2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium;2-methyl-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyridine

C54H65IrN2O2S- — CID 158203447

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium;2-methyl-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyridine
SMILESCC(=O)C=C(C)O.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cccc(C)n3)cc21.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C36H49N.C13H8NS.C5H8O2.Ir/c1-5-7-9-11-13-15-24-36(25-16-14-12-10-8-6-2)33-26-28(3)20-22-31(33)32-23-21-30(27-34(32)36)35-19-17-18-29(4)37-35;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(6)3-5(2)7;/h17-23,26-27H,5-16,24-25H2,1-4H3;1-8H;3,6H,1-2H3;/q;-1;;
InChIKeyZKTMLULCJIEPPK-UHFFFAOYSA-N
MW998.41 g/mol
LogP15.93
Rot. Bonds17

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium;2-methyl-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyridine

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium;2-methyl-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyridine (PubChem CID 158203447) has the molecular formula C54H65IrN2O2S- and a molecular weight of 998.41 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium;2-methyl-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyridine.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium;2-methyl-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyridine
PubChem CID158203447
Molecular FormulaC54H65IrN2O2S-
Molecular Weight998.41 g/mol
Exact Mass998.44
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium;2-methyl-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyridine
SMILESCC(=O)C=C(C)O.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cccc(C)n3)cc21.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C36H49N.C13H8NS.C5H8O2.Ir/c1-5-7-9-11-13-15-24-36(25-16-14-12-10-8-6-2)33-26-28(3)20-22-31(33)32-23-21-30(27-34(32)36)35-19-17-18-29(4)37-35;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(6)3-5(2)7;/h17-23,26-27H,5-16,24-25H2,1-4H3;1-8H;3,6H,1-2H3;/q;-1;;
InChIKeyZKTMLULCJIEPPK-UHFFFAOYSA-N
XLogP15.93
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.41
LogP ≤ 515.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[9,9-dimethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)fluoren-2-yl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 165172776
bis(2-(9,9-dibutyl-7-ethynyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
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CID 139253839
1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 20781671
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-dione;iridium
CID 21044171
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dioxotetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-dione;bis(iridium);2-phenylpyridine
CID 21044173
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[9-hexyl-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]tetradecane-2,4-dione;iridium
CID 21044175
bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium(3-)
CID 23405271
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-[3-[3,5-bis(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine;iridium
CID 57615522
(Z)-4-hydroxypent-3-en-2-one;iridium;2-(6-prop-2-enyl-3H-1-benzothiophen-3-id-2-yl)pyridine
CID 57653795
3',6'-diphenylspiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];(Z)-4-hydroxypent-3-en-2-one;iridium
CID 57872497
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-[4-[5-(9H-fluoren-9-yl)hexan-3-yl]phenyl]hexane-2,4-dione;iridium
CID 58121593

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium;2-methyl-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyridine?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium;2-methyl-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyridine (CID 158203447) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium;2-methyl-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyridine.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium;2-methyl-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyridine?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium;2-methyl-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyridine is CC(=O)C=C(C)O.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cccc(C)n3)cc21.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium;2-methyl-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyridine?
The InChIKey is ZKTMLULCJIEPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N.C13H8NS.C5H8O2.Ir/c1-5-7-9-11-13-15-24-36(25-16-14-12-10-8-6-2)33-26-28(3)20-22-31(33)32-23-21-30(27-34(32)36)35-19-17-18-29(4)37-35;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(6)3-5(2)7;/h17-23,26-27H,5-16,24-25H2,1-4H3;1-8H;3,6H,1-2H3;/q;-1;;.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium;2-methyl-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyridine?
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium;2-methyl-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyridine has a molecular weight of 998.41 g/mol, XLogP of 15.93, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium;2-methyl-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyridine is sourced from PubChem (CID 158203447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).