iridium(3+);3-[1-(2-methylphenyl)imidazol-2-yl]-5-[2-[3-[2-[5-[1-(2-methylphenyl)imidazol-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]ethyl]-5-[2-[4-[1-(2-methylphenyl)imidazol-2-yl]imidazol-3-id-2-yl]ethyl]phenyl]ethyl]-1,2-diaza-4-azanidacyclopenta-2,5-diene

C49H43IrN14 — CID 58058998

IUPACiridium(3+);3-[1-(2-methylphenyl)imidazol-2-yl]-5-[2-[3-[2-[5-[1-(2-methylphenyl)imidazol-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]ethyl]-5-[2-[4-[1-(2-methylphenyl)imidazol-2-yl]imidazol-3-id-2-yl]ethyl]phenyl]ethyl]-1,2-diaza-4-azanidacyclopenta-2,5-diene
SMILESCc1ccccc1-n1ccnc1-c1cnc(CCc2cc(CCc3nnc(-c4nccn4-c4ccccc4C)[n-]3)cc(CCc3nnc(-c4nccn4-c4ccccc4C)[n-]3)c2)[n-]1.[Ir+3]
InChIInChI=1S/C49H43N14.Ir/c1-32-10-4-7-13-39(32)61-25-22-50-47(61)38-31-53-42(54-38)19-16-35-28-36(17-20-43-55-45(59-57-43)48-51-23-26-62(48)40-14-8-5-11-33(40)2)30-37(29-35)18-21-44-56-46(60-58-44)49-52-24-27-63(49)41-15-9-6-12-34(41)3;/h4-15,22-31H,16-21H2,1-3H3;/q-3;+3
InChIKeyACWLZSWLGZSOFU-UHFFFAOYSA-N
MW1020.20 g/mol
LogP7.37
Rot. Bonds15

About iridium(3+);3-[1-(2-methylphenyl)imidazol-2-yl]-5-[2-[3-[2-[5-[1-(2-methylphenyl)imidazol-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]ethyl]-5-[2-[4-[1-(2-methylphenyl)imidazol-2-yl]imidazol-3-id-2-yl]ethyl]phenyl]ethyl]-1,2-diaza-4-azanidacyclopenta-2,5-diene

iridium(3+);3-[1-(2-methylphenyl)imidazol-2-yl]-5-[2-[3-[2-[5-[1-(2-methylphenyl)imidazol-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]ethyl]-5-[2-[4-[1-(2-methylphenyl)imidazol-2-yl]imidazol-3-id-2-yl]ethyl]phenyl]ethyl]-1,2-diaza-4-azanidacyclopenta-2,5-diene (PubChem CID 58058998) has the molecular formula C49H43IrN14 and a molecular weight of 1020.20 g/mol. Its IUPAC name is iridium(3+);3-[1-(2-methylphenyl)imidazol-2-yl]-5-[2-[3-[2-[5-[1-(2-methylphenyl)imidazol-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]ethyl]-5-[2-[4-[1-(2-methylphenyl)imidazol-2-yl]imidazol-3-id-2-yl]ethyl]phenyl]ethyl]-1,2-diaza-4-azanidacyclopenta-2,5-diene.

Molecular Properties

Compound Nameiridium(3+);3-[1-(2-methylphenyl)imidazol-2-yl]-5-[2-[3-[2-[5-[1-(2-methylphenyl)imidazol-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]ethyl]-5-[2-[4-[1-(2-methylphenyl)imidazol-2-yl]imidazol-3-id-2-yl]ethyl]phenyl]ethyl]-1,2-diaza-4-azanidacyclopenta-2,5-diene
PubChem CID58058998
Molecular FormulaC49H43IrN14
Molecular Weight1020.20 g/mol
Exact Mass1020.34
IUPAC Nameiridium(3+);3-[1-(2-methylphenyl)imidazol-2-yl]-5-[2-[3-[2-[5-[1-(2-methylphenyl)imidazol-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]ethyl]-5-[2-[4-[1-(2-methylphenyl)imidazol-2-yl]imidazol-3-id-2-yl]ethyl]phenyl]ethyl]-1,2-diaza-4-azanidacyclopenta-2,5-diene
SMILESCc1ccccc1-n1ccnc1-c1cnc(CCc2cc(CCc3nnc(-c4nccn4-c4ccccc4C)[n-]3)cc(CCc3nnc(-c4nccn4-c4ccccc4C)[n-]3)c2)[n-]1.[Ir+3]
InChIInChI=1S/C49H43N14.Ir/c1-32-10-4-7-13-39(32)61-25-22-50-47(61)38-31-53-42(54-38)19-16-35-28-36(17-20-43-55-45(59-57-43)48-51-23-26-62(48)40-14-8-5-11-33(40)2)30-37(29-35)18-21-44-56-46(60-58-44)49-52-24-27-63(49)41-15-9-6-12-34(41)3;/h4-15,22-31H,16-21H2,1-3H3;/q-3;+3
InChIKeyACWLZSWLGZSOFU-UHFFFAOYSA-N
XLogP7.37
TPSA160.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.20
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze iridium(3+);3-[1-(2-methylphenyl)imidazol-2-yl]-5-[2-[3-[2-[5-[1-(2-methylphenyl)imidazol-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]ethyl]-5-[2-[4-[1-(2-methylphenyl)imidazol-2-yl]imidazol-3-id-2-yl]ethyl]phenyl]ethyl]-1,2-diaza-4-azanidacyclopenta-2,5-diene 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

4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]benzimidazole
CID 127053316
3-{[5-(5-ethylpyridin-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 50966407
bis(1-(2,4-dimethylbenzene-6-id-1-yl)-3-methyl-4,5-diphenyl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738331
iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;bis(1,4,5-triphenyl-3-phenyl-2H-imidazol-1-ium-2-ide)
CID 57738406
iridium;bis(1-methyl-4,5-diphenyl-3-phenyl-2H-imidazol-1-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738484
Bis(3-(4-fluorobenzene-6-id-1-yl)-1-methyl-5-(trifluoromethyl)pyrazole);iridium(3+);5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide
CID 58898684
1-Benzyl-4-phenylimidazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 59800443
N-[1,6-dimethyl-3-(3-methylphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-5-methyl-2-phenylimidazol-4-imine;N-[1,6-dimethyl-3-(trifluoromethyl)pyrazolo[5,1-c][1,2,4]triazol-7-yl]-2,5-diphenylimidazol-4-imine
CID 90702538
2-[1-fluoro-2-[5-[2-[2-[1-fluoro-2-(5H-imidazo[2,1-a]isoindol-2-yl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]ethyl]-8-methyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl]-5H-imidazo[2,1-a]isoindole
CID 123701571
1-[2,6-Di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);4-[2-[4-[2-[3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzene-4-id-1-yl]ethyl]phenyl]ethyl]-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 140686156
1-Methyl-2-(1-methylimidazol-2-yl)imidazole;bis(4-methyl-5-(2-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);osmium(2+)
CID 140775464
1-Methyl-2-(1-methylimidazol-2-yl)imidazole;bis(4-(2-methylpropyl)-5-phenyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);osmium(2+)
CID 140775499

Frequently Asked Questions

What is the IUPAC name of iridium(3+);3-[1-(2-methylphenyl)imidazol-2-yl]-5-[2-[3-[2-[5-[1-(2-methylphenyl)imidazol-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]ethyl]-5-[2-[4-[1-(2-methylphenyl)imidazol-2-yl]imidazol-3-id-2-yl]ethyl]phenyl]ethyl]-1,2-diaza-4-azanidacyclopenta-2,5-diene?
The IUPAC name of iridium(3+);3-[1-(2-methylphenyl)imidazol-2-yl]-5-[2-[3-[2-[5-[1-(2-methylphenyl)imidazol-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]ethyl]-5-[2-[4-[1-(2-methylphenyl)imidazol-2-yl]imidazol-3-id-2-yl]ethyl]phenyl]ethyl]-1,2-diaza-4-azanidacyclopenta-2,5-diene (CID 58058998) is iridium(3+);3-[1-(2-methylphenyl)imidazol-2-yl]-5-[2-[3-[2-[5-[1-(2-methylphenyl)imidazol-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]ethyl]-5-[2-[4-[1-(2-methylphenyl)imidazol-2-yl]imidazol-3-id-2-yl]ethyl]phenyl]ethyl]-1,2-diaza-4-azanidacyclopenta-2,5-diene.
What is the SMILES notation for iridium(3+);3-[1-(2-methylphenyl)imidazol-2-yl]-5-[2-[3-[2-[5-[1-(2-methylphenyl)imidazol-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]ethyl]-5-[2-[4-[1-(2-methylphenyl)imidazol-2-yl]imidazol-3-id-2-yl]ethyl]phenyl]ethyl]-1,2-diaza-4-azanidacyclopenta-2,5-diene?
The canonical SMILES for iridium(3+);3-[1-(2-methylphenyl)imidazol-2-yl]-5-[2-[3-[2-[5-[1-(2-methylphenyl)imidazol-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]ethyl]-5-[2-[4-[1-(2-methylphenyl)imidazol-2-yl]imidazol-3-id-2-yl]ethyl]phenyl]ethyl]-1,2-diaza-4-azanidacyclopenta-2,5-diene is Cc1ccccc1-n1ccnc1-c1cnc(CCc2cc(CCc3nnc(-c4nccn4-c4ccccc4C)[n-]3)cc(CCc3nnc(-c4nccn4-c4ccccc4C)[n-]3)c2)[n-]1.[Ir+3].
What is the InChIKey of iridium(3+);3-[1-(2-methylphenyl)imidazol-2-yl]-5-[2-[3-[2-[5-[1-(2-methylphenyl)imidazol-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]ethyl]-5-[2-[4-[1-(2-methylphenyl)imidazol-2-yl]imidazol-3-id-2-yl]ethyl]phenyl]ethyl]-1,2-diaza-4-azanidacyclopenta-2,5-diene?
The InChIKey is ACWLZSWLGZSOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H43N14.Ir/c1-32-10-4-7-13-39(32)61-25-22-50-47(61)38-31-53-42(54-38)19-16-35-28-36(17-20-43-55-45(59-57-43)48-51-23-26-62(48)40-14-8-5-11-33(40)2)30-37(29-35)18-21-44-56-46(60-58-44)49-52-24-27-63(49)41-15-9-6-12-34(41)3;/h4-15,22-31H,16-21H2,1-3H3;/q-3;+3.
What are the key properties of iridium(3+);3-[1-(2-methylphenyl)imidazol-2-yl]-5-[2-[3-[2-[5-[1-(2-methylphenyl)imidazol-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]ethyl]-5-[2-[4-[1-(2-methylphenyl)imidazol-2-yl]imidazol-3-id-2-yl]ethyl]phenyl]ethyl]-1,2-diaza-4-azanidacyclopenta-2,5-diene?
iridium(3+);3-[1-(2-methylphenyl)imidazol-2-yl]-5-[2-[3-[2-[5-[1-(2-methylphenyl)imidazol-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]ethyl]-5-[2-[4-[1-(2-methylphenyl)imidazol-2-yl]imidazol-3-id-2-yl]ethyl]phenyl]ethyl]-1,2-diaza-4-azanidacyclopenta-2,5-diene has a molecular weight of 1020.20 g/mol, XLogP of 7.37, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);3-[1-(2-methylphenyl)imidazol-2-yl]-5-[2-[3-[2-[5-[1-(2-methylphenyl)imidazol-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]ethyl]-5-[2-[4-[1-(2-methylphenyl)imidazol-2-yl]imidazol-3-id-2-yl]ethyl]phenyl]ethyl]-1,2-diaza-4-azanidacyclopenta-2,5-diene is sourced from PubChem (CID 58058998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).