8-[2-(3,5-dimethylphenyl)furo[3,2-c]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-methyl-8-[2-(4-methylphenyl)furo[3,2-c]pyridin-6-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[2-(2,4,6-trimethylphenyl)furo[3,2-c]pyridin-6-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide

C96H81Ir3N6O12-3 — CID 159734062

IUPAC8-[2-(3,5-dimethylphenyl)furo[3,2-c]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-methyl-8-[2-(4-methylphenyl)furo[3,2-c]pyridin-6-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[2-(2,4,6-trimethylphenyl)furo[3,2-c]pyridin-6-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc(C)c(-c2cc3cnc(-c4[c-]ccc5c4oc4nc(C)ccc45)cc3o2)c(C)c1.Cc1cc(C)cc(-c2cc3cnc(-c4[c-]ccc5c4oc4nc(C)ccc45)cc3o2)c1.Cc1ccc(-c2cc3cnc(-c4[c-]ccc5c4oc4nc(C)ccc45)cc3o2)cc1.[Ir].[Ir].[Ir]
InChIInChI=1S/C28H21N2O2.C27H19N2O2.C26H17N2O2.3C5H8O2.3Ir/c1-15-10-16(2)26(17(3)11-15)25-12-19-14-29-23(13-24(19)31-25)22-7-5-6-20-21-9-8-18(4)30-28(21)32-27(20)22;1-15-9-16(2)11-18(10-15)24-12-19-14-28-23(13-25(19)30-24)22-6-4-5-20-21-8-7-17(3)29-27(21)31-26(20)22;1-15-6-9-17(10-7-15)23-12-18-14-27-22(13-24(18)29-23)21-5-3-4-19-20-11-8-16(2)28-26(20)30-25(19)21;3*1-4(6)3-5(2)7;;;/h5-6,8-14H,1-4H3;4-5,7-14H,1-3H3;3-4,6-14H,1-2H3;3*3,6H,1-2H3;;;/q3*-1;;;;;;
InChIKeyQAGGLCSSMZLTCT-UHFFFAOYSA-N
MW2087.38 g/mol
LogP24.65
Rot. Bonds9

About 8-[2-(3,5-dimethylphenyl)furo[3,2-c]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-methyl-8-[2-(4-methylphenyl)furo[3,2-c]pyridin-6-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[2-(2,4,6-trimethylphenyl)furo[3,2-c]pyridin-6-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide

8-[2-(3,5-dimethylphenyl)furo[3,2-c]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-methyl-8-[2-(4-methylphenyl)furo[3,2-c]pyridin-6-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[2-(2,4,6-trimethylphenyl)furo[3,2-c]pyridin-6-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 159734062) has the molecular formula C96H81Ir3N6O12-3 and a molecular weight of 2087.38 g/mol. Its IUPAC name is 8-[2-(3,5-dimethylphenyl)furo[3,2-c]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-methyl-8-[2-(4-methylphenyl)furo[3,2-c]pyridin-6-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[2-(2,4,6-trimethylphenyl)furo[3,2-c]pyridin-6-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

Compound Name8-[2-(3,5-dimethylphenyl)furo[3,2-c]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-methyl-8-[2-(4-methylphenyl)furo[3,2-c]pyridin-6-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[2-(2,4,6-trimethylphenyl)furo[3,2-c]pyridin-6-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
PubChem CID159734062
Molecular FormulaC96H81Ir3N6O12-3
Molecular Weight2087.38 g/mol
Exact Mass2088.48
IUPAC Name8-[2-(3,5-dimethylphenyl)furo[3,2-c]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-methyl-8-[2-(4-methylphenyl)furo[3,2-c]pyridin-6-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[2-(2,4,6-trimethylphenyl)furo[3,2-c]pyridin-6-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc(C)c(-c2cc3cnc(-c4[c-]ccc5c4oc4nc(C)ccc45)cc3o2)c(C)c1.Cc1cc(C)cc(-c2cc3cnc(-c4[c-]ccc5c4oc4nc(C)ccc45)cc3o2)c1.Cc1ccc(-c2cc3cnc(-c4[c-]ccc5c4oc4nc(C)ccc45)cc3o2)cc1.[Ir].[Ir].[Ir]
InChIInChI=1S/C28H21N2O2.C27H19N2O2.C26H17N2O2.3C5H8O2.3Ir/c1-15-10-16(2)26(17(3)11-15)25-12-19-14-29-23(13-24(19)31-25)22-7-5-6-20-21-9-8-18(4)30-28(21)32-27(20)22;1-15-9-16(2)11-18(10-15)24-12-19-14-28-23(13-25(19)30-24)22-6-4-5-20-21-8-7-17(3)29-27(21)31-26(20)22;1-15-6-9-17(10-7-15)23-12-18-14-27-22(13-24(18)29-23)21-5-3-4-19-20-11-8-16(2)28-26(20)30-25(19)21;3*1-4(6)3-5(2)7;;;/h5-6,8-14H,1-4H3;4-5,7-14H,1-3H3;3-4,6-14H,1-2H3;3*3,6H,1-2H3;;;/q3*-1;;;;;;
InChIKeyQAGGLCSSMZLTCT-UHFFFAOYSA-N
XLogP24.65
TPSA268.08 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002087.38
LogP ≤ 524.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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 8-[2-(3,5-dimethylphenyl)furo[3,2-c]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-methyl-8-[2-(4-methylphenyl)furo[3,2-c]pyridin-6-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[2-(2,4,6-trimethylphenyl)furo[3,2-c]pyridin-6-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide with MolForge

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Related Compounds

8-[2-[4-(2,6-dimethylphenyl)phenyl]furo[3,2-c]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626077
(Z)-4-hydroxypent-3-en-2-one;iridium;2-methyl-8-[2-(2,4,6-trimethylphenyl)furo[3,2-b]pyridin-5-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 155628585
8-[2-(3,5-ditert-butylphenyl)furo[2,3-c]pyridin-5-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626342
5-(3H-dibenzofuran-3-id-4-yl)-2-(4-fluorophenyl)furo[2,3-c]pyridine;8-[2-(2,6-dimethylphenyl)furo[2,3-c]pyridin-5-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-methyl-8-(2-phenylfuro[2,3-c]pyridin-5-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 159604453
8-[2-[4-(2,6-dimethylphenyl)phenyl]furo[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155629215
(Z)-4-hydroxypent-3-en-2-one;iridium;2-methyl-8-[2-(4-methylphenyl)thieno[3,2-b]pyridin-5-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 155629187
6-(3H-dibenzofuran-3-id-4-yl)-2-(2,4,6-trimethylphenyl)furo[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155628678
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
2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3H-dibenzofuran-3-id-4-yl)furo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626295
8-[2-(2,6-dimethylphenyl)thieno[3,2-b]pyridin-5-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155629179
8-[2-(3,5-ditert-butylphenyl)thieno[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155629255
2-(2,6-dimethylphenyl)-6-(3-phenylbenzene-6-id-1-yl)furo[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626171

Frequently Asked Questions

What is the IUPAC name of 8-[2-(3,5-dimethylphenyl)furo[3,2-c]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-methyl-8-[2-(4-methylphenyl)furo[3,2-c]pyridin-6-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[2-(2,4,6-trimethylphenyl)furo[3,2-c]pyridin-6-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?
The IUPAC name of 8-[2-(3,5-dimethylphenyl)furo[3,2-c]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-methyl-8-[2-(4-methylphenyl)furo[3,2-c]pyridin-6-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[2-(2,4,6-trimethylphenyl)furo[3,2-c]pyridin-6-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 159734062) is 8-[2-(3,5-dimethylphenyl)furo[3,2-c]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-methyl-8-[2-(4-methylphenyl)furo[3,2-c]pyridin-6-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[2-(2,4,6-trimethylphenyl)furo[3,2-c]pyridin-6-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide.
What is the SMILES notation for 8-[2-(3,5-dimethylphenyl)furo[3,2-c]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-methyl-8-[2-(4-methylphenyl)furo[3,2-c]pyridin-6-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[2-(2,4,6-trimethylphenyl)furo[3,2-c]pyridin-6-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?
The canonical SMILES for 8-[2-(3,5-dimethylphenyl)furo[3,2-c]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-methyl-8-[2-(4-methylphenyl)furo[3,2-c]pyridin-6-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[2-(2,4,6-trimethylphenyl)furo[3,2-c]pyridin-6-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc(C)c(-c2cc3cnc(-c4[c-]ccc5c4oc4nc(C)ccc45)cc3o2)c(C)c1.Cc1cc(C)cc(-c2cc3cnc(-c4[c-]ccc5c4oc4nc(C)ccc45)cc3o2)c1.Cc1ccc(-c2cc3cnc(-c4[c-]ccc5c4oc4nc(C)ccc45)cc3o2)cc1.[Ir].[Ir].[Ir].
What is the InChIKey of 8-[2-(3,5-dimethylphenyl)furo[3,2-c]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-methyl-8-[2-(4-methylphenyl)furo[3,2-c]pyridin-6-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[2-(2,4,6-trimethylphenyl)furo[3,2-c]pyridin-6-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?
The InChIKey is QAGGLCSSMZLTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N2O2.C27H19N2O2.C26H17N2O2.3C5H8O2.3Ir/c1-15-10-16(2)26(17(3)11-15)25-12-19-14-29-23(13-24(19)31-25)22-7-5-6-20-21-9-8-18(4)30-28(21)32-27(20)22;1-15-9-16(2)11-18(10-15)24-12-19-14-28-23(13-25(19)30-24)22-6-4-5-20-21-8-7-17(3)29-27(21)31-26(20)22;1-15-6-9-17(10-7-15)23-12-18-14-27-22(13-24(18)29-23)21-5-3-4-19-20-11-8-16(2)28-26(20)30-25(19)21;3*1-4(6)3-5(2)7;;;/h5-6,8-14H,1-4H3;4-5,7-14H,1-3H3;3-4,6-14H,1-2H3;3*3,6H,1-2H3;;;/q3*-1;;;;;;.
What are the key properties of 8-[2-(3,5-dimethylphenyl)furo[3,2-c]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-methyl-8-[2-(4-methylphenyl)furo[3,2-c]pyridin-6-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[2-(2,4,6-trimethylphenyl)furo[3,2-c]pyridin-6-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?
8-[2-(3,5-dimethylphenyl)furo[3,2-c]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-methyl-8-[2-(4-methylphenyl)furo[3,2-c]pyridin-6-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[2-(2,4,6-trimethylphenyl)furo[3,2-c]pyridin-6-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 2087.38 g/mol, XLogP of 24.65, 9 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3,5-dimethylphenyl)furo[3,2-c]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-methyl-8-[2-(4-methylphenyl)furo[3,2-c]pyridin-6-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[2-(2,4,6-trimethylphenyl)furo[3,2-c]pyridin-6-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 159734062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).