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

C183H178F4Ir9N27O16-11 — CID 158099834

IUPAC1-(2,6-diethylphenyl)-2-phenylimidazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);tris(4-hydroxy-3-phenylpent-3-en-2-one);tris(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);nonakis(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol);4-(1-methylimidazol-2-yl)-3H-pyridin-3-ide;tetrakis(1-methyl-2-phenylimidazole);1-phenyl-1,2,4-triazole
SMILESCC(=O)C(=C(C)O)c1ccccc1.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.CCc1cccc(CC)c1-n1ccnc1-c1[c-]cccc1.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.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cncc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-n1cncn1
InChIInChI=1S/C19H19N2.2C12H13N2O2.3C11H12O2.2C10H7F2N2.4C10H9N2.3C10H11NO2.C9H8N3.C8H6N3.9Ir/c1-3-15-11-8-12-16(4-2)18(15)21-14-13-20-19(21)17-9-6-5-7-10-17;2*1-14-6-5-13-12(14)11-4-3-10(16-2)7-9(11)8-15;3*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;4*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;1-12-7-6-11-9(12)8-2-4-10-5-3-8;1-2-4-8(5-3-1)11-7-9-6-10-11;;;;;;;;;/h5-9,11-14H,3-4H2,1-2H3;2*3,5-7,15H,8H2,1-2H3;3*3-7,12H,1-2H3;2*2,4-6H,1H3;4*2-5,7-8H,1H3;3*3-6,12H,1-2H3;2,4-7H,1H3;1-4,6-7H;;;;;;;;;/q3*-1;;;;6*-1;;;;2*-1;;;;;;;;;
InChIKeyKLXNCMKUQOWCKC-UHFFFAOYSA-N
MW4817.56 g/mol
LogP35.02
Rot. Bonds30

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

1-(2,6-diethylphenyl)-2-phenylimidazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);tris(4-hydroxy-3-phenylpent-3-en-2-one);tris(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);nonakis(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol);4-(1-methylimidazol-2-yl)-3H-pyridin-3-ide;tetrakis(1-methyl-2-phenylimidazole);1-phenyl-1,2,4-triazole (PubChem CID 158099834) has the molecular formula C183H178F4Ir9N27O16-11 and a molecular weight of 4817.56 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-2-phenylimidazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);tris(4-hydroxy-3-phenylpent-3-en-2-one);tris(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);nonakis(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol);4-(1-methylimidazol-2-yl)-3H-pyridin-3-ide;tetrakis(1-methyl-2-phenylimidazole);1-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-2-phenylimidazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);tris(4-hydroxy-3-phenylpent-3-en-2-one);tris(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);nonakis(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol);4-(1-methylimidazol-2-yl)-3H-pyridin-3-ide;tetrakis(1-methyl-2-phenylimidazole);1-phenyl-1,2,4-triazole
PubChem CID158099834
Molecular FormulaC183H178F4Ir9N27O16-11
Molecular Weight4817.56 g/mol
Exact Mass4822.06
IUPAC Name1-(2,6-diethylphenyl)-2-phenylimidazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);tris(4-hydroxy-3-phenylpent-3-en-2-one);tris(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);nonakis(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol);4-(1-methylimidazol-2-yl)-3H-pyridin-3-ide;tetrakis(1-methyl-2-phenylimidazole);1-phenyl-1,2,4-triazole
SMILESCC(=O)C(=C(C)O)c1ccccc1.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.CCc1cccc(CC)c1-n1ccnc1-c1[c-]cccc1.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.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cncc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-n1cncn1
InChIInChI=1S/C19H19N2.2C12H13N2O2.3C11H12O2.2C10H7F2N2.4C10H9N2.3C10H11NO2.C9H8N3.C8H6N3.9Ir/c1-3-15-11-8-12-16(4-2)18(15)21-14-13-20-19(21)17-9-6-5-7-10-17;2*1-14-6-5-13-12(14)11-4-3-10(16-2)7-9(11)8-15;3*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;4*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;1-12-7-6-11-9(12)8-2-4-10-5-3-8;1-2-4-8(5-3-1)11-7-9-6-10-11;;;;;;;;;/h5-9,11-14H,3-4H2,1-2H3;2*3,5-7,15H,8H2,1-2H3;3*3-7,12H,1-2H3;2*2,4-6H,1H3;4*2-5,7-8H,1H3;3*3-6,12H,1-2H3;2,4-7H,1H3;1-4,6-7H;;;;;;;;;/q3*-1;;;;6*-1;;;;2*-1;;;;;;;;;
InChIKeyKLXNCMKUQOWCKC-UHFFFAOYSA-N
XLogP35.02
TPSA543.19 Ų
H-Bond Donors8
H-Bond Acceptors43
Rotatable Bonds30
Heavy Atoms239
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004817.56
LogP ≤ 535.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1043

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'}

Analyze 1-(2,6-diethylphenyl)-2-phenylimidazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);tris(4-hydroxy-3-phenylpent-3-en-2-one);tris(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);nonakis(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol);4-(1-methylimidazol-2-yl)-3H-pyridin-3-ide;tetrakis(1-methyl-2-phenylimidazole);1-phenyl-1,2,4-triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-2-phenylimidazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);tris(4-hydroxy-3-phenylpent-3-en-2-one);tris(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);nonakis(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol);4-(1-methylimidazol-2-yl)-3H-pyridin-3-ide;tetrakis(1-methyl-2-phenylimidazole);1-phenyl-1,2,4-triazole?
The IUPAC name of 1-(2,6-diethylphenyl)-2-phenylimidazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);tris(4-hydroxy-3-phenylpent-3-en-2-one);tris(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);nonakis(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol);4-(1-methylimidazol-2-yl)-3H-pyridin-3-ide;tetrakis(1-methyl-2-phenylimidazole);1-phenyl-1,2,4-triazole (CID 158099834) is 1-(2,6-diethylphenyl)-2-phenylimidazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);tris(4-hydroxy-3-phenylpent-3-en-2-one);tris(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);nonakis(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol);4-(1-methylimidazol-2-yl)-3H-pyridin-3-ide;tetrakis(1-methyl-2-phenylimidazole);1-phenyl-1,2,4-triazole.
What is the SMILES notation for 1-(2,6-diethylphenyl)-2-phenylimidazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);tris(4-hydroxy-3-phenylpent-3-en-2-one);tris(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);nonakis(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol);4-(1-methylimidazol-2-yl)-3H-pyridin-3-ide;tetrakis(1-methyl-2-phenylimidazole);1-phenyl-1,2,4-triazole?
The canonical SMILES for 1-(2,6-diethylphenyl)-2-phenylimidazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);tris(4-hydroxy-3-phenylpent-3-en-2-one);tris(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);nonakis(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol);4-(1-methylimidazol-2-yl)-3H-pyridin-3-ide;tetrakis(1-methyl-2-phenylimidazole);1-phenyl-1,2,4-triazole is CC(=O)C(=C(C)O)c1ccccc1.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.CCc1cccc(CC)c1-n1ccnc1-c1[c-]cccc1.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.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cncc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-n1cncn1.
What is the InChIKey of 1-(2,6-diethylphenyl)-2-phenylimidazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);tris(4-hydroxy-3-phenylpent-3-en-2-one);tris(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);nonakis(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol);4-(1-methylimidazol-2-yl)-3H-pyridin-3-ide;tetrakis(1-methyl-2-phenylimidazole);1-phenyl-1,2,4-triazole?
The InChIKey is KLXNCMKUQOWCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N2.2C12H13N2O2.3C11H12O2.2C10H7F2N2.4C10H9N2.3C10H11NO2.C9H8N3.C8H6N3.9Ir/c1-3-15-11-8-12-16(4-2)18(15)21-14-13-20-19(21)17-9-6-5-7-10-17;2*1-14-6-5-13-12(14)11-4-3-10(16-2)7-9(11)8-15;3*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;4*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;1-12-7-6-11-9(12)8-2-4-10-5-3-8;1-2-4-8(5-3-1)11-7-9-6-10-11;;;;;;;;;/h5-9,11-14H,3-4H2,1-2H3;2*3,5-7,15H,8H2,1-2H3;3*3-7,12H,1-2H3;2*2,4-6H,1H3;4*2-5,7-8H,1H3;3*3-6,12H,1-2H3;2,4-7H,1H3;1-4,6-7H;;;;;;;;;/q3*-1;;;;6*-1;;;;2*-1;;;;;;;;;.
What are the key properties of 1-(2,6-diethylphenyl)-2-phenylimidazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);tris(4-hydroxy-3-phenylpent-3-en-2-one);tris(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);nonakis(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol);4-(1-methylimidazol-2-yl)-3H-pyridin-3-ide;tetrakis(1-methyl-2-phenylimidazole);1-phenyl-1,2,4-triazole?
1-(2,6-diethylphenyl)-2-phenylimidazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);tris(4-hydroxy-3-phenylpent-3-en-2-one);tris(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);nonakis(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol);4-(1-methylimidazol-2-yl)-3H-pyridin-3-ide;tetrakis(1-methyl-2-phenylimidazole);1-phenyl-1,2,4-triazole has a molecular weight of 4817.56 g/mol, XLogP of 35.02, 30 rotatable bonds, 8 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-2-phenylimidazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole);tris(4-hydroxy-3-phenylpent-3-en-2-one);tris(4-hydroxy-3-pyridin-4-ylpent-3-en-2-one);nonakis(iridium);bis([5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol);4-(1-methylimidazol-2-yl)-3H-pyridin-3-ide;tetrakis(1-methyl-2-phenylimidazole);1-phenyl-1,2,4-triazole is sourced from PubChem (CID 158099834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).