bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);bis(4-hydroxy-3-phenylpent-3-en-2-one);tris(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);pentakis(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol);1-methyl-2-phenylimidazole

C106H106F4Ir5N13O14-5 — CID 158360353

IUPACbis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);bis(4-hydroxy-3-phenylpent-3-en-2-one);tris(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);pentakis(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol);1-methyl-2-phenylimidazole
SMILESCC(=O)C(=C(C)O)c1ccccc1.CC(=O)C(=C(C)O)c1ccccc1.CC(=O)C(=C(C)O)c1ccncc1.CC(=O)C(=C(C)O)c1ccncc1.CC(=O)C(=C(C)O)c1ccncc1.COc1c[c-]c(-c2nccn2C)c(CO)c1.COc1c[c-]c(-c2nccn2C)c(CO)c1.Cn1ccnc1-c1[c-]cc(F)cc1F.Cn1ccnc1-c1[c-]cc(F)cc1F.Cn1ccnc1-c1[c-]cccc1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C12H13N2O2.2C11H12O2.2C10H7F2N2.C10H9N2.3C10H11NO2.5Ir/c2*1-14-6-5-13-12(14)11-4-3-10(16-2)7-9(11)8-15;2*1-8(12)11(9(2)13)10-6-4-3-5-7-10;2*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;3*1-7(12)10(8(2)13)9-3-5-11-6-4-9;;;;;/h2*3,5-7,15H,8H2,1-2H3;2*3-7,12H,1-2H3;2*2,4-6H,1H3;2-5,7-8H,1H3;3*3-6,12H,1-2H3;;;;;/q2*-1;;;3*-1;;;;;;;;
InChIKeySUVCUSASDJGKIU-UHFFFAOYSA-N
MW2823.17 g/mol
LogP19.99
Rot. Bonds19

About bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);bis(4-hydroxy-3-phenylpent-3-en-2-one);tris(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);pentakis(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol);1-methyl-2-phenylimidazole

bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);bis(4-hydroxy-3-phenylpent-3-en-2-one);tris(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);pentakis(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol);1-methyl-2-phenylimidazole (PubChem CID 158360353) has the molecular formula C106H106F4Ir5N13O14-5 and a molecular weight of 2823.17 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);bis(4-hydroxy-3-phenylpent-3-en-2-one);tris(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);pentakis(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol);1-methyl-2-phenylimidazole.

Molecular Properties

Compound Namebis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);bis(4-hydroxy-3-phenylpent-3-en-2-one);tris(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);pentakis(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol);1-methyl-2-phenylimidazole
PubChem CID158360353
Molecular FormulaC106H106F4Ir5N13O14-5
Molecular Weight2823.17 g/mol
Exact Mass2825.61
IUPAC Namebis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);bis(4-hydroxy-3-phenylpent-3-en-2-one);tris(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);pentakis(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol);1-methyl-2-phenylimidazole
SMILESCC(=O)C(=C(C)O)c1ccccc1.CC(=O)C(=C(C)O)c1ccccc1.CC(=O)C(=C(C)O)c1ccncc1.CC(=O)C(=C(C)O)c1ccncc1.CC(=O)C(=C(C)O)c1ccncc1.COc1c[c-]c(-c2nccn2C)c(CO)c1.COc1c[c-]c(-c2nccn2C)c(CO)c1.Cn1ccnc1-c1[c-]cc(F)cc1F.Cn1ccnc1-c1[c-]cc(F)cc1F.Cn1ccnc1-c1[c-]cccc1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C12H13N2O2.2C11H12O2.2C10H7F2N2.C10H9N2.3C10H11NO2.5Ir/c2*1-14-6-5-13-12(14)11-4-3-10(16-2)7-9(11)8-15;2*1-8(12)11(9(2)13)10-6-4-3-5-7-10;2*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;3*1-7(12)10(8(2)13)9-3-5-11-6-4-9;;;;;/h2*3,5-7,15H,8H2,1-2H3;2*3-7,12H,1-2H3;2*2,4-6H,1H3;2-5,7-8H,1H3;3*3-6,12H,1-2H3;;;;;/q2*-1;;;3*-1;;;;;;;;
InChIKeySUVCUSASDJGKIU-UHFFFAOYSA-N
XLogP19.99
TPSA373.19 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds19
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002823.17
LogP ≤ 519.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

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'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);bis(4-hydroxy-3-phenylpent-3-en-2-one);tris(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);pentakis(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol);1-methyl-2-phenylimidazole?
The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);bis(4-hydroxy-3-phenylpent-3-en-2-one);tris(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);pentakis(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol);1-methyl-2-phenylimidazole (CID 158360353) is bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);bis(4-hydroxy-3-phenylpent-3-en-2-one);tris(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);pentakis(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol);1-methyl-2-phenylimidazole.
What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);bis(4-hydroxy-3-phenylpent-3-en-2-one);tris(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);pentakis(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol);1-methyl-2-phenylimidazole?
The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);bis(4-hydroxy-3-phenylpent-3-en-2-one);tris(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);pentakis(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol);1-methyl-2-phenylimidazole is CC(=O)C(=C(C)O)c1ccccc1.CC(=O)C(=C(C)O)c1ccccc1.CC(=O)C(=C(C)O)c1ccncc1.CC(=O)C(=C(C)O)c1ccncc1.CC(=O)C(=C(C)O)c1ccncc1.COc1c[c-]c(-c2nccn2C)c(CO)c1.COc1c[c-]c(-c2nccn2C)c(CO)c1.Cn1ccnc1-c1[c-]cc(F)cc1F.Cn1ccnc1-c1[c-]cc(F)cc1F.Cn1ccnc1-c1[c-]cccc1.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);bis(4-hydroxy-3-phenylpent-3-en-2-one);tris(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);pentakis(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol);1-methyl-2-phenylimidazole?
The InChIKey is SUVCUSASDJGKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H13N2O2.2C11H12O2.2C10H7F2N2.C10H9N2.3C10H11NO2.5Ir/c2*1-14-6-5-13-12(14)11-4-3-10(16-2)7-9(11)8-15;2*1-8(12)11(9(2)13)10-6-4-3-5-7-10;2*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;3*1-7(12)10(8(2)13)9-3-5-11-6-4-9;;;;;/h2*3,5-7,15H,8H2,1-2H3;2*3-7,12H,1-2H3;2*2,4-6H,1H3;2-5,7-8H,1H3;3*3-6,12H,1-2H3;;;;;/q2*-1;;;3*-1;;;;;;;;.
What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);bis(4-hydroxy-3-phenylpent-3-en-2-one);tris(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);pentakis(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol);1-methyl-2-phenylimidazole?
bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);bis(4-hydroxy-3-phenylpent-3-en-2-one);tris(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);pentakis(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol);1-methyl-2-phenylimidazole has a molecular weight of 2823.17 g/mol, XLogP of 19.99, 19 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);bis(4-hydroxy-3-phenylpent-3-en-2-one);tris(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);pentakis(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol);1-methyl-2-phenylimidazole is sourced from PubChem (CID 158360353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).