2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;pentane-2,4-dione

C18H16IrNO2S- — CID 59413495

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;pentane-2,4-dione
SMILESCC(=O)CC(C)=O.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C13H8NS.C5H8O2.Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(6)3-5(2)7;/h1-8H;3H2,1-2H3;/q-1;;
InChIKeyBPKVPFRAUZSGBP-UHFFFAOYSA-N
MW502.62 g/mol
LogP4.32
Rot. Bonds3

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;pentane-2,4-dione

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;pentane-2,4-dione (PubChem CID 59413495) has the molecular formula C18H16IrNO2S- and a molecular weight of 502.62 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;pentane-2,4-dione.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;pentane-2,4-dione
PubChem CID59413495
Molecular FormulaC18H16IrNO2S-
Molecular Weight502.62 g/mol
Exact Mass503.05
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;pentane-2,4-dione
SMILESCC(=O)CC(C)=O.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C13H8NS.C5H8O2.Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(6)3-5(2)7;/h1-8H;3H2,1-2H3;/q-1;;
InChIKeyBPKVPFRAUZSGBP-UHFFFAOYSA-N
XLogP4.32
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium
CID 148776748
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate
CID 91810340
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);3-benzylpentane-2,4-diol;iridium
CID 59748604
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;2-(1-benzothiophen-2-yl)pyridine;iridium
CID 158906670
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-pyridin-2-yl-1H-benzimidazole
CID 58099167
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;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;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
bis(2-(1-benzothiophen-2-yl)pyridine);iridium(3+);tris(3-oxobutanoate)
CID 174243006
iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;pentane-2,4-dione
CID 164702305

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;pentane-2,4-dione?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;pentane-2,4-dione (CID 59413495) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;pentane-2,4-dione.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;pentane-2,4-dione?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;pentane-2,4-dione is CC(=O)CC(C)=O.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;pentane-2,4-dione?
The InChIKey is BPKVPFRAUZSGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8NS.C5H8O2.Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(6)3-5(2)7;/h1-8H;3H2,1-2H3;/q-1;;.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;pentane-2,4-dione?
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;pentane-2,4-dione has a molecular weight of 502.62 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;pentane-2,4-dione is sourced from PubChem (CID 59413495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).