1-benzyl-2-phenyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-phenylimidazole;pentakis(iridium);1-methyl-2-phenyl-4,5-dihydroimidazole;1-methyl-2-phenylimidazole;tris(pyridine-2-carboxylic acid)

C79H66F4Ir5N13O6-5 — CID 159234852

IUPAC1-benzyl-2-phenyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-phenylimidazole;pentakis(iridium);1-methyl-2-phenyl-4,5-dihydroimidazole;1-methyl-2-phenylimidazole;tris(pyridine-2-carboxylic acid)
SMILESCN1CCN=C1c1[c-]cccc1.Cn1ccnc1-c1[c-]cc(F)cc1F.Cn1ccnc1-c1[c-]cccc1.Fc1c[c-]c(-c2nccn2-c2ccccc2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1C1=NCCN1Cc1ccccc1
InChIInChI=1S/C16H15N2.C15H9F2N2.C10H7F2N2.C10H11N2.C10H9N2.3C6H5NO2.5Ir/c1-3-7-14(8-4-1)13-18-12-11-17-16(18)15-9-5-2-6-10-15;16-11-6-7-13(14(17)10-11)15-18-8-9-19(15)12-4-2-1-3-5-12;1-14-5-4-13-10(14)8-3-2-7(11)6-9(8)12;2*1-12-8-7-11-10(12)9-5-3-2-4-6-9;3*8-6(9)5-3-1-2-4-7-5;;;;;/h1-9H,11-13H2;1-6,8-10H;2,4-6H,1H3;2-5H,7-8H2,1H3;2-5,7-8H,1H3;3*1-4H,(H,8,9);;;;;/q5*-1;;;;;;;;
InChIKeyDBWFDWHKGQTDQN-UHFFFAOYSA-N
MW2330.56 g/mol
LogP13.93
Rot. Bonds11

About 1-benzyl-2-phenyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-phenylimidazole;pentakis(iridium);1-methyl-2-phenyl-4,5-dihydroimidazole;1-methyl-2-phenylimidazole;tris(pyridine-2-carboxylic acid)

1-benzyl-2-phenyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-phenylimidazole;pentakis(iridium);1-methyl-2-phenyl-4,5-dihydroimidazole;1-methyl-2-phenylimidazole;tris(pyridine-2-carboxylic acid) (PubChem CID 159234852) has the molecular formula C79H66F4Ir5N13O6-5 and a molecular weight of 2330.56 g/mol. Its IUPAC name is 1-benzyl-2-phenyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-phenylimidazole;pentakis(iridium);1-methyl-2-phenyl-4,5-dihydroimidazole;1-methyl-2-phenylimidazole;tris(pyridine-2-carboxylic acid).

Molecular Properties

Compound Name1-benzyl-2-phenyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-phenylimidazole;pentakis(iridium);1-methyl-2-phenyl-4,5-dihydroimidazole;1-methyl-2-phenylimidazole;tris(pyridine-2-carboxylic acid)
PubChem CID159234852
Molecular FormulaC79H66F4Ir5N13O6-5
Molecular Weight2330.56 g/mol
Exact Mass2333.34
IUPAC Name1-benzyl-2-phenyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-phenylimidazole;pentakis(iridium);1-methyl-2-phenyl-4,5-dihydroimidazole;1-methyl-2-phenylimidazole;tris(pyridine-2-carboxylic acid)
SMILESCN1CCN=C1c1[c-]cccc1.Cn1ccnc1-c1[c-]cc(F)cc1F.Cn1ccnc1-c1[c-]cccc1.Fc1c[c-]c(-c2nccn2-c2ccccc2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1C1=NCCN1Cc1ccccc1
InChIInChI=1S/C16H15N2.C15H9F2N2.C10H7F2N2.C10H11N2.C10H9N2.3C6H5NO2.5Ir/c1-3-7-14(8-4-1)13-18-12-11-17-16(18)15-9-5-2-6-10-15;16-11-6-7-13(14(17)10-11)15-18-8-9-19(15)12-4-2-1-3-5-12;1-14-5-4-13-10(14)8-3-2-7(11)6-9(8)12;2*1-12-8-7-11-10(12)9-5-3-2-4-6-9;3*8-6(9)5-3-1-2-4-7-5;;;;;/h1-9H,11-13H2;1-6,8-10H;2,4-6H,1H3;2-5H,7-8H2,1H3;2-5,7-8H,1H3;3*1-4H,(H,8,9);;;;;/q5*-1;;;;;;;;
InChIKeyDBWFDWHKGQTDQN-UHFFFAOYSA-N
XLogP13.93
TPSA235.23 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002330.56
LogP ≤ 513.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-benzyl-2-phenyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-phenylimidazole;pentakis(iridium);1-methyl-2-phenyl-4,5-dihydroimidazole;1-methyl-2-phenylimidazole;tris(pyridine-2-carboxylic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-phenyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-phenylimidazole;pentakis(iridium);1-methyl-2-phenyl-4,5-dihydroimidazole;1-methyl-2-phenylimidazole;tris(pyridine-2-carboxylic acid)?
The IUPAC name of 1-benzyl-2-phenyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-phenylimidazole;pentakis(iridium);1-methyl-2-phenyl-4,5-dihydroimidazole;1-methyl-2-phenylimidazole;tris(pyridine-2-carboxylic acid) (CID 159234852) is 1-benzyl-2-phenyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-phenylimidazole;pentakis(iridium);1-methyl-2-phenyl-4,5-dihydroimidazole;1-methyl-2-phenylimidazole;tris(pyridine-2-carboxylic acid).
What is the SMILES notation for 1-benzyl-2-phenyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-phenylimidazole;pentakis(iridium);1-methyl-2-phenyl-4,5-dihydroimidazole;1-methyl-2-phenylimidazole;tris(pyridine-2-carboxylic acid)?
The canonical SMILES for 1-benzyl-2-phenyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-phenylimidazole;pentakis(iridium);1-methyl-2-phenyl-4,5-dihydroimidazole;1-methyl-2-phenylimidazole;tris(pyridine-2-carboxylic acid) is CN1CCN=C1c1[c-]cccc1.Cn1ccnc1-c1[c-]cc(F)cc1F.Cn1ccnc1-c1[c-]cccc1.Fc1c[c-]c(-c2nccn2-c2ccccc2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1C1=NCCN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-phenyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-phenylimidazole;pentakis(iridium);1-methyl-2-phenyl-4,5-dihydroimidazole;1-methyl-2-phenylimidazole;tris(pyridine-2-carboxylic acid)?
The InChIKey is DBWFDWHKGQTDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N2.C15H9F2N2.C10H7F2N2.C10H11N2.C10H9N2.3C6H5NO2.5Ir/c1-3-7-14(8-4-1)13-18-12-11-17-16(18)15-9-5-2-6-10-15;16-11-6-7-13(14(17)10-11)15-18-8-9-19(15)12-4-2-1-3-5-12;1-14-5-4-13-10(14)8-3-2-7(11)6-9(8)12;2*1-12-8-7-11-10(12)9-5-3-2-4-6-9;3*8-6(9)5-3-1-2-4-7-5;;;;;/h1-9H,11-13H2;1-6,8-10H;2,4-6H,1H3;2-5H,7-8H2,1H3;2-5,7-8H,1H3;3*1-4H,(H,8,9);;;;;/q5*-1;;;;;;;;.
What are the key properties of 1-benzyl-2-phenyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-phenylimidazole;pentakis(iridium);1-methyl-2-phenyl-4,5-dihydroimidazole;1-methyl-2-phenylimidazole;tris(pyridine-2-carboxylic acid)?
1-benzyl-2-phenyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-phenylimidazole;pentakis(iridium);1-methyl-2-phenyl-4,5-dihydroimidazole;1-methyl-2-phenylimidazole;tris(pyridine-2-carboxylic acid) has a molecular weight of 2330.56 g/mol, XLogP of 13.93, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-phenyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-phenylimidazole;pentakis(iridium);1-methyl-2-phenyl-4,5-dihydroimidazole;1-methyl-2-phenylimidazole;tris(pyridine-2-carboxylic acid) is sourced from PubChem (CID 159234852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).