bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;4-oxopentan-2-ylideneoxidanium

C31H25IrN2O2S2- — CID 58695320

IUPACbis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;4-oxopentan-2-ylideneoxidanium
SMILES[H]/[O+]=C(\C)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;;/p+1
InChIKeyYOJPETZRJUOPHX-UHFFFAOYSA-O
MW713.90 g/mol
LogP8.05
Rot. Bonds4

About bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;4-oxopentan-2-ylideneoxidanium

bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;4-oxopentan-2-ylideneoxidanium (PubChem CID 58695320) has the molecular formula C31H25IrN2O2S2- and a molecular weight of 713.90 g/mol. Its IUPAC name is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;4-oxopentan-2-ylideneoxidanium.

Molecular Properties

Compound Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;4-oxopentan-2-ylideneoxidanium
PubChem CID58695320
Molecular FormulaC31H25IrN2O2S2-
Molecular Weight713.90 g/mol
Exact Mass714.10
IUPAC Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;4-oxopentan-2-ylideneoxidanium
SMILES[H]/[O+]=C(\C)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;;/p+1
InChIKeyYOJPETZRJUOPHX-UHFFFAOYSA-O
XLogP8.05
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.90
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine)
CID 139253825
bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate
CID 134067887
1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 20781671
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;(2Z)-4-methylpenta-2,4-dien-2-ol
CID 23527862
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-(3H-thiophen-3-id-2-yl)pyridine
CID 23593032
Bis(2-(1-benzothiophen-2-yl)pyridine);iridium(3+);pentane-2,4-dione
CID 56943328
2-(3H-1-benzothiophen-3-id-2-yl)-4-prop-2-enylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 57653812

Frequently Asked Questions

What is the IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;4-oxopentan-2-ylideneoxidanium?
The IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;4-oxopentan-2-ylideneoxidanium (CID 58695320) is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;4-oxopentan-2-ylideneoxidanium.
What is the SMILES notation for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;4-oxopentan-2-ylideneoxidanium?
The canonical SMILES for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;4-oxopentan-2-ylideneoxidanium is [H]/[O+]=C(\C)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;4-oxopentan-2-ylideneoxidanium?
The InChIKey is YOJPETZRJUOPHX-UHFFFAOYSA-O. 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;;/p+1.
What are the key properties of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;4-oxopentan-2-ylideneoxidanium?
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;4-oxopentan-2-ylideneoxidanium has a molecular weight of 713.90 g/mol, XLogP of 8.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;4-oxopentan-2-ylideneoxidanium is sourced from PubChem (CID 58695320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).