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)

C99H110F4Ir6N14O13-6 — CID 158056457

About 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)

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) (PubChem CID 158056457) has the molecular formula C99H110F4Ir6N14O13-6 and a molecular weight of 2933.35 g/mol. Its IUPAC name is 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).

Molecular Properties

• Compound Name: 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)
• PubChem CID: 158056457
• Molecular Formula: C99H110F4Ir6N14O13-6
• Molecular Weight: 2933.35 g/mol
• Exact Mass: 2936.61
• IUPAC Name: 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)
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CN1CCN=C1c1[c-]cc(F)cc1F.CN1CCN=C1c1[c-]cc(F)cc1F.CN1CCN=C1c1[c-]cccc1.CN1CCN=C1c1[c-]cccc1.COc1c[c-]c(C2=NCCN2C)cc1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1C1=NCCN1Cc1ccccc1
• InChI: InChI=1S/C16H15N2.C11H13N2O.2C10H9F2N2.2C10H11N2.2C6H5NO2.4C5H8O2.6Ir/c1-3-7-14(8-4-1)13-18-12-11-17-16(18)15-9-5-2-6-10-15;1-13-8-7-12-11(13)9-3-5-10(14-2)6-4-9;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;2*8-6(9)5-3-1-2-4-7-5;4*1-4(6)3-5(2)7;;;;;;/h1-9H,11-13H2;3,5-6H,7-8H2,1-2H3;2*2,6H,4-5H2,1H3;2*2-5H,7-8H2,1H3;2*1-4H,(H,8,9);4*3,6H,1-2H3;;;;;;/q6*-1
• InChIKey: GCKIXQOJCFJNJP-UHFFFAOYSA-N
• XLogP: 14.90
• TPSA: 352.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2933.35
LogP ≤ 5	14.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

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;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)?

The IUPAC name of 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) is 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).

What is the SMILES notation for 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)?

The canonical SMILES for 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) is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CN1CCN=C1c1[c-]cc(F)cc1F.CN1CCN=C1c1[c-]cc(F)cc1F.CN1CCN=C1c1[c-]cccc1.CN1CCN=C1c1[c-]cccc1.COc1c[c-]c(C2=NCCN2C)cc1.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;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)?

The InChIKey is GCKIXQOJCFJNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N2.C11H13N2O.2C10H9F2N2.2C10H11N2.2C6H5NO2.4C5H8O2.6Ir/c1-3-7-14(8-4-1)13-18-12-11-17-16(18)15-9-5-2-6-10-15;1-13-8-7-12-11(13)9-3-5-10(14-2)6-4-9;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;2*8-6(9)5-3-1-2-4-7-5;4*1-4(6)3-5(2)7;;;;;;/h1-9H,11-13H2;3,5-6H,7-8H2,1-2H3;2*2,6H,4-5H2,1H3;2*2-5H,7-8H2,1H3;2*1-4H,(H,8,9);4*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;;;;.

What are the key properties of 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)?

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) has a molecular weight of 2933.35 g/mol, XLogP of 14.90, 15 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 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) is sourced from PubChem (CID 158056457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).