bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);bis(iridium);iridium(3+);bis(pentane-2,4-diol);tris(1-phenylisoquinoline);bis(2-phenylquinoline)

C111H90Ir3N7O4S2-4 — CID 158311746

IUPACbis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);bis(iridium);iridium(3+);bis(pentane-2,4-diol);tris(1-phenylisoquinoline);bis(2-phenylquinoline)
SMILESCC(O)CC(C)O.CC(O)CC(C)O.[Ir+3].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/5C15H10N.2C13H8NS.2C5H12O2.3Ir/c3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;2*1-4(6)3-5(2)7;;;/h3*1-7,9-11H;2*1-6,8-11H;2*1-8H;2*4-7H,3H2,1-2H3;;;/q7*-1;;;;;+3
InChIKeyYUNNNXQIFURCJG-UHFFFAOYSA-N
MW2226.77 g/mol
LogP26.31
Rot. Bonds11

About bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);bis(iridium);iridium(3+);bis(pentane-2,4-diol);tris(1-phenylisoquinoline);bis(2-phenylquinoline)

bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);bis(iridium);iridium(3+);bis(pentane-2,4-diol);tris(1-phenylisoquinoline);bis(2-phenylquinoline) (PubChem CID 158311746) has the molecular formula C111H90Ir3N7O4S2-4 and a molecular weight of 2226.77 g/mol. Its IUPAC name is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);bis(iridium);iridium(3+);bis(pentane-2,4-diol);tris(1-phenylisoquinoline);bis(2-phenylquinoline).

Molecular Properties

Compound Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);bis(iridium);iridium(3+);bis(pentane-2,4-diol);tris(1-phenylisoquinoline);bis(2-phenylquinoline)
PubChem CID158311746
Molecular FormulaC111H90Ir3N7O4S2-4
Molecular Weight2226.77 g/mol
Exact Mass2227.54
IUPAC Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);bis(iridium);iridium(3+);bis(pentane-2,4-diol);tris(1-phenylisoquinoline);bis(2-phenylquinoline)
SMILESCC(O)CC(C)O.CC(O)CC(C)O.[Ir+3].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/5C15H10N.2C13H8NS.2C5H12O2.3Ir/c3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;2*1-4(6)3-5(2)7;;;/h3*1-7,9-11H;2*1-6,8-11H;2*1-8H;2*4-7H,3H2,1-2H3;;;/q7*-1;;;;;+3
InChIKeyYUNNNXQIFURCJG-UHFFFAOYSA-N
XLogP26.31
TPSA171.15 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002226.77
LogP ≤ 526.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);bis(iridium);iridium(3+);bis(pentane-2,4-diol);tris(1-phenylisoquinoline);bis(2-phenylquinoline)?
The IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);bis(iridium);iridium(3+);bis(pentane-2,4-diol);tris(1-phenylisoquinoline);bis(2-phenylquinoline) (CID 158311746) is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);bis(iridium);iridium(3+);bis(pentane-2,4-diol);tris(1-phenylisoquinoline);bis(2-phenylquinoline).
What is the SMILES notation for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);bis(iridium);iridium(3+);bis(pentane-2,4-diol);tris(1-phenylisoquinoline);bis(2-phenylquinoline)?
The canonical SMILES for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);bis(iridium);iridium(3+);bis(pentane-2,4-diol);tris(1-phenylisoquinoline);bis(2-phenylquinoline) is CC(O)CC(C)O.CC(O)CC(C)O.[Ir+3].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);bis(iridium);iridium(3+);bis(pentane-2,4-diol);tris(1-phenylisoquinoline);bis(2-phenylquinoline)?
The InChIKey is YUNNNXQIFURCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/5C15H10N.2C13H8NS.2C5H12O2.3Ir/c3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;2*1-4(6)3-5(2)7;;;/h3*1-7,9-11H;2*1-6,8-11H;2*1-8H;2*4-7H,3H2,1-2H3;;;/q7*-1;;;;;+3.
What are the key properties of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);bis(iridium);iridium(3+);bis(pentane-2,4-diol);tris(1-phenylisoquinoline);bis(2-phenylquinoline)?
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);bis(iridium);iridium(3+);bis(pentane-2,4-diol);tris(1-phenylisoquinoline);bis(2-phenylquinoline) has a molecular weight of 2226.77 g/mol, XLogP of 26.31, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);bis(iridium);iridium(3+);bis(pentane-2,4-diol);tris(1-phenylisoquinoline);bis(2-phenylquinoline) is sourced from PubChem (CID 158311746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).