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

C31H26IrN2O2S2+3 — CID 56943328

IUPACbis(2-(1-benzothiophen-2-yl)pyridine);iridium(3+);pentane-2,4-dione
SMILESCC(=O)CC(C)=O.[Ir+3].c1ccc(-c2cc3ccccc3s2)nc1.c1ccc(-c2cc3ccccc3s2)nc1
InChIInChI=1S/2C13H9NS.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*1-9H;3H2,1-2H3;/q;;;+3
InChIKeyFIKCBJNCIJAAKU-UHFFFAOYSA-N
MW714.91 g/mol
LogP8.48
Rot. Bonds4

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

bis(2-(1-benzothiophen-2-yl)pyridine);iridium(3+);pentane-2,4-dione (PubChem CID 56943328) has the molecular formula C31H26IrN2O2S2+3 and a molecular weight of 714.91 g/mol. Its IUPAC name is bis(2-(1-benzothiophen-2-yl)pyridine);iridium(3+);pentane-2,4-dione.

Molecular Properties

Compound Namebis(2-(1-benzothiophen-2-yl)pyridine);iridium(3+);pentane-2,4-dione
PubChem CID56943328
Molecular FormulaC31H26IrN2O2S2+3
Molecular Weight714.91 g/mol
Exact Mass715.10
IUPAC Namebis(2-(1-benzothiophen-2-yl)pyridine);iridium(3+);pentane-2,4-dione
SMILESCC(=O)CC(C)=O.[Ir+3].c1ccc(-c2cc3ccccc3s2)nc1.c1ccc(-c2cc3ccccc3s2)nc1
InChIInChI=1S/2C13H9NS.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*1-9H;3H2,1-2H3;/q;;;+3
InChIKeyFIKCBJNCIJAAKU-UHFFFAOYSA-N
XLogP8.48
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.91
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(-)-(R)-N,N-dimethyl-2-(3-(1-(3-methylpyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11500781
(-)-(R)-2-(1-(2-(2-(pyrrolidin-1-yl)ethyl)benzo[b]thiophen-3-yl)ethyl)pyridine
CID 11508317
(+)-(S)-N,N-dimethyl-2-(3-(1-(pyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11551351
Benzo[B]thiophene-2-ethanamine, N,N-dimethyl-3-[1-(2-pyridinyl)ethyl]-
CID 11580426
Benzo(b)thiophene-2-ethanamine, N,N-dimethyl-3-((1R)-1-(2-pyridinyl)ethyl)-
CID 11580427
rac-N,N-dimethyl-2-(3-(1-(6-methylpyridin-3-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11681378
rac-N,N-dimethyl-2-(3-(1-(4-methylpyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11702578
2-(pyridin-3-ylmethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine
CID 137646375
(-)-(R)-N,N-dimethyl-2-(3-(1-(2-methylpyridin-3-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 46884155
(1)Benzothieno(3,2-c)pyridine, 1,2,3,4-tetrahydro-3-methyl-4-phenyl-2-(2-pyridinylmethyl)-, dihydrochloride
CID 3053943
4,4'-Bis(5-hexyl-2-thienyl)-2,2'-bipyridyl
CID 58489257
[(1R,2R)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 70682980

Frequently Asked Questions

What is the IUPAC name of bis(2-(1-benzothiophen-2-yl)pyridine);iridium(3+);pentane-2,4-dione?
The IUPAC name of bis(2-(1-benzothiophen-2-yl)pyridine);iridium(3+);pentane-2,4-dione (CID 56943328) is bis(2-(1-benzothiophen-2-yl)pyridine);iridium(3+);pentane-2,4-dione.
What is the SMILES notation for bis(2-(1-benzothiophen-2-yl)pyridine);iridium(3+);pentane-2,4-dione?
The canonical SMILES for bis(2-(1-benzothiophen-2-yl)pyridine);iridium(3+);pentane-2,4-dione is CC(=O)CC(C)=O.[Ir+3].c1ccc(-c2cc3ccccc3s2)nc1.c1ccc(-c2cc3ccccc3s2)nc1.
What is the InChIKey of bis(2-(1-benzothiophen-2-yl)pyridine);iridium(3+);pentane-2,4-dione?
The InChIKey is FIKCBJNCIJAAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H9NS.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*1-9H;3H2,1-2H3;/q;;;+3.
What are the key properties of bis(2-(1-benzothiophen-2-yl)pyridine);iridium(3+);pentane-2,4-dione?
bis(2-(1-benzothiophen-2-yl)pyridine);iridium(3+);pentane-2,4-dione has a molecular weight of 714.91 g/mol, XLogP of 8.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(1-benzothiophen-2-yl)pyridine);iridium(3+);pentane-2,4-dione is sourced from PubChem (CID 56943328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).