4-[2-[3,5-bis[2-[2-(3H-dibenzofuran-3-id-4-yl)-1-(2-methylphenyl)imidazol-4-yl]ethyl]phenyl]ethyl]-2-(3H-dibenzofuran-3-id-4-yl)-1-(2-methylphenyl)imidazole;iridium(3+)

C78H57IrN6O3 — CID 58059069

IUPAC4-[2-[3,5-bis[2-[2-(3H-dibenzofuran-3-id-4-yl)-1-(2-methylphenyl)imidazol-4-yl]ethyl]phenyl]ethyl]-2-(3H-dibenzofuran-3-id-4-yl)-1-(2-methylphenyl)imidazole;iridium(3+)
SMILESCc1ccccc1-n1cc(CCc2cc(CCc3cn(-c4ccccc4C)c(-c4[c-]ccc5c4oc4ccccc45)n3)cc(CCc3cn(-c4ccccc4C)c(-c4[c-]ccc5c4oc4ccccc45)n3)c2)nc1-c1[c-]ccc2c1oc1ccccc12.[Ir+3]
InChIInChI=1S/C78H57N6O3.Ir/c1-49-19-4-10-31-67(49)82-46-55(79-76(82)64-28-16-25-61-58-22-7-13-34-70(58)85-73(61)64)40-37-52-43-53(38-41-56-47-83(68-32-11-5-20-50(68)2)77(80-56)65-29-17-26-62-59-23-8-14-35-71(59)86-74(62)65)45-54(44-52)39-42-57-48-84(69-33-12-6-21-51(69)3)78(81-57)66-30-18-27-63-60-24-9-15-36-72(60)87-75(63)66;/h4-27,31-36,43-48H,37-42H2,1-3H3;/q-3;+3
InChIKeyFQXFECYJQSRWKC-UHFFFAOYSA-N
MW1318.57 g/mol
LogP18.62
Rot. Bonds15

About 4-[2-[3,5-bis[2-[2-(3H-dibenzofuran-3-id-4-yl)-1-(2-methylphenyl)imidazol-4-yl]ethyl]phenyl]ethyl]-2-(3H-dibenzofuran-3-id-4-yl)-1-(2-methylphenyl)imidazole;iridium(3+)

4-[2-[3,5-bis[2-[2-(3H-dibenzofuran-3-id-4-yl)-1-(2-methylphenyl)imidazol-4-yl]ethyl]phenyl]ethyl]-2-(3H-dibenzofuran-3-id-4-yl)-1-(2-methylphenyl)imidazole;iridium(3+) (PubChem CID 58059069) has the molecular formula C78H57IrN6O3 and a molecular weight of 1318.57 g/mol. Its IUPAC name is 4-[2-[3,5-bis[2-[2-(3H-dibenzofuran-3-id-4-yl)-1-(2-methylphenyl)imidazol-4-yl]ethyl]phenyl]ethyl]-2-(3H-dibenzofuran-3-id-4-yl)-1-(2-methylphenyl)imidazole;iridium(3+).

Molecular Properties

Compound Name4-[2-[3,5-bis[2-[2-(3H-dibenzofuran-3-id-4-yl)-1-(2-methylphenyl)imidazol-4-yl]ethyl]phenyl]ethyl]-2-(3H-dibenzofuran-3-id-4-yl)-1-(2-methylphenyl)imidazole;iridium(3+)
PubChem CID58059069
Molecular FormulaC78H57IrN6O3
Molecular Weight1318.57 g/mol
Exact Mass1318.41
IUPAC Name4-[2-[3,5-bis[2-[2-(3H-dibenzofuran-3-id-4-yl)-1-(2-methylphenyl)imidazol-4-yl]ethyl]phenyl]ethyl]-2-(3H-dibenzofuran-3-id-4-yl)-1-(2-methylphenyl)imidazole;iridium(3+)
SMILESCc1ccccc1-n1cc(CCc2cc(CCc3cn(-c4ccccc4C)c(-c4[c-]ccc5c4oc4ccccc45)n3)cc(CCc3cn(-c4ccccc4C)c(-c4[c-]ccc5c4oc4ccccc45)n3)c2)nc1-c1[c-]ccc2c1oc1ccccc12.[Ir+3]
InChIInChI=1S/C78H57N6O3.Ir/c1-49-19-4-10-31-67(49)82-46-55(79-76(82)64-28-16-25-61-58-22-7-13-34-70(58)85-73(61)64)40-37-52-43-53(38-41-56-47-83(68-32-11-5-20-50(68)2)77(80-56)65-29-17-26-62-59-23-8-14-35-71(59)86-74(62)65)45-54(44-52)39-42-57-48-84(69-33-12-6-21-51(69)3)78(81-57)66-30-18-27-63-60-24-9-15-36-72(60)87-75(63)66;/h4-27,31-36,43-48H,37-42H2,1-3H3;/q-3;+3
InChIKeyFQXFECYJQSRWKC-UHFFFAOYSA-N
XLogP18.62
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001318.57
LogP ≤ 518.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[2-[3,5-bis[2-[2-(3H-dibenzofuran-3-id-4-yl)-1-(2-methylphenyl)imidazol-4-yl]ethyl]phenyl]ethyl]-2-(3H-dibenzofuran-3-id-4-yl)-1-(2-methylphenyl)imidazole;iridium(3+) with MolForge

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Related Compounds

5-Dibenzofuran-4-ylimidazo[1,2-a]pyridine
CID 46942625
46-Ethyl-25,40-dimethoxy-22,29,46-triaza-19,32-diazonianonacyclo[32.2.2.214,17.224,27.13,7.16,9.18,12.119,22.129,32]heptatetraconta-1(36),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24(41),25,27(40),32(39),34,37-octadecaene-2,13-dione dibromide
CID 44578351
1-(2-Dibenzofuran-4-yl-6-propan-2-ylphenyl)-2-(4-fluorophenyl)imidazole
CID 144582835
2-(7,9-Difluoro-2-methyldibenzofuran-3-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium
CID 148531447
2-(7,9-Difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium
CID 153464294
2-(1,7-Difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium
CID 153464314
2-(7,9-Difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium
CID 153464370
1-(2,6-Diphenylphenyl)-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylimidazol-3-ium
CID 153464475
2-(7-Fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium
CID 153464493
2-(7-Fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium
CID 153464512
1-(2,6-Diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylimidazol-3-ium
CID 153464537
1-(2,6-Diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-2-yl)-3-methylimidazol-3-ium
CID 153464559

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-bis[2-[2-(3H-dibenzofuran-3-id-4-yl)-1-(2-methylphenyl)imidazol-4-yl]ethyl]phenyl]ethyl]-2-(3H-dibenzofuran-3-id-4-yl)-1-(2-methylphenyl)imidazole;iridium(3+)?
The IUPAC name of 4-[2-[3,5-bis[2-[2-(3H-dibenzofuran-3-id-4-yl)-1-(2-methylphenyl)imidazol-4-yl]ethyl]phenyl]ethyl]-2-(3H-dibenzofuran-3-id-4-yl)-1-(2-methylphenyl)imidazole;iridium(3+) (CID 58059069) is 4-[2-[3,5-bis[2-[2-(3H-dibenzofuran-3-id-4-yl)-1-(2-methylphenyl)imidazol-4-yl]ethyl]phenyl]ethyl]-2-(3H-dibenzofuran-3-id-4-yl)-1-(2-methylphenyl)imidazole;iridium(3+).
What is the SMILES notation for 4-[2-[3,5-bis[2-[2-(3H-dibenzofuran-3-id-4-yl)-1-(2-methylphenyl)imidazol-4-yl]ethyl]phenyl]ethyl]-2-(3H-dibenzofuran-3-id-4-yl)-1-(2-methylphenyl)imidazole;iridium(3+)?
The canonical SMILES for 4-[2-[3,5-bis[2-[2-(3H-dibenzofuran-3-id-4-yl)-1-(2-methylphenyl)imidazol-4-yl]ethyl]phenyl]ethyl]-2-(3H-dibenzofuran-3-id-4-yl)-1-(2-methylphenyl)imidazole;iridium(3+) is Cc1ccccc1-n1cc(CCc2cc(CCc3cn(-c4ccccc4C)c(-c4[c-]ccc5c4oc4ccccc45)n3)cc(CCc3cn(-c4ccccc4C)c(-c4[c-]ccc5c4oc4ccccc45)n3)c2)nc1-c1[c-]ccc2c1oc1ccccc12.[Ir+3].
What is the InChIKey of 4-[2-[3,5-bis[2-[2-(3H-dibenzofuran-3-id-4-yl)-1-(2-methylphenyl)imidazol-4-yl]ethyl]phenyl]ethyl]-2-(3H-dibenzofuran-3-id-4-yl)-1-(2-methylphenyl)imidazole;iridium(3+)?
The InChIKey is FQXFECYJQSRWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H57N6O3.Ir/c1-49-19-4-10-31-67(49)82-46-55(79-76(82)64-28-16-25-61-58-22-7-13-34-70(58)85-73(61)64)40-37-52-43-53(38-41-56-47-83(68-32-11-5-20-50(68)2)77(80-56)65-29-17-26-62-59-23-8-14-35-71(59)86-74(62)65)45-54(44-52)39-42-57-48-84(69-33-12-6-21-51(69)3)78(81-57)66-30-18-27-63-60-24-9-15-36-72(60)87-75(63)66;/h4-27,31-36,43-48H,37-42H2,1-3H3;/q-3;+3.
What are the key properties of 4-[2-[3,5-bis[2-[2-(3H-dibenzofuran-3-id-4-yl)-1-(2-methylphenyl)imidazol-4-yl]ethyl]phenyl]ethyl]-2-(3H-dibenzofuran-3-id-4-yl)-1-(2-methylphenyl)imidazole;iridium(3+)?
4-[2-[3,5-bis[2-[2-(3H-dibenzofuran-3-id-4-yl)-1-(2-methylphenyl)imidazol-4-yl]ethyl]phenyl]ethyl]-2-(3H-dibenzofuran-3-id-4-yl)-1-(2-methylphenyl)imidazole;iridium(3+) has a molecular weight of 1318.57 g/mol, XLogP of 18.62, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,5-bis[2-[2-(3H-dibenzofuran-3-id-4-yl)-1-(2-methylphenyl)imidazol-4-yl]ethyl]phenyl]ethyl]-2-(3H-dibenzofuran-3-id-4-yl)-1-(2-methylphenyl)imidazole;iridium(3+) is sourced from PubChem (CID 58059069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).