1-benzyl-4-phenylimidazole;4-(2,4-difluorobenzene-6-id-1-yl)-1,5-dimethylimidazole;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);1,5-dimethyl-4-phenylimidazole;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);1-methyl-4-phenylimidazole

C83H80F6Ir6N12O6-6 — CID 161464463

IUPAC1-benzyl-4-phenylimidazole;4-(2,4-difluorobenzene-6-id-1-yl)-1,5-dimethylimidazole;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);1,5-dimethyl-4-phenylimidazole;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);1-methyl-4-phenylimidazole
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1c(-c2[c-]cc(F)cc2F)ncn1C.Cc1c(-c2[c-]cccc2)ncn1C.Cn1cnc(-c2[c-]cc(F)cc2F)c1.Cn1cnc(-c2[c-]cc(F)cc2F)c1.Cn1cnc(-c2[c-]cccc2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cn(Cc2ccccc2)cn1
InChIInChI=1S/C16H13N2.C11H9F2N2.C11H11N2.2C10H7F2N2.C10H9N2.3C5H8O2.6Ir/c1-3-7-14(8-4-1)11-18-12-16(17-13-18)15-9-5-2-6-10-15;1-7-11(14-6-15(7)2)9-4-3-8(12)5-10(9)13;1-9-11(12-8-13(9)2)10-6-4-3-5-7-10;2*1-14-5-10(13-6-14)8-3-2-7(11)4-9(8)12;1-12-7-10(11-8-12)9-5-3-2-4-6-9;3*1-4(6)3-5(2)7;;;;;;/h1-9,12-13H,11H2;3,5-6H,1-2H3;3-6,8H,1-2H3;2*2,4-6H,1H3;2-5,7-8H,1H3;3*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;
InChIKeyJKUSCYLKCMSIOR-UHFFFAOYSA-N
MW2608.92 g/mol
LogP17.38
Rot. Bonds11

About 1-benzyl-4-phenylimidazole;4-(2,4-difluorobenzene-6-id-1-yl)-1,5-dimethylimidazole;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);1,5-dimethyl-4-phenylimidazole;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);1-methyl-4-phenylimidazole

1-benzyl-4-phenylimidazole;4-(2,4-difluorobenzene-6-id-1-yl)-1,5-dimethylimidazole;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);1,5-dimethyl-4-phenylimidazole;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);1-methyl-4-phenylimidazole (PubChem CID 161464463) has the molecular formula C83H80F6Ir6N12O6-6 and a molecular weight of 2608.92 g/mol. Its IUPAC name is 1-benzyl-4-phenylimidazole;4-(2,4-difluorobenzene-6-id-1-yl)-1,5-dimethylimidazole;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);1,5-dimethyl-4-phenylimidazole;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);1-methyl-4-phenylimidazole.

Molecular Properties

Compound Name1-benzyl-4-phenylimidazole;4-(2,4-difluorobenzene-6-id-1-yl)-1,5-dimethylimidazole;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);1,5-dimethyl-4-phenylimidazole;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);1-methyl-4-phenylimidazole
PubChem CID161464463
Molecular FormulaC83H80F6Ir6N12O6-6
Molecular Weight2608.92 g/mol
Exact Mass2612.40
IUPAC Name1-benzyl-4-phenylimidazole;4-(2,4-difluorobenzene-6-id-1-yl)-1,5-dimethylimidazole;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);1,5-dimethyl-4-phenylimidazole;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);1-methyl-4-phenylimidazole
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1c(-c2[c-]cc(F)cc2F)ncn1C.Cc1c(-c2[c-]cccc2)ncn1C.Cn1cnc(-c2[c-]cc(F)cc2F)c1.Cn1cnc(-c2[c-]cc(F)cc2F)c1.Cn1cnc(-c2[c-]cccc2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cn(Cc2ccccc2)cn1
InChIInChI=1S/C16H13N2.C11H9F2N2.C11H11N2.2C10H7F2N2.C10H9N2.3C5H8O2.6Ir/c1-3-7-14(8-4-1)11-18-12-16(17-13-18)15-9-5-2-6-10-15;1-7-11(14-6-15(7)2)9-4-3-8(12)5-10(9)13;1-9-11(12-8-13(9)2)10-6-4-3-5-7-10;2*1-14-5-10(13-6-14)8-3-2-7(11)4-9(8)12;1-12-7-10(11-8-12)9-5-3-2-4-6-9;3*1-4(6)3-5(2)7;;;;;;/h1-9,12-13H,11H2;3,5-6H,1-2H3;3-6,8H,1-2H3;2*2,4-6H,1H3;2-5,7-8H,1H3;3*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;
InChIKeyJKUSCYLKCMSIOR-UHFFFAOYSA-N
XLogP17.38
TPSA218.82 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002608.92
LogP ≤ 517.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-benzyl-4-phenylimidazole;4-(2,4-difluorobenzene-6-id-1-yl)-1,5-dimethylimidazole;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);1,5-dimethyl-4-phenylimidazole;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);1-methyl-4-phenylimidazole with MolForge

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Related Compounds

2-ethyl-10H-imidazo[2,1-a]isoquinolin-10-ide;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-id-2-ylmethanamine;tetrakis(iridium);iridium(3+);bis(2-methyl-1,9-dihydroimidazo[1,5-a]quinoline-1,9-diide);2-propyl-10H-imidazo[2,1-a]isoquinolin-10-ide;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine
CID 158364626
2-[4,5-Bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;2-(4,5-dimethylimidazol-3-id-2-yl)pyridine;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(4-methyl-2-pyridinyl)benzimidazol-1-ide;2-pyridin-2-ylbenzimidazol-1-ide;4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide
CID 158942163
1-Benzyl-2-phenylimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;2-(4-fluorobenzene-6-id-1-yl)-1-methylimidazole;hexakis(iridium);1-methyl-2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]imidazole;1-methyl-2-phenylimidazole;1-phenyl-2-phenylimidazole
CID 159372517
2-[4,5-Bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;2-(4,5-dimethylimidazol-3-id-2-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(4-methyl-2-pyridinyl)benzimidazol-1-ide;osmium(1+);2-pyridin-2-ylbenzimidazol-1-ide;2-pyridin-2-ylpyridine;4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide
CID 159524173
1-Benzyl-2-phenylimidazole;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methylimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;2-(4-fluorobenzene-6-id-1-yl)-1-methylimidazole;heptakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-1-methylimidazole;1-methyl-2-phenylimidazole;1-phenyl-2-phenylimidazole
CID 159861495
1-Benzyl-2-phenylimidazole;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methylimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;2-(4-fluorobenzene-6-id-1-yl)-1-methylimidazole;hexakis(iridium);1-methyl-2-phenylimidazole;1-phenyl-2-phenylimidazole
CID 160255081
1-Benzyl-2-phenyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;4-hydroxypent-3-en-2-one;hexakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;1-methyl-2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]-4,5-dihydroimidazole;1-methyl-2-phenyl-4,5-dihydroimidazole;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 160438199
2-(4-Fluorobenzene-6-id-1-yl)-1-methylimidazole;tetrakis(iridium);1-methyl-2-phenylimidazole;1-methyl-4-propyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]imidazole;2-phenyl-4-propyl-1-(2,4,6-trimethylphenyl)imidazole
CID 161511128
1-Benzyl-2-phenylimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;2-(4-fluorobenzene-6-id-1-yl)-1-methylimidazole;heptakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-1-methylimidazole;1-methyl-2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]imidazole;1-methyl-2-phenylimidazole;1-phenyl-2-phenylimidazole
CID 161668092
1-(2,4-Dimethylphenyl)-4-phenyl-2-propylimidazole;4-(4-fluorobenzene-6-id-1-yl)-1-methylimidazole;tetrakis(iridium);1-methyl-4-phenylimidazole;1-methyl-2-propyl-4-[4-(trifluoromethyl)benzene-6-id-1-yl]imidazole
CID 161673215
2-[4,5-Bis(trifluoromethyl)-4,5-dihydroimidazol-3-id-2-yl]pyridine;2-(4,5-dimethyl-4,5-dihydroimidazol-3-id-2-yl)pyridine;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(4-methyl-2-pyridinyl)benzimidazol-1-ide;2-pyridin-2-ylbenzimidazol-1-ide;4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide
CID 161705498
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)
CID 58947346

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-phenylimidazole;4-(2,4-difluorobenzene-6-id-1-yl)-1,5-dimethylimidazole;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);1,5-dimethyl-4-phenylimidazole;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);1-methyl-4-phenylimidazole?
The IUPAC name of 1-benzyl-4-phenylimidazole;4-(2,4-difluorobenzene-6-id-1-yl)-1,5-dimethylimidazole;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);1,5-dimethyl-4-phenylimidazole;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);1-methyl-4-phenylimidazole (CID 161464463) is 1-benzyl-4-phenylimidazole;4-(2,4-difluorobenzene-6-id-1-yl)-1,5-dimethylimidazole;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);1,5-dimethyl-4-phenylimidazole;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);1-methyl-4-phenylimidazole.
What is the SMILES notation for 1-benzyl-4-phenylimidazole;4-(2,4-difluorobenzene-6-id-1-yl)-1,5-dimethylimidazole;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);1,5-dimethyl-4-phenylimidazole;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);1-methyl-4-phenylimidazole?
The canonical SMILES for 1-benzyl-4-phenylimidazole;4-(2,4-difluorobenzene-6-id-1-yl)-1,5-dimethylimidazole;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);1,5-dimethyl-4-phenylimidazole;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);1-methyl-4-phenylimidazole is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1c(-c2[c-]cc(F)cc2F)ncn1C.Cc1c(-c2[c-]cccc2)ncn1C.Cn1cnc(-c2[c-]cc(F)cc2F)c1.Cn1cnc(-c2[c-]cc(F)cc2F)c1.Cn1cnc(-c2[c-]cccc2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cn(Cc2ccccc2)cn1.
What is the InChIKey of 1-benzyl-4-phenylimidazole;4-(2,4-difluorobenzene-6-id-1-yl)-1,5-dimethylimidazole;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);1,5-dimethyl-4-phenylimidazole;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);1-methyl-4-phenylimidazole?
The InChIKey is JKUSCYLKCMSIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N2.C11H9F2N2.C11H11N2.2C10H7F2N2.C10H9N2.3C5H8O2.6Ir/c1-3-7-14(8-4-1)11-18-12-16(17-13-18)15-9-5-2-6-10-15;1-7-11(14-6-15(7)2)9-4-3-8(12)5-10(9)13;1-9-11(12-8-13(9)2)10-6-4-3-5-7-10;2*1-14-5-10(13-6-14)8-3-2-7(11)4-9(8)12;1-12-7-10(11-8-12)9-5-3-2-4-6-9;3*1-4(6)3-5(2)7;;;;;;/h1-9,12-13H,11H2;3,5-6H,1-2H3;3-6,8H,1-2H3;2*2,4-6H,1H3;2-5,7-8H,1H3;3*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;.
What are the key properties of 1-benzyl-4-phenylimidazole;4-(2,4-difluorobenzene-6-id-1-yl)-1,5-dimethylimidazole;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);1,5-dimethyl-4-phenylimidazole;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);1-methyl-4-phenylimidazole?
1-benzyl-4-phenylimidazole;4-(2,4-difluorobenzene-6-id-1-yl)-1,5-dimethylimidazole;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);1,5-dimethyl-4-phenylimidazole;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);1-methyl-4-phenylimidazole has a molecular weight of 2608.92 g/mol, XLogP of 17.38, 11 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-phenylimidazole;4-(2,4-difluorobenzene-6-id-1-yl)-1,5-dimethylimidazole;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);1,5-dimethyl-4-phenylimidazole;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);1-methyl-4-phenylimidazole is sourced from PubChem (CID 161464463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).