6-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)thieno[2,3-b]pyridine;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[2,3-b]pyridine;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)

C84H84Ir3N3O6S3-3 — CID 157286622

IUPAC6-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)thieno[2,3-b]pyridine;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[2,3-b]pyridine;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]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(-c2ccc3cc(-c4c(C)cc(C)cc4C)sc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3cc(-c4cc(C)cc(C)c4)sc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3cc(-c4ccc(C)cc4)sc3n2)cc(C)c1.[Ir].[Ir].[Ir]
InChIInChI=1S/C24H22NS.C23H20NS.C22H18NS.3C5H8O2.3Ir/c1-14-8-15(2)12-20(11-14)21-7-6-19-13-22(26-24(19)25-21)23-17(4)9-16(3)10-18(23)5;1-14-7-15(2)10-19(9-14)21-6-5-18-13-22(25-23(18)24-21)20-11-16(3)8-17(4)12-20;1-14-4-6-17(7-5-14)21-13-18-8-9-20(23-22(18)24-21)19-11-15(2)10-16(3)12-19;3*1-4(6)3-5(2)7;;;/h6-11,13H,1-5H3;5-9,11-13H,1-4H3;4-11,13H,1-3H3;3*3,6H,1-2H3;;;/q3*-1;;;;;;
InChIKeyXKGSMCDLSXQZRC-UHFFFAOYSA-N
MW1904.46 g/mol
LogP23.10
Rot. Bonds9

About 6-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)thieno[2,3-b]pyridine;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[2,3-b]pyridine;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)

6-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)thieno[2,3-b]pyridine;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[2,3-b]pyridine;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium) (PubChem CID 157286622) has the molecular formula C84H84Ir3N3O6S3-3 and a molecular weight of 1904.46 g/mol. Its IUPAC name is 6-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)thieno[2,3-b]pyridine;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[2,3-b]pyridine;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium).

Molecular Properties

Compound Name6-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)thieno[2,3-b]pyridine;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[2,3-b]pyridine;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)
PubChem CID157286622
Molecular FormulaC84H84Ir3N3O6S3-3
Molecular Weight1904.46 g/mol
Exact Mass1905.44
IUPAC Name6-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)thieno[2,3-b]pyridine;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[2,3-b]pyridine;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]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(-c2ccc3cc(-c4c(C)cc(C)cc4C)sc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3cc(-c4cc(C)cc(C)c4)sc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3cc(-c4ccc(C)cc4)sc3n2)cc(C)c1.[Ir].[Ir].[Ir]
InChIInChI=1S/C24H22NS.C23H20NS.C22H18NS.3C5H8O2.3Ir/c1-14-8-15(2)12-20(11-14)21-7-6-19-13-22(26-24(19)25-21)23-17(4)9-16(3)10-18(23)5;1-14-7-15(2)10-19(9-14)21-6-5-18-13-22(25-23(18)24-21)20-11-16(3)8-17(4)12-20;1-14-4-6-17(7-5-14)21-13-18-8-9-20(23-22(18)24-21)19-11-15(2)10-16(3)12-19;3*1-4(6)3-5(2)7;;;/h6-11,13H,1-5H3;5-9,11-13H,1-4H3;4-11,13H,1-3H3;3*3,6H,1-2H3;;;/q3*-1;;;;;;
InChIKeyXKGSMCDLSXQZRC-UHFFFAOYSA-N
XLogP23.10
TPSA150.57 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001904.46
LogP ≤ 523.10
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 6-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)thieno[2,3-b]pyridine;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[2,3-b]pyridine;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium) with MolForge

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Related Compounds

6-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626669
(Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine
CID 155628758
5-(3,5-dimethylbenzene-6-id-1-yl)-2-phenylthieno[3,2-b]pyridine;4-hydroxypent-3-en-2-one;iridium
CID 159166986
2-(4-tert-butyl-2,6-dimethylphenyl)-6-(3,5-dimethylbenzene-6-id-1-yl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626739
6-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)furo[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155628524
2-(3,5-dimethylbenzene-6-id-1-yl)-6-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162348
5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626712
2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162314
3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)-2-(3,5-dimethylphenyl)-4H-pyridin-4-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 166512505
2-(4-tert-butyl-2,6-dimethylphenyl)-6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626488
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-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59348531

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)thieno[2,3-b]pyridine;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[2,3-b]pyridine;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)?
The IUPAC name of 6-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)thieno[2,3-b]pyridine;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[2,3-b]pyridine;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium) (CID 157286622) is 6-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)thieno[2,3-b]pyridine;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[2,3-b]pyridine;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium).
What is the SMILES notation for 6-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)thieno[2,3-b]pyridine;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[2,3-b]pyridine;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)?
The canonical SMILES for 6-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)thieno[2,3-b]pyridine;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[2,3-b]pyridine;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]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(-c2ccc3cc(-c4c(C)cc(C)cc4C)sc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3cc(-c4cc(C)cc(C)c4)sc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3cc(-c4ccc(C)cc4)sc3n2)cc(C)c1.[Ir].[Ir].[Ir].
What is the InChIKey of 6-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)thieno[2,3-b]pyridine;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[2,3-b]pyridine;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)?
The InChIKey is XKGSMCDLSXQZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22NS.C23H20NS.C22H18NS.3C5H8O2.3Ir/c1-14-8-15(2)12-20(11-14)21-7-6-19-13-22(26-24(19)25-21)23-17(4)9-16(3)10-18(23)5;1-14-7-15(2)10-19(9-14)21-6-5-18-13-22(25-23(18)24-21)20-11-16(3)8-17(4)12-20;1-14-4-6-17(7-5-14)21-13-18-8-9-20(23-22(18)24-21)19-11-15(2)10-16(3)12-19;3*1-4(6)3-5(2)7;;;/h6-11,13H,1-5H3;5-9,11-13H,1-4H3;4-11,13H,1-3H3;3*3,6H,1-2H3;;;/q3*-1;;;;;;.
What are the key properties of 6-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)thieno[2,3-b]pyridine;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[2,3-b]pyridine;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)?
6-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)thieno[2,3-b]pyridine;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[2,3-b]pyridine;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium) has a molecular weight of 1904.46 g/mol, XLogP of 23.10, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)thieno[2,3-b]pyridine;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[2,3-b]pyridine;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium) is sourced from PubChem (CID 157286622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).