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

C38H34IrN2O2S2-2 — CID 59748618

IUPACbis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;6-phenylhexane-2,4-diol
SMILESCC(O)CC(O)CCc1ccccc1.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/2C13H8NS.C12H18O2.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-10(13)9-12(14)8-7-11-5-3-2-4-6-11;/h2*1-8H;2-6,10,12-14H,7-9H2,1H3;/q2*-1;;
InChIKeyMETUFVXUXUHGSB-UHFFFAOYSA-N
MW807.05 g/mol
LogP9.28
Rot. Bonds7

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

bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;6-phenylhexane-2,4-diol (PubChem CID 59748618) has the molecular formula C38H34IrN2O2S2-2 and a molecular weight of 807.05 g/mol. Its IUPAC name is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;6-phenylhexane-2,4-diol.

Molecular Properties

Compound Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;6-phenylhexane-2,4-diol
PubChem CID59748618
Molecular FormulaC38H34IrN2O2S2-2
Molecular Weight807.05 g/mol
Exact Mass807.17
IUPAC Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;6-phenylhexane-2,4-diol
SMILESCC(O)CC(O)CCc1ccccc1.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/2C13H8NS.C12H18O2.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-10(13)9-12(14)8-7-11-5-3-2-4-6-11;/h2*1-8H;2-6,10,12-14H,7-9H2,1H3;/q2*-1;;
InChIKeyMETUFVXUXUHGSB-UHFFFAOYSA-N
XLogP9.28
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.05
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);3-benzylpentane-2,4-diol;iridium
CID 59748604
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;pentane-2,4-dione
CID 59413495
(2R,4S)-6-phenylhexane-2,4-diol
CID 101030295
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium
CID 148776748
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(1-benzothiophen-2-yl)pyridine;iridium
CID 158906670
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate
CID 91810340
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
CID 170527358
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-[4-fluoro-2-(4-fluorophenyl)benzene-6-id-1-yl]pyridine;hexakis(iridium);tris(pentane-2,4-diol);2-phenylpyridine;bis(pyridine-2-carboxylic acid)
CID 158711323
pentakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));2-phenylpyridine;tris(2-phenylpyridine)
CID 158606000
iridium;non-8-ene-2,4-diol;bis(2-phenylpyridine)
CID 59748579
(3R)-1-phenyl-5-trimethylsilylpentan-3-ol
CID 11601130
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dihydroxytetradec-11-enyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradec-3-ene-2,4-diol;bis(iridium);2-phenylpyridine
CID 162290466

Frequently Asked Questions

What is the IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;6-phenylhexane-2,4-diol?
The IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;6-phenylhexane-2,4-diol (CID 59748618) is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;6-phenylhexane-2,4-diol.
What is the SMILES notation for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;6-phenylhexane-2,4-diol?
The canonical SMILES for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;6-phenylhexane-2,4-diol is CC(O)CC(O)CCc1ccccc1.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.
What is the InChIKey of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;6-phenylhexane-2,4-diol?
The InChIKey is METUFVXUXUHGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H8NS.C12H18O2.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-10(13)9-12(14)8-7-11-5-3-2-4-6-11;/h2*1-8H;2-6,10,12-14H,7-9H2,1H3;/q2*-1;;.
What are the key properties of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;6-phenylhexane-2,4-diol?
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;6-phenylhexane-2,4-diol has a molecular weight of 807.05 g/mol, XLogP of 9.28, 7 rotatable bonds, 2 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);iridium;6-phenylhexane-2,4-diol is sourced from PubChem (CID 59748618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).