bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(4-hydroxyphenyl)hexane-2,4-diol;iridium

C38H34IrN2O3S2-2 — CID 59748580

IUPACbis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(4-hydroxyphenyl)hexane-2,4-diol;iridium
SMILESCC(O)CC(O)CCc1ccc(O)cc1.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/2C13H8NS.C12H18O3.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-9(13)8-12(15)7-4-10-2-5-11(14)6-3-10;/h2*1-8H;2-3,5-6,9,12-15H,4,7-8H2,1H3;/q2*-1;;
InChIKeyZMOUXTGVRRDPEV-UHFFFAOYSA-N
MW823.05 g/mol
LogP8.98
Rot. Bonds7

About bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(4-hydroxyphenyl)hexane-2,4-diol;iridium

bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(4-hydroxyphenyl)hexane-2,4-diol;iridium (PubChem CID 59748580) has the molecular formula C38H34IrN2O3S2-2 and a molecular weight of 823.05 g/mol. Its IUPAC name is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(4-hydroxyphenyl)hexane-2,4-diol;iridium.

Molecular Properties

Compound Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(4-hydroxyphenyl)hexane-2,4-diol;iridium
PubChem CID59748580
Molecular FormulaC38H34IrN2O3S2-2
Molecular Weight823.05 g/mol
Exact Mass823.17
IUPAC Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(4-hydroxyphenyl)hexane-2,4-diol;iridium
SMILESCC(O)CC(O)CCc1ccc(O)cc1.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/2C13H8NS.C12H18O3.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-9(13)8-12(15)7-4-10-2-5-11(14)6-3-10;/h2*1-8H;2-3,5-6,9,12-15H,4,7-8H2,1H3;/q2*-1;;
InChIKeyZMOUXTGVRRDPEV-UHFFFAOYSA-N
XLogP8.98
TPSA86.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.05
LogP ≤ 58.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1,3-diphenylpropane-1,3-diol;iridium
CID 20746434
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(4-ethenylphenyl)hexane-2,4-diol;iridium
CID 58914251
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-2,4-diol
CID 59288714
6-(4-Hydroxyphenyl)hexane-2,4-diol;iridium;2-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)benzene-2-id-1-yl]pyridine
CID 59342981
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;6-(4-methylphenyl)hexane-2,4-diol
CID 59386516
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;3-[(4-methylphenyl)methyl]pentane-2,4-diol
CID 59386518
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;3-methyl-1-phenylpentane-2,4-diol
CID 59748552
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-1,2,4-triol
CID 59748565
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);hept-6-ene-2,4-diol;iridium
CID 59748571
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);[4-(3,5-dihydroxyhexyl)phenyl] 2-methylprop-2-enoate;iridium
CID 59748573
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);3-benzylpentane-2,4-diol;iridium
CID 59748604
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;1-phenylpentane-2,4-diol
CID 59748613

Frequently Asked Questions

What is the IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(4-hydroxyphenyl)hexane-2,4-diol;iridium?
The IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(4-hydroxyphenyl)hexane-2,4-diol;iridium (CID 59748580) is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(4-hydroxyphenyl)hexane-2,4-diol;iridium.
What is the SMILES notation for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(4-hydroxyphenyl)hexane-2,4-diol;iridium?
The canonical SMILES for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(4-hydroxyphenyl)hexane-2,4-diol;iridium is CC(O)CC(O)CCc1ccc(O)cc1.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.
What is the InChIKey of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(4-hydroxyphenyl)hexane-2,4-diol;iridium?
The InChIKey is ZMOUXTGVRRDPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H8NS.C12H18O3.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-9(13)8-12(15)7-4-10-2-5-11(14)6-3-10;/h2*1-8H;2-3,5-6,9,12-15H,4,7-8H2,1H3;/q2*-1;;.
What are the key properties of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(4-hydroxyphenyl)hexane-2,4-diol;iridium?
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(4-hydroxyphenyl)hexane-2,4-diol;iridium has a molecular weight of 823.05 g/mol, XLogP of 8.98, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(4-hydroxyphenyl)hexane-2,4-diol;iridium is sourced from PubChem (CID 59748580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).