2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(2-tert-butyl-4,6-dimethylphenyl)-2-phenylimidazole;2-(3H-dibenzofuran-3-id-2-yl)-1-(2,6-dimethylphenyl)imidazole;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxy-2,6-dimethylphenyl)-2-phenylimidazole;1-phenylisoquinoline

C100H91Ir5N8O6S-5 — CID 157340626

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(2-tert-butyl-4,6-dimethylphenyl)-2-phenylimidazole;2-(3H-dibenzofuran-3-id-2-yl)-1-(2,6-dimethylphenyl)imidazole;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxy-2,6-dimethylphenyl)-2-phenylimidazole;1-phenylisoquinoline
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.COc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C(C)(C)C)c1.Cc1cccc(C)c1-n1ccnc1-c1[c-]cc2oc3ccccc3c2c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C23H17N2O.C21H23N2.C18H17N2O.C15H10N.C13H8NS.2C5H8O2.5Ir/c1-15-6-5-7-16(2)22(15)25-13-12-24-23(25)17-10-11-21-19(14-17)18-8-3-4-9-20(18)26-21;1-15-13-16(2)19(18(14-15)21(3,4)5)23-12-11-22-20(23)17-9-7-6-8-10-17;1-13-11-16(21-3)12-14(2)17(13)20-10-9-19-18(20)15-7-5-4-6-8-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;2*1-4(6)3-5(2)7;;;;;/h3-9,11-14H,1-2H3;6-9,11-14H,1-5H3;4-7,9-12H,1-3H3;1-7,9-11H;1-8H;2*3,6H,1-2H3;;;;;/q5*-1;;;;;;;
InChIKeyUPHRKDUXUQYZSK-UHFFFAOYSA-N
MW2494.03 g/mol
LogP24.60
Rot. Bonds11

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(2-tert-butyl-4,6-dimethylphenyl)-2-phenylimidazole;2-(3H-dibenzofuran-3-id-2-yl)-1-(2,6-dimethylphenyl)imidazole;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxy-2,6-dimethylphenyl)-2-phenylimidazole;1-phenylisoquinoline

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(2-tert-butyl-4,6-dimethylphenyl)-2-phenylimidazole;2-(3H-dibenzofuran-3-id-2-yl)-1-(2,6-dimethylphenyl)imidazole;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxy-2,6-dimethylphenyl)-2-phenylimidazole;1-phenylisoquinoline (PubChem CID 157340626) has the molecular formula C100H91Ir5N8O6S-5 and a molecular weight of 2494.03 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(2-tert-butyl-4,6-dimethylphenyl)-2-phenylimidazole;2-(3H-dibenzofuran-3-id-2-yl)-1-(2,6-dimethylphenyl)imidazole;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxy-2,6-dimethylphenyl)-2-phenylimidazole;1-phenylisoquinoline.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(2-tert-butyl-4,6-dimethylphenyl)-2-phenylimidazole;2-(3H-dibenzofuran-3-id-2-yl)-1-(2,6-dimethylphenyl)imidazole;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxy-2,6-dimethylphenyl)-2-phenylimidazole;1-phenylisoquinoline
PubChem CID157340626
Molecular FormulaC100H91Ir5N8O6S-5
Molecular Weight2494.03 g/mol
Exact Mass2496.50
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(2-tert-butyl-4,6-dimethylphenyl)-2-phenylimidazole;2-(3H-dibenzofuran-3-id-2-yl)-1-(2,6-dimethylphenyl)imidazole;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxy-2,6-dimethylphenyl)-2-phenylimidazole;1-phenylisoquinoline
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.COc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C(C)(C)C)c1.Cc1cccc(C)c1-n1ccnc1-c1[c-]cc2oc3ccccc3c2c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C23H17N2O.C21H23N2.C18H17N2O.C15H10N.C13H8NS.2C5H8O2.5Ir/c1-15-6-5-7-16(2)22(15)25-13-12-24-23(25)17-10-11-21-19(14-17)18-8-3-4-9-20(18)26-21;1-15-13-16(2)19(18(14-15)21(3,4)5)23-12-11-22-20(23)17-9-7-6-8-10-17;1-13-11-16(21-3)12-14(2)17(13)20-10-9-19-18(20)15-7-5-4-6-8-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;2*1-4(6)3-5(2)7;;;;;/h3-9,11-14H,1-2H3;6-9,11-14H,1-5H3;4-7,9-12H,1-3H3;1-7,9-11H;1-8H;2*3,6H,1-2H3;;;;;/q5*-1;;;;;;;
InChIKeyUPHRKDUXUQYZSK-UHFFFAOYSA-N
XLogP24.60
TPSA176.21 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002494.03
LogP ≤ 524.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(2-tert-butyl-4,6-dimethylphenyl)-2-phenylimidazole;2-(3H-dibenzofuran-3-id-2-yl)-1-(2,6-dimethylphenyl)imidazole;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxy-2,6-dimethylphenyl)-2-phenylimidazole;1-phenylisoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(2-tert-butyl-4,6-dimethylphenyl)-2-phenylimidazole;2-(3H-dibenzofuran-3-id-2-yl)-1-(2,6-dimethylphenyl)imidazole;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxy-2,6-dimethylphenyl)-2-phenylimidazole;1-phenylisoquinoline?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(2-tert-butyl-4,6-dimethylphenyl)-2-phenylimidazole;2-(3H-dibenzofuran-3-id-2-yl)-1-(2,6-dimethylphenyl)imidazole;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxy-2,6-dimethylphenyl)-2-phenylimidazole;1-phenylisoquinoline (CID 157340626) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(2-tert-butyl-4,6-dimethylphenyl)-2-phenylimidazole;2-(3H-dibenzofuran-3-id-2-yl)-1-(2,6-dimethylphenyl)imidazole;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxy-2,6-dimethylphenyl)-2-phenylimidazole;1-phenylisoquinoline.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(2-tert-butyl-4,6-dimethylphenyl)-2-phenylimidazole;2-(3H-dibenzofuran-3-id-2-yl)-1-(2,6-dimethylphenyl)imidazole;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxy-2,6-dimethylphenyl)-2-phenylimidazole;1-phenylisoquinoline?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(2-tert-butyl-4,6-dimethylphenyl)-2-phenylimidazole;2-(3H-dibenzofuran-3-id-2-yl)-1-(2,6-dimethylphenyl)imidazole;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxy-2,6-dimethylphenyl)-2-phenylimidazole;1-phenylisoquinoline is CC(=O)C=C(C)O.CC(=O)C=C(C)O.COc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C(C)(C)C)c1.Cc1cccc(C)c1-n1ccnc1-c1[c-]cc2oc3ccccc3c2c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(2-tert-butyl-4,6-dimethylphenyl)-2-phenylimidazole;2-(3H-dibenzofuran-3-id-2-yl)-1-(2,6-dimethylphenyl)imidazole;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxy-2,6-dimethylphenyl)-2-phenylimidazole;1-phenylisoquinoline?
The InChIKey is UPHRKDUXUQYZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N2O.C21H23N2.C18H17N2O.C15H10N.C13H8NS.2C5H8O2.5Ir/c1-15-6-5-7-16(2)22(15)25-13-12-24-23(25)17-10-11-21-19(14-17)18-8-3-4-9-20(18)26-21;1-15-13-16(2)19(18(14-15)21(3,4)5)23-12-11-22-20(23)17-9-7-6-8-10-17;1-13-11-16(21-3)12-14(2)17(13)20-10-9-19-18(20)15-7-5-4-6-8-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;2*1-4(6)3-5(2)7;;;;;/h3-9,11-14H,1-2H3;6-9,11-14H,1-5H3;4-7,9-12H,1-3H3;1-7,9-11H;1-8H;2*3,6H,1-2H3;;;;;/q5*-1;;;;;;;.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(2-tert-butyl-4,6-dimethylphenyl)-2-phenylimidazole;2-(3H-dibenzofuran-3-id-2-yl)-1-(2,6-dimethylphenyl)imidazole;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxy-2,6-dimethylphenyl)-2-phenylimidazole;1-phenylisoquinoline?
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(2-tert-butyl-4,6-dimethylphenyl)-2-phenylimidazole;2-(3H-dibenzofuran-3-id-2-yl)-1-(2,6-dimethylphenyl)imidazole;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxy-2,6-dimethylphenyl)-2-phenylimidazole;1-phenylisoquinoline has a molecular weight of 2494.03 g/mol, XLogP of 24.60, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(2-tert-butyl-4,6-dimethylphenyl)-2-phenylimidazole;2-(3H-dibenzofuran-3-id-2-yl)-1-(2,6-dimethylphenyl)imidazole;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxy-2,6-dimethylphenyl)-2-phenylimidazole;1-phenylisoquinoline is sourced from PubChem (CID 157340626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).