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

C38H34IrN2O2S2-2 — CID 59748604

IUPACbis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);3-benzylpentane-2,4-diol;iridium
SMILESCC(O)C(Cc1ccccc1)C(C)O.[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;1-9(13)12(10(2)14)8-11-6-4-3-5-7-11;/h2*1-8H;3-7,9-10,12-14H,8H2,1-2H3;/q2*-1;;
InChIKeyFNOGRHKVFIFTKC-UHFFFAOYSA-N
MW807.05 g/mol
LogP9.13
Rot. Bonds6

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

bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);3-benzylpentane-2,4-diol;iridium (PubChem CID 59748604) 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);3-benzylpentane-2,4-diol;iridium.

Molecular Properties

Compound Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);3-benzylpentane-2,4-diol;iridium
PubChem CID59748604
Molecular FormulaC38H34IrN2O2S2-2
Molecular Weight807.05 g/mol
Exact Mass807.17
IUPAC Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);3-benzylpentane-2,4-diol;iridium
SMILESCC(O)C(Cc1ccccc1)C(C)O.[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;1-9(13)12(10(2)14)8-11-6-4-3-5-7-11;/h2*1-8H;3-7,9-10,12-14H,8H2,1-2H3;/q2*-1;;
InChIKeyFNOGRHKVFIFTKC-UHFFFAOYSA-N
XLogP9.13
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.05
LogP ≤ 59.13
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);iridium;6-phenylhexane-2,4-diol
CID 59748618
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;pentane-2,4-dione
CID 59413495
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;iridium;2-pyridin-2-yl-1H-benzimidazole
CID 58099167
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
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;2-phenylquinoline
CID 161379115
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylquinoline)
CID 159707573
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
3,4-dibenzylheptane-2,5-diol
CID 86084391

Frequently Asked Questions

What is the IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);3-benzylpentane-2,4-diol;iridium?
The IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);3-benzylpentane-2,4-diol;iridium (CID 59748604) is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);3-benzylpentane-2,4-diol;iridium.
What is the SMILES notation for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);3-benzylpentane-2,4-diol;iridium?
The canonical SMILES for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);3-benzylpentane-2,4-diol;iridium is CC(O)C(Cc1ccccc1)C(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);3-benzylpentane-2,4-diol;iridium?
The InChIKey is FNOGRHKVFIFTKC-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;1-9(13)12(10(2)14)8-11-6-4-3-5-7-11;/h2*1-8H;3-7,9-10,12-14H,8H2,1-2H3;/q2*-1;;.
What are the key properties of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);3-benzylpentane-2,4-diol;iridium?
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);3-benzylpentane-2,4-diol;iridium has a molecular weight of 807.05 g/mol, XLogP of 9.13, 6 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);3-benzylpentane-2,4-diol;iridium is sourced from PubChem (CID 59748604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).