1-benzyl-2-phenyl-4,5-dihydroimidazole;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methyl-4,5-dihydroimidazole;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;bis(1-methyl-2-phenyl-4,5-dihydroimidazole);1-phenyl-2-phenyl-4,5-dihydroimidazole;pyridine-2-carboxylic acid

C90H90F6Ir6N14O6-6 — CID 157345115

IUPAC1-benzyl-2-phenyl-4,5-dihydroimidazole;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methyl-4,5-dihydroimidazole;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;bis(1-methyl-2-phenyl-4,5-dihydroimidazole);1-phenyl-2-phenyl-4,5-dihydroimidazole;pyridine-2-carboxylic acid
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CN1CCN=C1c1[c-]c(C(F)(F)F)cc(C(F)(F)F)c1.CN1CCN=C1c1[c-]cccc1.CN1CCN=C1c1[c-]cccc1.O=C(O)c1ccccn1.[C-]#[N+]c1cc[c-]c(C2=NCCN2C)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1C1=NCCN1Cc1ccccc1.[c-]1ccccc1C1=NCCN1c1ccccc1
InChIInChI=1S/C16H15N2.C15H13N2.C12H9F6N2.C11H10N3.2C10H11N2.C6H5NO2.2C5H8O2.6Ir/c1-3-7-14(8-4-1)13-18-12-11-17-16(18)15-9-5-2-6-10-15;1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;1-20-3-2-19-10(20)7-4-8(11(13,14)15)6-9(5-7)12(16,17)18;1-12-10-5-3-4-9(8-10)11-13-6-7-14(11)2;2*1-12-8-7-11-10(12)9-5-3-2-4-6-9;8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;;/h1-9H,11-13H2;1-7,9-10H,11-12H2;4,6H,2-3H2,1H3;3,5,8H,6-7H2,2H3;2*2-5H,7-8H2,1H3;1-4H,(H,8,9);2*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;
InChIKeyWOXCHXOYXILFJA-UHFFFAOYSA-N
MW2731.09 g/mol
LogP15.65
Rot. Bonds12

About 1-benzyl-2-phenyl-4,5-dihydroimidazole;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methyl-4,5-dihydroimidazole;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;bis(1-methyl-2-phenyl-4,5-dihydroimidazole);1-phenyl-2-phenyl-4,5-dihydroimidazole;pyridine-2-carboxylic acid

1-benzyl-2-phenyl-4,5-dihydroimidazole;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methyl-4,5-dihydroimidazole;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;bis(1-methyl-2-phenyl-4,5-dihydroimidazole);1-phenyl-2-phenyl-4,5-dihydroimidazole;pyridine-2-carboxylic acid (PubChem CID 157345115) has the molecular formula C90H90F6Ir6N14O6-6 and a molecular weight of 2731.09 g/mol. Its IUPAC name is 1-benzyl-2-phenyl-4,5-dihydroimidazole;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methyl-4,5-dihydroimidazole;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;bis(1-methyl-2-phenyl-4,5-dihydroimidazole);1-phenyl-2-phenyl-4,5-dihydroimidazole;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-2-phenyl-4,5-dihydroimidazole;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methyl-4,5-dihydroimidazole;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;bis(1-methyl-2-phenyl-4,5-dihydroimidazole);1-phenyl-2-phenyl-4,5-dihydroimidazole;pyridine-2-carboxylic acid
PubChem CID157345115
Molecular FormulaC90H90F6Ir6N14O6-6
Molecular Weight2731.09 g/mol
Exact Mass2734.49
IUPAC Name1-benzyl-2-phenyl-4,5-dihydroimidazole;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methyl-4,5-dihydroimidazole;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;bis(1-methyl-2-phenyl-4,5-dihydroimidazole);1-phenyl-2-phenyl-4,5-dihydroimidazole;pyridine-2-carboxylic acid
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CN1CCN=C1c1[c-]c(C(F)(F)F)cc(C(F)(F)F)c1.CN1CCN=C1c1[c-]cccc1.CN1CCN=C1c1[c-]cccc1.O=C(O)c1ccccn1.[C-]#[N+]c1cc[c-]c(C2=NCCN2C)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1C1=NCCN1Cc1ccccc1.[c-]1ccccc1C1=NCCN1c1ccccc1
InChIInChI=1S/C16H15N2.C15H13N2.C12H9F6N2.C11H10N3.2C10H11N2.C6H5NO2.2C5H8O2.6Ir/c1-3-7-14(8-4-1)13-18-12-11-17-16(18)15-9-5-2-6-10-15;1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;1-20-3-2-19-10(20)7-4-8(11(13,14)15)6-9(5-7)12(16,17)18;1-12-10-5-3-4-9(8-10)11-13-6-7-14(11)2;2*1-12-8-7-11-10(12)9-5-3-2-4-6-9;8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;;/h1-9H,11-13H2;1-7,9-10H,11-12H2;4,6H,2-3H2,1H3;3,5,8H,6-7H2,2H3;2*2-5H,7-8H2,1H3;1-4H,(H,8,9);2*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;
InChIKeyWOXCHXOYXILFJA-UHFFFAOYSA-N
XLogP15.65
TPSA222.75 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002731.09
LogP ≤ 515.65
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-2-phenyl-4,5-dihydroimidazole;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methyl-4,5-dihydroimidazole;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;bis(1-methyl-2-phenyl-4,5-dihydroimidazole);1-phenyl-2-phenyl-4,5-dihydroimidazole;pyridine-2-carboxylic acid with MolForge

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Related Compounds

1-Benzyl-2-phenyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;bis(4-hydroxypent-3-en-2-one);heptakis(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;bis(1-methyl-2-phenyl-4,5-dihydroimidazole);1-phenyl-2-phenyl-4,5-dihydroimidazole;pyridine-2-carboxylic acid
CID 159433446
1-Benzyl-2-phenyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-phenylimidazole;4-hydroxypent-3-en-2-one;octakis(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;1-methyl-2-phenylimidazole;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;pyridine-2-carboxylic acid
CID 159605520
1-Benzyl-2-phenyl-4,5-dihydroimidazole;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;bis(1-methyl-2-phenyl-4,5-dihydroimidazole);1-phenyl-2-phenyl-4,5-dihydroimidazole;pyridine-2-carboxylic acid
CID 160265823
1-Benzyl-2-phenyl-4,5-dihydroimidazole;bis(4-hydroxypent-3-en-2-one);pentakis(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;bis(1-methyl-2-phenyl-4,5-dihydroimidazole);pyridine-2-carboxylic acid
CID 160333266
1-Benzyl-2-phenyl-4,5-dihydroimidazole;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-phenylimidazole;heptakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;1-methyl-2-phenyl-4,5-dihydroimidazole;1-phenyl-2-phenyl-4,5-dihydroimidazole;pyridine-2-carboxylic acid
CID 160542549
2-tert-butyl-5-pyridin-2-yl-4H-1,3-oxazol-4-ide;2-(1-ethyl-4H-imidazol-4-id-5-yl)pyridine;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-(5-methyl-3H-furan-3-id-2-yl)pyridine;5-methyl-2-(1-phenyl-3H-pyrrol-3-id-2-yl)pyridine;2-(1-phenyl-3H-pyrrol-3-id-2-yl)pyridine;2-(1-phenyl-3H-pyrrol-3-id-2-yl)-5-(trifluoromethyl)pyridine;platinum;pyridine-2-carboxylic acid
CID 160806251
Bis(1-benzyl-2-phenyl-4,5-dihydroimidazole);2-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-phenylimidazole;bis(4-hydroxypent-3-en-2-one);dodecakis(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;tris(1-methyl-2-phenyl-4,5-dihydroimidazole);1-methyl-2-phenylimidazole;1-phenyl-2-phenyl-4,5-dihydroimidazole;tetrakis(pyridine-2-carboxylic acid)
CID 160993570
iridium;1-methyl-2-phenyl-4,5-dihydroimidazole;2-phenyl-4,5-dihydro-1H-imidazole;pyridine-2-carboxylic acid
CID 91867285
1-Benzyl-2-phenyl-4,5-dihydroimidazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole);tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;1-methyl-2-phenyl-4,5-dihydroimidazole;bis(pyridine-2-carboxylic acid)
CID 157143851
1-Benzyl-4-phenylimidazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole);bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;bis(1-methyl-4-phenylimidazole);pyridine-2-carboxylic acid
CID 157906817
1-Benzyl-2-phenyl-4,5-dihydroimidazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole);tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;bis(1-methyl-2-phenyl-4,5-dihydroimidazole);bis(pyridine-2-carboxylic acid)
CID 158056457
1-Benzyl-2-phenyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-phenylimidazole);4-hydroxypent-3-en-2-one;hexakis(iridium);1-methyl-2-phenyl-4,5-dihydroimidazole;1-methyl-2-phenylimidazole;tris(pyridine-2-carboxylic acid)
CID 158128467

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-phenyl-4,5-dihydroimidazole;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methyl-4,5-dihydroimidazole;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;bis(1-methyl-2-phenyl-4,5-dihydroimidazole);1-phenyl-2-phenyl-4,5-dihydroimidazole;pyridine-2-carboxylic acid?
The IUPAC name of 1-benzyl-2-phenyl-4,5-dihydroimidazole;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methyl-4,5-dihydroimidazole;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;bis(1-methyl-2-phenyl-4,5-dihydroimidazole);1-phenyl-2-phenyl-4,5-dihydroimidazole;pyridine-2-carboxylic acid (CID 157345115) is 1-benzyl-2-phenyl-4,5-dihydroimidazole;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methyl-4,5-dihydroimidazole;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;bis(1-methyl-2-phenyl-4,5-dihydroimidazole);1-phenyl-2-phenyl-4,5-dihydroimidazole;pyridine-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-2-phenyl-4,5-dihydroimidazole;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methyl-4,5-dihydroimidazole;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;bis(1-methyl-2-phenyl-4,5-dihydroimidazole);1-phenyl-2-phenyl-4,5-dihydroimidazole;pyridine-2-carboxylic acid?
The canonical SMILES for 1-benzyl-2-phenyl-4,5-dihydroimidazole;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methyl-4,5-dihydroimidazole;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;bis(1-methyl-2-phenyl-4,5-dihydroimidazole);1-phenyl-2-phenyl-4,5-dihydroimidazole;pyridine-2-carboxylic acid is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CN1CCN=C1c1[c-]c(C(F)(F)F)cc(C(F)(F)F)c1.CN1CCN=C1c1[c-]cccc1.CN1CCN=C1c1[c-]cccc1.O=C(O)c1ccccn1.[C-]#[N+]c1cc[c-]c(C2=NCCN2C)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1C1=NCCN1Cc1ccccc1.[c-]1ccccc1C1=NCCN1c1ccccc1.
What is the InChIKey of 1-benzyl-2-phenyl-4,5-dihydroimidazole;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methyl-4,5-dihydroimidazole;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;bis(1-methyl-2-phenyl-4,5-dihydroimidazole);1-phenyl-2-phenyl-4,5-dihydroimidazole;pyridine-2-carboxylic acid?
The InChIKey is WOXCHXOYXILFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N2.C15H13N2.C12H9F6N2.C11H10N3.2C10H11N2.C6H5NO2.2C5H8O2.6Ir/c1-3-7-14(8-4-1)13-18-12-11-17-16(18)15-9-5-2-6-10-15;1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;1-20-3-2-19-10(20)7-4-8(11(13,14)15)6-9(5-7)12(16,17)18;1-12-10-5-3-4-9(8-10)11-13-6-7-14(11)2;2*1-12-8-7-11-10(12)9-5-3-2-4-6-9;8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;;/h1-9H,11-13H2;1-7,9-10H,11-12H2;4,6H,2-3H2,1H3;3,5,8H,6-7H2,2H3;2*2-5H,7-8H2,1H3;1-4H,(H,8,9);2*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;.
What are the key properties of 1-benzyl-2-phenyl-4,5-dihydroimidazole;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methyl-4,5-dihydroimidazole;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;bis(1-methyl-2-phenyl-4,5-dihydroimidazole);1-phenyl-2-phenyl-4,5-dihydroimidazole;pyridine-2-carboxylic acid?
1-benzyl-2-phenyl-4,5-dihydroimidazole;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methyl-4,5-dihydroimidazole;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;bis(1-methyl-2-phenyl-4,5-dihydroimidazole);1-phenyl-2-phenyl-4,5-dihydroimidazole;pyridine-2-carboxylic acid has a molecular weight of 2731.09 g/mol, XLogP of 15.65, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-phenyl-4,5-dihydroimidazole;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-1-methyl-4,5-dihydroimidazole;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;bis(1-methyl-2-phenyl-4,5-dihydroimidazole);1-phenyl-2-phenyl-4,5-dihydroimidazole;pyridine-2-carboxylic acid is sourced from PubChem (CID 157345115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).