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

C100H102F5Ir7N16O6-7 — CID 159433446

About 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

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 (PubChem CID 159433446) has the molecular formula C100H102F5Ir7N16O6-7 and a molecular weight of 3064.53 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;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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159433446
• Molecular Formula: C100H102F5Ir7N16O6-7
• Molecular Weight: 3064.53 g/mol
• Exact Mass: 3068.55
• IUPAC Name: 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
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CN1CCN=C1c1[c-]cc(F)cc1F.CN1CCN=C1c1[c-]cccc1.CN1CCN=C1c1[c-]cccc1.Cc1cc(C2=NCCN2C)[c-]c(C(F)(F)F)c1.O=C(O)c1ccccn1.[C-]#[N+]c1cc[c-]c(C2=NCCN2C)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1C1=NCCN1Cc1ccccc1.[c-]1ccccc1C1=NCCN1c1ccccc1
• InChI: InChI=1S/C16H15N2.C15H13N2.C12H12F3N2.C11H10N3.C10H9F2N2.2C10H11N2.C6H5NO2.2C5H8O2.7Ir/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;1-8-5-9(11-16-3-4-17(11)2)7-10(6-8)12(13,14)15;1-12-10-5-3-4-9(8-10)11-13-6-7-14(11)2;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;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;5-6H,3-4H2,1-2H3;3,5,8H,6-7H2,2H3;2,6H,4-5H2,1H3;2*2-5H,7-8H2,1H3;1-4H,(H,8,9);2*3,6H,1-2H3;;;;;;;/q7*-1
• InChIKey: AONLVNUDFQLZNF-UHFFFAOYSA-N
• XLogP: 16.39
• TPSA: 238.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3064.53
LogP ≤ 5	16.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

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'}

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;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?

The IUPAC name of 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) is 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.

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;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?

The canonical SMILES for 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 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CN1CCN=C1c1[c-]cc(F)cc1F.CN1CCN=C1c1[c-]cccc1.CN1CCN=C1c1[c-]cccc1.Cc1cc(C2=NCCN2C)[c-]c(C(F)(F)F)c1.O=C(O)c1ccccn1.[C-]#[N+]c1cc[c-]c(C2=NCCN2C)c1.[Ir].[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-(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?

The InChIKey is AONLVNUDFQLZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N2.C15H13N2.C12H12F3N2.C11H10N3.C10H9F2N2.2C10H11N2.C6H5NO2.2C5H8O2.7Ir/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;1-8-5-9(11-16-3-4-17(11)2)7-10(6-8)12(13,14)15;1-12-10-5-3-4-9(8-10)11-13-6-7-14(11)2;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;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;5-6H,3-4H2,1-2H3;3,5,8H,6-7H2,2H3;2,6H,4-5H2,1H3;2*2-5H,7-8H2,1H3;1-4H,(H,8,9);2*3,6H,1-2H3;;;;;;;/q7*-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;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?

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 has a molecular weight of 3064.53 g/mol, XLogP of 16.39, 13 rotatable bonds, 3 hydrogen bond donors, and 20 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;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 is sourced from PubChem (CID 159433446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).