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

C31H24IrN2O2S2-2 — CID 58400324

IUPACbis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-2,4-dione
SMILESCC(=O)CC(C)=O.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/2C13H8NS.C5H8O2.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(6)3-5(2)7;/h2*1-8H;3H2,1-2H3;/q2*-1;;
InChIKeyYOJPETZRJUOPHX-UHFFFAOYSA-N
MW712.90 g/mol
LogP8.08
Rot. Bonds4

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

bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-2,4-dione (PubChem CID 58400324) has the molecular formula C31H24IrN2O2S2-2 and a molecular weight of 712.90 g/mol. Its IUPAC name is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-2,4-dione.

Molecular Properties

Compound Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-2,4-dione
PubChem CID58400324
Molecular FormulaC31H24IrN2O2S2-2
Molecular Weight712.90 g/mol
Exact Mass713.09
IUPAC Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-2,4-dione
SMILESCC(=O)CC(C)=O.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/2C13H8NS.C5H8O2.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(6)3-5(2)7;/h2*1-8H;3H2,1-2H3;/q2*-1;;
InChIKeyYOJPETZRJUOPHX-UHFFFAOYSA-N
XLogP8.08
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.90
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

fac-Tris[2-(benzo[b]thiophen-2-yl)pyridinato-C3,N]iridium(III)
CID 71306700
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine
CID 23593033
2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)
CID 59894021
tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)
CID 60122378
Tris(2-(benzo(b)thiophen-2-yl)pyridineiridium(III)
CID 72655774
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;tris(iridium);2-phenylpyridine
CID 157383910
bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate
CID 134067887
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 20781672
tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);iridium
CID 23405266
bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium(3-)
CID 23405271
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-phenylpyridine
CID 23593030
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-(3H-thiophen-3-id-2-yl)pyridine
CID 23593032

Frequently Asked Questions

What is the IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-2,4-dione?
The IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-2,4-dione (CID 58400324) is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-2,4-dione.
What is the SMILES notation for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-2,4-dione?
The canonical SMILES for bis(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.[c-]1c(-c2ccccn2)sc2ccccc12.
What is the InChIKey of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-2,4-dione?
The InChIKey is YOJPETZRJUOPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H8NS.C5H8O2.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(6)3-5(2)7;/h2*1-8H;3H2,1-2H3;/q2*-1;;.
What are the key properties of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-2,4-dione?
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;pentane-2,4-dione has a molecular weight of 712.90 g/mol, XLogP of 8.08, 4 rotatable bonds, 0 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;pentane-2,4-dione is sourced from PubChem (CID 58400324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).