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;pentakis(iridium);1-methyl-2-phenyl-4,5-dihydroimidazole;1-phenyl-2-phenyl-4,5-dihydroimidazole;pyridine-2-carboxylic acid

C72H62F4Ir5N11O2-5 — CID 159603285

IUPAC1-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;pentakis(iridium);1-methyl-2-phenyl-4,5-dihydroimidazole;1-phenyl-2-phenyl-4,5-dihydroimidazole;pyridine-2-carboxylic acid
SMILESCN1CCN=C1c1[c-]cc(F)cc1F.CN1CCN=C1c1[c-]cccc1.Fc1c[c-]c(-c2nccn2-c2ccccc2)c(F)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1C1=NCCN1Cc1ccccc1.[c-]1ccccc1C1=NCCN1c1ccccc1
InChIInChI=1S/C16H15N2.C15H9F2N2.C15H13N2.C10H9F2N2.C10H11N2.C6H5NO2.5Ir/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;1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;1-14-5-4-13-10(14)8-3-2-7(11)6-9(8)12;1-12-8-7-11-10(12)9-5-3-2-4-6-9;8-6(9)5-3-1-2-4-7-5;;;;;/h1-9H,11-13H2;1-6,8-10H;1-7,9-10H,11-12H2;2,6H,4-5H2,1H3;2-5H,7-8H2,1H3;1-4H,(H,8,9);;;;;/q5*-1;;;;;;
InChIKeyQTYQAUIDYDGTKC-UHFFFAOYSA-N
MW2150.44 g/mol
LogP12.52
Rot. Bonds10

About 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;pentakis(iridium);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-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-phenylimidazole;pentakis(iridium);1-methyl-2-phenyl-4,5-dihydroimidazole;1-phenyl-2-phenyl-4,5-dihydroimidazole;pyridine-2-carboxylic acid (PubChem CID 159603285) has the molecular formula C72H62F4Ir5N11O2-5 and a molecular weight of 2150.44 g/mol. Its IUPAC name is 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;pentakis(iridium);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-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-phenylimidazole;pentakis(iridium);1-methyl-2-phenyl-4,5-dihydroimidazole;1-phenyl-2-phenyl-4,5-dihydroimidazole;pyridine-2-carboxylic acid
PubChem CID159603285
Molecular FormulaC72H62F4Ir5N11O2-5
Molecular Weight2150.44 g/mol
Exact Mass2153.32
IUPAC Name1-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;pentakis(iridium);1-methyl-2-phenyl-4,5-dihydroimidazole;1-phenyl-2-phenyl-4,5-dihydroimidazole;pyridine-2-carboxylic acid
SMILESCN1CCN=C1c1[c-]cc(F)cc1F.CN1CCN=C1c1[c-]cccc1.Fc1c[c-]c(-c2nccn2-c2ccccc2)c(F)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1C1=NCCN1Cc1ccccc1.[c-]1ccccc1C1=NCCN1c1ccccc1
InChIInChI=1S/C16H15N2.C15H9F2N2.C15H13N2.C10H9F2N2.C10H11N2.C6H5NO2.5Ir/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;1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;1-14-5-4-13-10(14)8-3-2-7(11)6-9(8)12;1-12-8-7-11-10(12)9-5-3-2-4-6-9;8-6(9)5-3-1-2-4-7-5;;;;;/h1-9H,11-13H2;1-6,8-10H;1-7,9-10H,11-12H2;2,6H,4-5H2,1H3;2-5H,7-8H2,1H3;1-4H,(H,8,9);;;;;/q5*-1;;;;;;
InChIKeyQTYQAUIDYDGTKC-UHFFFAOYSA-N
XLogP12.52
TPSA130.41 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002150.44
LogP ≤ 512.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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-methyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-phenylimidazole;pentakis(iridium);1-methyl-2-phenyl-4,5-dihydroimidazole;1-phenyl-2-phenyl-4,5-dihydroimidazole;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-methyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-phenylimidazole;pentakis(iridium);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-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-phenylimidazole;pentakis(iridium);1-methyl-2-phenyl-4,5-dihydroimidazole;1-phenyl-2-phenyl-4,5-dihydroimidazole;pyridine-2-carboxylic acid (CID 159603285) is 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;pentakis(iridium);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-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-phenylimidazole;pentakis(iridium);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-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-phenylimidazole;pentakis(iridium);1-methyl-2-phenyl-4,5-dihydroimidazole;1-phenyl-2-phenyl-4,5-dihydroimidazole;pyridine-2-carboxylic acid is CN1CCN=C1c1[c-]cc(F)cc1F.CN1CCN=C1c1[c-]cccc1.Fc1c[c-]c(-c2nccn2-c2ccccc2)c(F)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1C1=NCCN1Cc1ccccc1.[c-]1ccccc1C1=NCCN1c1ccccc1.
What is the InChIKey of 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;pentakis(iridium);1-methyl-2-phenyl-4,5-dihydroimidazole;1-phenyl-2-phenyl-4,5-dihydroimidazole;pyridine-2-carboxylic acid?
The InChIKey is QTYQAUIDYDGTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N2.C15H9F2N2.C15H13N2.C10H9F2N2.C10H11N2.C6H5NO2.5Ir/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;1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;1-14-5-4-13-10(14)8-3-2-7(11)6-9(8)12;1-12-8-7-11-10(12)9-5-3-2-4-6-9;8-6(9)5-3-1-2-4-7-5;;;;;/h1-9H,11-13H2;1-6,8-10H;1-7,9-10H,11-12H2;2,6H,4-5H2,1H3;2-5H,7-8H2,1H3;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-methyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-phenylimidazole;pentakis(iridium);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-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-phenylimidazole;pentakis(iridium);1-methyl-2-phenyl-4,5-dihydroimidazole;1-phenyl-2-phenyl-4,5-dihydroimidazole;pyridine-2-carboxylic acid has a molecular weight of 2150.44 g/mol, XLogP of 12.52, 10 rotatable bonds, 1 hydrogen bond donors, and 12 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-methyl-4,5-dihydroimidazole;2-(2,4-difluorobenzene-6-id-1-yl)-1-phenylimidazole;pentakis(iridium);1-methyl-2-phenyl-4,5-dihydroimidazole;1-phenyl-2-phenyl-4,5-dihydroimidazole;pyridine-2-carboxylic acid is sourced from PubChem (CID 159603285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).