bis(1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline);(Z)-4-hydroxypent-3-en-2-one;iridium

C39H28IrN2O2S2-2 — CID 59116198

IUPACbis(1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1c(-c2nccc3ccccc23)sc2ccccc12.[c-]1c(-c2nccc3ccccc23)sc2ccccc12
InChIInChI=1S/2C17H10NS.C5H8O2.Ir/c2*1-3-7-14-12(5-1)9-10-18-17(14)16-11-13-6-2-4-8-15(13)19-16;1-4(6)3-5(2)7;/h2*1-10H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyLEKSRAXVDRDLJE-DVACKJPTSA-N
MW813.02 g/mol
LogP10.87
Rot. Bonds3

About bis(1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline);(Z)-4-hydroxypent-3-en-2-one;iridium

bis(1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline);(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 59116198) has the molecular formula C39H28IrN2O2S2-2 and a molecular weight of 813.02 g/mol. Its IUPAC name is bis(1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline);(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Namebis(1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline);(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID59116198
Molecular FormulaC39H28IrN2O2S2-2
Molecular Weight813.02 g/mol
Exact Mass813.12
IUPAC Namebis(1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1c(-c2nccc3ccccc23)sc2ccccc12.[c-]1c(-c2nccc3ccccc23)sc2ccccc12
InChIInChI=1S/2C17H10NS.C5H8O2.Ir/c2*1-3-7-14-12(5-1)9-10-18-17(14)16-11-13-6-2-4-8-15(13)19-16;1-4(6)3-5(2)7;/h2*1-10H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyLEKSRAXVDRDLJE-DVACKJPTSA-N
XLogP10.87
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.02
LogP ≤ 510.87
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 20781671
tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);iridium
CID 23405266
bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium(3-)
CID 23405271
5,5-di(dibenzothiophen-2-yl)-9H-[1]benzosilolo[3,2-b]pyridin-9-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 57873198
1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;iridium;2-phenylpyridine
CID 57958140
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
1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 58400302
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);[(Z)-2-hydroxy-7-oxooct-2-en-4-ylidene]oxidanium;iridium
CID 58400313
6-(3H-1-benzothiophen-3-id-2-yl)phenanthridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 58400323
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-2,4-dione
CID 58400324
Bis(2-(9,9-dibutylfluorenyl)-1-isoquinoline (acetylacetonate) iridium (III)
CID 58556198
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;4-oxopentan-2-ylideneoxidanium
CID 58695320

Frequently Asked Questions

What is the IUPAC name of bis(1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline);(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of bis(1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline);(Z)-4-hydroxypent-3-en-2-one;iridium (CID 59116198) is bis(1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline);(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for bis(1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline);(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for bis(1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline);(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.[Ir].[c-]1c(-c2nccc3ccccc23)sc2ccccc12.[c-]1c(-c2nccc3ccccc23)sc2ccccc12.
What is the InChIKey of bis(1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline);(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is LEKSRAXVDRDLJE-DVACKJPTSA-N. The full InChI is InChI=1S/2C17H10NS.C5H8O2.Ir/c2*1-3-7-14-12(5-1)9-10-18-17(14)16-11-13-6-2-4-8-15(13)19-16;1-4(6)3-5(2)7;/h2*1-10H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.
What are the key properties of bis(1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline);(Z)-4-hydroxypent-3-en-2-one;iridium?
bis(1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline);(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 813.02 g/mol, XLogP of 10.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline);(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 59116198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).