22-7-5-4-6-8-22;/h3*4-7,9-18H,1-3H3;/q3*-1;+3
InChIKeyNQWJPQXZNMKCLO-UHFFFAOYSA-N
XLogP23.49
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001474.80
LogP ≤ 523.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butan-2-ylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;9-[8-[3-butan-2-yl-5-(8-carbazol-9-yldibenzofuran-2-yl)phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)
CID 159593461
9-[8-[3-(8-carbazol-9-yldibenzofuran-2-yl)-5-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)
CID 58099636
1-(2,6-dimethylphenyl)-2-phenylimidazole;platinum
CID 58162919
iridium;oxalic acid;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 153499828
1-(2,6-dimethyl-4-phenoxyphenyl)-2-phenylimidazole;iridium
CID 58947249
8-[3-[9-([1]benzofuro[3,2-b]pyridin-8-yl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-b]pyridine;9-[3-(8-carbazol-9-yldibenzofuran-2-yl)phenyl]carbazole;iridium;N-[4-[4-[N-naphthalen-1-yl-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]naphthalen-1-amine;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 158287968
1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium
CID 58400868
3-(8-butan-2-yloxydibenzofuran-2-yl)-9-[3-[3-[8-[2-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]dibenzofuran-2-yl]carbazol-9-yl]phenyl]carbazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]pyridine
CID 58501599
iridium(3+);tris(1-phenyl-2-phenylimidazole)
CID 58401377
5-[3,5-bis(8-carbazol-9-yldibenzofuran-2-yl)phenyl]-3-[4-[1-(2,3,4,5,6-pentamethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexane-2,4-diol;iridium(3+);bis(2-(4-methylbenzene-6-id-1-yl)-1-(2,3,4,5,6-pentamethylphenyl)imidazole)
CID 59196782
butan-2-ol;1-(2,6-dimethylphenyl)-2-phenylimidazole;iridium
CID 155610263
[5-[3-[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]propanoyloxy]-2-ethyl-4-methylpentyl] 3-[3-[8-(8-pyrido[3,2-b]indol-5-yldibenzofuran-2-yl)pyrido[3,2-b]indol-5-yl]phenyl]propanoate;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 58099680

Frequently Asked Questions

What is the IUPAC name of tris(1-[2,6-dimethyl-4-(8-methyldibenzofuran-2-yl)phenyl]-2-phenylimidazole);iridium(3+)?
The IUPAC name of tris(1-[2,6-dimethyl-4-(8-methyldibenzofuran-2-yl)phenyl]-2-phenylimidazole);iridium(3+) (CID 58947408) is tris(1-[2,6-dimethyl-4-(8-methyldibenzofuran-2-yl)phenyl]-2-phenylimidazole);iridium(3+).
What is the SMILES notation for tris(1-[2,6-dimethyl-4-(8-methyldibenzofuran-2-yl)phenyl]-2-phenylimidazole);iridium(3+)?
The canonical SMILES for tris(1-[2,6-dimethyl-4-(8-methyldibenzofuran-2-yl)phenyl]-2-phenylimidazole);iridium(3+) is Cc1ccc2oc3ccc(-c4cc(C)c(-n5ccnc5-c5[c-]cccc5)c(C)c4)cc3c2c1.Cc1ccc2oc3ccc(-c4cc(C)c(-n5ccnc5-c5[c-]cccc5)c(C)c4)cc3c2c1.Cc1ccc2oc3ccc(-c4cc(C)c(-n5ccnc5-c5[c-]cccc5)c(C)c4)cc3c2c1.[Ir+3].
What is the InChIKey of tris(1-[2,6-dimethyl-4-(8-methyldibenzofuran-2-yl)phenyl]-2-phenylimidazole);iridium(3+)?
The InChIKey is NQWJPQXZNMKCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C30H23N2O.Ir/c3*1-19-9-11-27-25(15-19)26-18-23(10-12-28(26)33-27)24-16-20(2)29(21(3)17-24)32-14-13-31-30(32)22-7-5-4-6-8-22;/h3*4-7,9-18H,1-3H3;/q3*-1;+3.
What are the key properties of tris(1-[2,6-dimethyl-4-(8-methyldibenzofuran-2-yl)phenyl]-2-phenylimidazole);iridium(3+)?
tris(1-[2,6-dimethyl-4-(8-methyldibenzofuran-2-yl)phenyl]-2-phenylimidazole);iridium(3+) has a molecular weight of 1474.80 g/mol, XLogP of 23.49, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-[2,6-dimethyl-4-(8-methyldibenzofuran-2-yl)phenyl]-2-phenylimidazole);iridium(3+) is sourced from PubChem (CID 58947408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).