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)

C99H83F6Ir6N15O8-6 — CID 158128467

About 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)

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) (PubChem CID 158128467) has the molecular formula C99H83F6Ir6N15O8-6 and a molecular weight of 2878.14 g/mol. Its IUPAC name is 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).

Molecular Properties

• Compound Name: 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)
• PubChem CID: 158128467
• Molecular Formula: C99H83F6Ir6N15O8-6
• Molecular Weight: 2878.14 g/mol
• Exact Mass: 2881.43
• IUPAC Name: 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)
• SMILES: CC(=O)C=C(C)O.CN1CCN=C1c1[c-]cccc1.Cn1ccnc1-c1[c-]cc(F)cc1F.Cn1ccnc1-c1[c-]cccc1.Fc1c[c-]c(-c2nccn2-c2ccccc2)c(F)c1.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].[Ir].[c-]1ccccc1C1=NCCN1Cc1ccccc1
• InChI: InChI=1S/C16H15N2.2C15H9F2N2.C10H7F2N2.C10H11N2.C10H9N2.3C6H5NO2.C5H8O2.6Ir/c1-3-7-14(8-4-1)13-18-12-11-17-16(18)15-9-5-2-6-10-15;2*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;1-4(6)3-5(2)7;;;;;;/h1-9H,11-13H2;2*1-6,8-10H;2,4-6H,1H3;2-5H,7-8H2,1H3;2-5,7-8H,1H3;3*1-4H,(H,8,9);3,6H,1-2H3;;;;;;/q6*-1
• InChIKey: IQROHLXQNPXMJW-UHFFFAOYSA-N
• XLogP: 18.58
• TPSA: 290.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2878.14
LogP ≤ 5	18.58
H-Bond Donors ≤ 5	4
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-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)?

The IUPAC name of 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) is 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).

What is the SMILES notation for 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)?

The canonical SMILES for 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) is CC(=O)C=C(C)O.CN1CCN=C1c1[c-]cccc1.Cn1ccnc1-c1[c-]cc(F)cc1F.Cn1ccnc1-c1[c-]cccc1.Fc1c[c-]c(-c2nccn2-c2ccccc2)c(F)c1.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].[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;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)?

The InChIKey is IQROHLXQNPXMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N2.2C15H9F2N2.C10H7F2N2.C10H11N2.C10H9N2.3C6H5NO2.C5H8O2.6Ir/c1-3-7-14(8-4-1)13-18-12-11-17-16(18)15-9-5-2-6-10-15;2*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;1-4(6)3-5(2)7;;;;;;/h1-9H,11-13H2;2*1-6,8-10H;2,4-6H,1H3;2-5H,7-8H2,1H3;2-5,7-8H,1H3;3*1-4H,(H,8,9);3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;;.

What are the key properties of 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)?

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) has a molecular weight of 2878.14 g/mol, XLogP of 18.58, 14 rotatable bonds, 4 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-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) is sourced from PubChem (CID 158128467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).