2-(3,5-ditert-butylphenyl)-5-(3,5-dimethylbenzene-6-id-1-yl)furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-[2,6-di(propan-2-yl)phenyl]furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-propan-2-ylphenyl)furo[2,3-c]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)

C95H106Ir3N3O9-3 — CID 161174618

IUPAC2-(3,5-ditert-butylphenyl)-5-(3,5-dimethylbenzene-6-id-1-yl)furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-[2,6-di(propan-2-yl)phenyl]furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-propan-2-ylphenyl)furo[2,3-c]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1[c-]c(-c2cc3cc(-c4c(C(C)C)cccc4C(C)C)oc3cn2)cc(C)c1.Cc1[c-]c(-c2cc3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)oc3cn2)cc(C)c1.Cc1[c-]c(-c2cc3cc(-c4ccc(C(C)C)cc4)oc3cn2)cc(C)c1.[Ir].[Ir].[Ir]
InChIInChI=1S/C29H32NO.C27H28NO.C24H22NO.3C5H8O2.3Ir/c1-18-9-19(2)11-20(10-18)25-14-22-15-26(31-27(22)17-30-25)21-12-23(28(3,4)5)16-24(13-21)29(6,7)8;1-16(2)22-8-7-9-23(17(3)4)27(22)25-14-21-13-24(28-15-26(21)29-25)20-11-18(5)10-19(6)12-20;1-15(2)18-5-7-19(8-6-18)23-13-21-12-22(25-14-24(21)26-23)20-10-16(3)9-17(4)11-20;3*1-4(6)3-5(2)7;;;/h9-10,12-17H,1-8H3;7-11,13-17H,1-6H3;5-10,12-15H,1-4H3;3*3,6H,1-2H3;;;/q3*-1;;;;;;
InChIKeyWCWBFFRKZRUVJZ-UHFFFAOYSA-N
MW2010.56 g/mol
LogP25.81
Rot. Bonds12

About 2-(3,5-ditert-butylphenyl)-5-(3,5-dimethylbenzene-6-id-1-yl)furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-[2,6-di(propan-2-yl)phenyl]furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-propan-2-ylphenyl)furo[2,3-c]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)

2-(3,5-ditert-butylphenyl)-5-(3,5-dimethylbenzene-6-id-1-yl)furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-[2,6-di(propan-2-yl)phenyl]furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-propan-2-ylphenyl)furo[2,3-c]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium) (PubChem CID 161174618) has the molecular formula C95H106Ir3N3O9-3 and a molecular weight of 2010.56 g/mol. Its IUPAC name is 2-(3,5-ditert-butylphenyl)-5-(3,5-dimethylbenzene-6-id-1-yl)furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-[2,6-di(propan-2-yl)phenyl]furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-propan-2-ylphenyl)furo[2,3-c]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium).

Molecular Properties

Compound Name2-(3,5-ditert-butylphenyl)-5-(3,5-dimethylbenzene-6-id-1-yl)furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-[2,6-di(propan-2-yl)phenyl]furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-propan-2-ylphenyl)furo[2,3-c]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)
PubChem CID161174618
Molecular FormulaC95H106Ir3N3O9-3
Molecular Weight2010.56 g/mol
Exact Mass2011.68
IUPAC Name2-(3,5-ditert-butylphenyl)-5-(3,5-dimethylbenzene-6-id-1-yl)furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-[2,6-di(propan-2-yl)phenyl]furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-propan-2-ylphenyl)furo[2,3-c]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1[c-]c(-c2cc3cc(-c4c(C(C)C)cccc4C(C)C)oc3cn2)cc(C)c1.Cc1[c-]c(-c2cc3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)oc3cn2)cc(C)c1.Cc1[c-]c(-c2cc3cc(-c4ccc(C(C)C)cc4)oc3cn2)cc(C)c1.[Ir].[Ir].[Ir]
InChIInChI=1S/C29H32NO.C27H28NO.C24H22NO.3C5H8O2.3Ir/c1-18-9-19(2)11-20(10-18)25-14-22-15-26(31-27(22)17-30-25)21-12-23(28(3,4)5)16-24(13-21)29(6,7)8;1-16(2)22-8-7-9-23(17(3)4)27(22)25-14-21-13-24(28-15-26(21)29-25)20-11-18(5)10-19(6)12-20;1-15(2)18-5-7-19(8-6-18)23-13-21-12-22(25-14-24(21)26-23)20-10-16(3)9-17(4)11-20;3*1-4(6)3-5(2)7;;;/h9-10,12-17H,1-8H3;7-11,13-17H,1-6H3;5-10,12-15H,1-4H3;3*3,6H,1-2H3;;;/q3*-1;;;;;;
InChIKeyWCWBFFRKZRUVJZ-UHFFFAOYSA-N
XLogP25.81
TPSA189.99 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002010.56
LogP ≤ 525.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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-(3,5-ditert-butylphenyl)-5-(3,5-dimethylbenzene-6-id-1-yl)furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-[2,6-di(propan-2-yl)phenyl]furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-propan-2-ylphenyl)furo[2,3-c]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium) with MolForge

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Related Compounds

5-(3,5-dimethylbenzene-6-id-1-yl)-2-[3,5-di(propan-2-yl)phenyl]furo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626590
6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-propan-2-ylphenyl)furo[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626517
5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-phenylfuro[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626772
2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)furo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626401
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-propan-2-ylphenyl)furo[2,3-c]pyridine;iridium
CID 155626591
2-(4-tert-butyl-2,6-dimethylphenyl)-6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)furo[3,2-c]pyridine;6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)furo[3,2-c]pyridine;6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)furo[3,2-c]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)
CID 158357128
6-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,6-dimethylphenyl)furo[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626577
2-(4-tert-butylphenyl)-5-(3,5-dimethylbenzene-6-id-1-yl)furo[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155628491
6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)furo[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626096
5-(3,5-dimethylbenzene-6-id-1-yl)-2,3-diphenylfuro[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-fluorophenyl)furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-phenylfuro[2,3-c]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)
CID 161128102
2-(3,5-ditert-butylphenyl)-6-phenylthieno[3,2-c]pyridine;2-[2,6-di(propan-2-yl)phenyl]-6-phenylthieno[3,2-c]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium);6-phenyl-2-(4-propan-2-ylphenyl)thieno[3,2-c]pyridine
CID 158017498
(Z)-4-hydroxypent-3-en-2-one;iridium;2-(4-methylphenyl)-5-(3-phenylbenzene-6-id-1-yl)furo[2,3-c]pyridine
CID 155626083

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butylphenyl)-5-(3,5-dimethylbenzene-6-id-1-yl)furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-[2,6-di(propan-2-yl)phenyl]furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-propan-2-ylphenyl)furo[2,3-c]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)?
The IUPAC name of 2-(3,5-ditert-butylphenyl)-5-(3,5-dimethylbenzene-6-id-1-yl)furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-[2,6-di(propan-2-yl)phenyl]furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-propan-2-ylphenyl)furo[2,3-c]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium) (CID 161174618) is 2-(3,5-ditert-butylphenyl)-5-(3,5-dimethylbenzene-6-id-1-yl)furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-[2,6-di(propan-2-yl)phenyl]furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-propan-2-ylphenyl)furo[2,3-c]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium).
What is the SMILES notation for 2-(3,5-ditert-butylphenyl)-5-(3,5-dimethylbenzene-6-id-1-yl)furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-[2,6-di(propan-2-yl)phenyl]furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-propan-2-ylphenyl)furo[2,3-c]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)?
The canonical SMILES for 2-(3,5-ditert-butylphenyl)-5-(3,5-dimethylbenzene-6-id-1-yl)furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-[2,6-di(propan-2-yl)phenyl]furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-propan-2-ylphenyl)furo[2,3-c]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium) is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1[c-]c(-c2cc3cc(-c4c(C(C)C)cccc4C(C)C)oc3cn2)cc(C)c1.Cc1[c-]c(-c2cc3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)oc3cn2)cc(C)c1.Cc1[c-]c(-c2cc3cc(-c4ccc(C(C)C)cc4)oc3cn2)cc(C)c1.[Ir].[Ir].[Ir].
What is the InChIKey of 2-(3,5-ditert-butylphenyl)-5-(3,5-dimethylbenzene-6-id-1-yl)furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-[2,6-di(propan-2-yl)phenyl]furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-propan-2-ylphenyl)furo[2,3-c]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)?
The InChIKey is WCWBFFRKZRUVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32NO.C27H28NO.C24H22NO.3C5H8O2.3Ir/c1-18-9-19(2)11-20(10-18)25-14-22-15-26(31-27(22)17-30-25)21-12-23(28(3,4)5)16-24(13-21)29(6,7)8;1-16(2)22-8-7-9-23(17(3)4)27(22)25-14-21-13-24(28-15-26(21)29-25)20-11-18(5)10-19(6)12-20;1-15(2)18-5-7-19(8-6-18)23-13-21-12-22(25-14-24(21)26-23)20-10-16(3)9-17(4)11-20;3*1-4(6)3-5(2)7;;;/h9-10,12-17H,1-8H3;7-11,13-17H,1-6H3;5-10,12-15H,1-4H3;3*3,6H,1-2H3;;;/q3*-1;;;;;;.
What are the key properties of 2-(3,5-ditert-butylphenyl)-5-(3,5-dimethylbenzene-6-id-1-yl)furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-[2,6-di(propan-2-yl)phenyl]furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-propan-2-ylphenyl)furo[2,3-c]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)?
2-(3,5-ditert-butylphenyl)-5-(3,5-dimethylbenzene-6-id-1-yl)furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-[2,6-di(propan-2-yl)phenyl]furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-propan-2-ylphenyl)furo[2,3-c]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium) has a molecular weight of 2010.56 g/mol, XLogP of 25.81, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butylphenyl)-5-(3,5-dimethylbenzene-6-id-1-yl)furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-[2,6-di(propan-2-yl)phenyl]furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-propan-2-ylphenyl)furo[2,3-c]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium) is sourced from PubChem (CID 161174618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).