bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);[(Z)-2-hydroxy-7-oxooct-2-en-4-ylidene]oxidanium;iridium

C34H29IrN2O3S2- — CID 58400313

IUPACbis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);[(Z)-2-hydroxy-7-oxooct-2-en-4-ylidene]oxidanium;iridium
SMILES[H]/[O+]=C(/C=C(/C)O)CCC(C)=O.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/2C13H8NS.C8H12O3.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-6(9)3-4-8(11)5-7(2)10;/h2*1-8H;5,10H,3-4H2,1-2H3;/q2*-1;;/p+1/b;;7-5-;
InChIKeyNRDQUGPWSIDDIA-LKTQWITQSA-O
MW769.97 g/mol
LogP8.89
Rot. Bonds6

About bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);[(Z)-2-hydroxy-7-oxooct-2-en-4-ylidene]oxidanium;iridium

bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);[(Z)-2-hydroxy-7-oxooct-2-en-4-ylidene]oxidanium;iridium (PubChem CID 58400313) has the molecular formula C34H29IrN2O3S2- and a molecular weight of 769.97 g/mol. Its IUPAC name is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);[(Z)-2-hydroxy-7-oxooct-2-en-4-ylidene]oxidanium;iridium.

Molecular Properties

Compound Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);[(Z)-2-hydroxy-7-oxooct-2-en-4-ylidene]oxidanium;iridium
PubChem CID58400313
Molecular FormulaC34H29IrN2O3S2-
Molecular Weight769.97 g/mol
Exact Mass770.13
IUPAC Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);[(Z)-2-hydroxy-7-oxooct-2-en-4-ylidene]oxidanium;iridium
SMILES[H]/[O+]=C(/C=C(/C)O)CCC(C)=O.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/2C13H8NS.C8H12O3.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-6(9)3-4-8(11)5-7(2)10;/h2*1-8H;5,10H,3-4H2,1-2H3;/q2*-1;;/p+1/b;;7-5-;
InChIKeyNRDQUGPWSIDDIA-LKTQWITQSA-O
XLogP8.89
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.97
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine)
CID 139253825
bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate
CID 134067887
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 20767354
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;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 20781672
2-(7-fluoro-3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 21032985
bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium(3-)
CID 23405271
(Z)-4-hydroxypent-3-en-2-one;iridium;2-(6-prop-2-enyl-3H-1-benzothiophen-3-id-2-yl)pyridine
CID 57653795
2-(3H-1-benzothiophen-3-id-2-yl)-4-prop-2-enylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 57653812
2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 57789588
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
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium(3+);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate
CID 58388463

Frequently Asked Questions

What is the IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);[(Z)-2-hydroxy-7-oxooct-2-en-4-ylidene]oxidanium;iridium?
The IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);[(Z)-2-hydroxy-7-oxooct-2-en-4-ylidene]oxidanium;iridium (CID 58400313) is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);[(Z)-2-hydroxy-7-oxooct-2-en-4-ylidene]oxidanium;iridium.
What is the SMILES notation for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);[(Z)-2-hydroxy-7-oxooct-2-en-4-ylidene]oxidanium;iridium?
The canonical SMILES for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);[(Z)-2-hydroxy-7-oxooct-2-en-4-ylidene]oxidanium;iridium is [H]/[O+]=C(/C=C(/C)O)CCC(C)=O.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.
What is the InChIKey of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);[(Z)-2-hydroxy-7-oxooct-2-en-4-ylidene]oxidanium;iridium?
The InChIKey is NRDQUGPWSIDDIA-LKTQWITQSA-O. The full InChI is InChI=1S/2C13H8NS.C8H12O3.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-6(9)3-4-8(11)5-7(2)10;/h2*1-8H;5,10H,3-4H2,1-2H3;/q2*-1;;/p+1/b;;7-5-;.
What are the key properties of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);[(Z)-2-hydroxy-7-oxooct-2-en-4-ylidene]oxidanium;iridium?
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);[(Z)-2-hydroxy-7-oxooct-2-en-4-ylidene]oxidanium;iridium has a molecular weight of 769.97 g/mol, XLogP of 8.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);[(Z)-2-hydroxy-7-oxooct-2-en-4-ylidene]oxidanium;iridium is sourced from PubChem (CID 58400313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).