[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

C89H78IrN8O5-2 — CID 58099680

IUPAC[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
SMILESCCC(COC(=O)CCc1cccc(-n2c3ccc(-c4ccc5oc6ccc(-n7c8ccccc8c8ncccc87)cc6c5c4)cc3c3ncccc32)c1)CC(C)COC(=O)CCc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir]
InChIInChI=1S/C71H61N6O5.C18H17N2.Ir/c1-5-48(36-45(2)43-80-66(78)31-23-50-37-46(3)70(47(4)38-50)75-35-34-74-71(75)51-15-7-6-8-16-51)44-81-67(79)30-22-49-14-11-17-54(39-49)76-61-27-24-52(41-59(61)69-63(76)21-13-33-73-69)53-25-28-64-57(40-53)58-42-55(26-29-65(58)82-64)77-60-19-10-9-18-56(60)68-62(77)20-12-32-72-68;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h6-15,17-21,24-29,32-35,37-42,45,48H,5,22-23,30-31,36,43-44H2,1-4H3;4-7,9-12H,1-3H3;/q2*-1;
InChIKeyLLECSFWBZBQRSH-UHFFFAOYSA-N
MW1531.87 g/mol
LogP20.47
Rot. Bonds20

About [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

[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 (PubChem CID 58099680) has the molecular formula C89H78IrN8O5-2 and a molecular weight of 1531.87 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID58099680
Molecular FormulaC89H78IrN8O5-2
Molecular Weight1531.87 g/mol
Exact Mass1531.57
IUPAC Name[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
SMILESCCC(COC(=O)CCc1cccc(-n2c3ccc(-c4ccc5oc6ccc(-n7c8ccccc8c8ncccc87)cc6c5c4)cc3c3ncccc32)c1)CC(C)COC(=O)CCc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir]
InChIInChI=1S/C71H61N6O5.C18H17N2.Ir/c1-5-48(36-45(2)43-80-66(78)31-23-50-37-46(3)70(47(4)38-50)75-35-34-74-71(75)51-15-7-6-8-16-51)44-81-67(79)30-22-49-14-11-17-54(39-49)76-61-27-24-52(41-59(61)69-63(76)21-13-33-73-69)53-25-28-64-57(40-53)58-42-55(26-29-65(58)82-64)77-60-19-10-9-18-56(60)68-62(77)20-12-32-72-68;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h6-15,17-21,24-29,32-35,37-42,45,48H,5,22-23,30-31,36,43-44H2,1-4H3;4-7,9-12H,1-3H3;/q2*-1;
InChIKeyLLECSFWBZBQRSH-UHFFFAOYSA-N
XLogP20.47
TPSA137.02 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001531.87
LogP ≤ 520.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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-methylbutyl 3-[2-[9-[6-[3-(3-phenylcarbazol-9-yl)phenyl]dibenzothiophen-2-yl]carbazol-3-yl]phenyl]propanoate;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 158583869
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
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
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
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
iridium(3+);5-[3-methyl-4-(2-methyl-4-pyrido[3,2-b]indol-5-ylphenyl)phenyl]-8-[7-[9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]-5-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]octan-3-yl]pyrido[3,2-b]indole;5-methyl-2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 59196729
3-[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]-9-phenylcarbazole;8-[3-[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tetrakis(iridium);5-(2-phenylimidazol-1-yl)pyrido[3,2-b]indole;9-phenyl-3-(2-phenylimidazol-1-yl)carbazole
CID 160999388
tris(1-[2,6-dimethyl-4-(8-methyldibenzofuran-2-yl)phenyl]-2-phenylimidazole);iridium(3+)
CID 58947408
iridium(3+);tris(5-phenyl-8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-7H-pyrido[3,2-b]indol-7-ide)
CID 59348225
iridium;oxalic acid;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 153499828
2-(3H-dibenzofuran-3-id-2-yl)-1-(2,6-dimethylphenyl)imidazole;3-[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]-N,N-diphenylaniline;8-[3-[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;1-(2,6-dimethylphenyl)-2-phenylimidazole;1-(4-ethenyl-2,6-dimethylphenyl)-2-phenylimidazole;pentakis(iridium);4-[1-(4-methoxy-2,6-dimethylphenyl)imidazol-2-yl]-3H-pyridin-3-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 161262943
2-[3,5-di(carbazol-9-yl)phenyl]-4-[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]hexane-2,4-diol;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)
CID 58947547

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC(COC(=O)CCc1cccc(-n2c3ccc(-c4ccc5oc6ccc(-n7c8ccccc8c8ncccc87)cc6c5c4)cc3c3ncccc32)c1)CC(C)COC(=O)CCc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir].
What is the InChIKey of [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?
The InChIKey is LLECSFWBZBQRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H61N6O5.C18H17N2.Ir/c1-5-48(36-45(2)43-80-66(78)31-23-50-37-46(3)70(47(4)38-50)75-35-34-74-71(75)51-15-7-6-8-16-51)44-81-67(79)30-22-49-14-11-17-54(39-49)76-61-27-24-52(41-59(61)69-63(76)21-13-33-73-69)53-25-28-64-57(40-53)58-42-55(26-29-65(58)82-64)77-60-19-10-9-18-56(60)68-62(77)20-12-32-72-68;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h6-15,17-21,24-29,32-35,37-42,45,48H,5,22-23,30-31,36,43-44H2,1-4H3;4-7,9-12H,1-3H3;/q2*-1;.
What are the key properties of [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?
[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 has a molecular weight of 1531.87 g/mol, XLogP of 20.47, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 58099680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).