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

C55H54F3IrN6 — CID 140686156

IUPAC1-[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
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CCCc1nc(-c2[c-]ccc(CCc3ccc(CCc4ccnc(-c5[c-]cc(C(F)(F)F)cc5)c4)cc3)c2)n(C)n1.[Ir+3]
InChIInChI=1S/C34H31F3N4.C21H23N2.Ir/c1-3-5-32-39-33(41(2)40-32)29-7-4-6-26(22-29)14-12-24-8-10-25(11-9-24)13-15-27-20-21-38-31(23-27)28-16-18-30(19-17-28)34(35,36)37;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;/h4,6,8-11,16,18-23H,3,5,12-15H2,1-2H3;5-9,11-16H,1-4H3;/q-2;-1;+3
InChIKeyVEQFGVMAYXULCZ-UHFFFAOYSA-N
MW1048.29 g/mol
LogP13.27
Rot. Bonds14

About 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

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 (PubChem CID 140686156) has the molecular formula C55H54F3IrN6 and a molecular weight of 1048.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID140686156
Molecular FormulaC55H54F3IrN6
Molecular Weight1048.29 g/mol
Exact Mass1048.40
IUPAC Name1-[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
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CCCc1nc(-c2[c-]ccc(CCc3ccc(CCc4ccnc(-c5[c-]cc(C(F)(F)F)cc5)c4)cc3)c2)n(C)n1.[Ir+3]
InChIInChI=1S/C34H31F3N4.C21H23N2.Ir/c1-3-5-32-39-33(41(2)40-32)29-7-4-6-26(22-29)14-12-24-8-10-25(11-9-24)13-15-27-20-21-38-31(23-27)28-16-18-30(19-17-28)34(35,36)37;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;/h4,6,8-11,16,18-23H,3,5,12-15H2,1-2H3;5-9,11-16H,1-4H3;/q-2;-1;+3
InChIKeyVEQFGVMAYXULCZ-UHFFFAOYSA-N
XLogP13.27
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001048.29
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-Methyl-7-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazole
CID 118710906
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
2-[(E)-2-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 24851857
2-[(E)-2-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 24853005
(8R)-2-[(E)-2-[5-(4-methylimidazol-1-yl)pyridin-2-yl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 57609167
(8S)-2-[(E)-2-[5-(4-methylimidazol-1-yl)pyridin-2-yl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 57609210
iridium;bis(1-(3-methylbenzene-6-id-1-yl)-3-(3-methylphenyl)-2H-imidazol-3-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738096
iridium;bis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-2H-imidazol-1-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738126
iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;bis(1,4,5-trimethyl-3-(2H-naphthalen-2-id-1-yl)-2H-imidazol-1-ium-2-ide)
CID 57738166
bis(4,5-dimethyl-1-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-yl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738171
iridium;bis(1-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-2H-benzimidazol-3-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738199
iridium;bis(1-methyl-3-(10H-phenanthren-10-id-9-yl)-2H-benzimidazol-1-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738214

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CCCc1nc(-c2[c-]ccc(CCc3ccc(CCc4ccnc(-c5[c-]cc(C(F)(F)F)cc5)c4)cc3)c2)n(C)n1.[Ir+3].
What is the InChIKey of 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?
The InChIKey is VEQFGVMAYXULCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3N4.C21H23N2.Ir/c1-3-5-32-39-33(41(2)40-32)29-7-4-6-26(22-29)14-12-24-8-10-25(11-9-24)13-15-27-20-21-38-31(23-27)28-16-18-30(19-17-28)34(35,36)37;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;/h4,6,8-11,16,18-23H,3,5,12-15H2,1-2H3;5-9,11-16H,1-4H3;/q-2;-1;+3.
What are the key properties of 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?
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 has a molecular weight of 1048.29 g/mol, XLogP of 13.27, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140686156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).