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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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).