bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);hept-6-ene-2,4-diol;iridium

C33H30IrN2O2S2-2 — CID 59748571

IUPACbis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);hept-6-ene-2,4-diol;iridium
SMILESC=CCC(O)CC(C)O.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/2C13H8NS.C7H14O2.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-3-4-7(9)5-6(2)8;/h2*1-8H;3,6-9H,1,4-5H2,2H3;/q2*-1;;
InChIKeyZAMKIYNWDVCYCR-UHFFFAOYSA-N
MW742.97 g/mol
LogP8.22
Rot. Bonds6

About bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);hept-6-ene-2,4-diol;iridium

bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);hept-6-ene-2,4-diol;iridium (PubChem CID 59748571) has the molecular formula C33H30IrN2O2S2-2 and a molecular weight of 742.97 g/mol. Its IUPAC name is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);hept-6-ene-2,4-diol;iridium.

Molecular Properties

Compound Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);hept-6-ene-2,4-diol;iridium
PubChem CID59748571
Molecular FormulaC33H30IrN2O2S2-2
Molecular Weight742.97 g/mol
Exact Mass743.14
IUPAC Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);hept-6-ene-2,4-diol;iridium
SMILESC=CCC(O)CC(C)O.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/2C13H8NS.C7H14O2.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-3-4-7(9)5-6(2)8;/h2*1-8H;3,6-9H,1,4-5H2,2H3;/q2*-1;;
InChIKeyZAMKIYNWDVCYCR-UHFFFAOYSA-N
XLogP8.22
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.97
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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);hept-6-ene-2,4-diol;iridium?
The IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);hept-6-ene-2,4-diol;iridium (CID 59748571) is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);hept-6-ene-2,4-diol;iridium.
What is the SMILES notation for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);hept-6-ene-2,4-diol;iridium?
The canonical SMILES for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);hept-6-ene-2,4-diol;iridium is C=CCC(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);hept-6-ene-2,4-diol;iridium?
The InChIKey is ZAMKIYNWDVCYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H8NS.C7H14O2.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-3-4-7(9)5-6(2)8;/h2*1-8H;3,6-9H,1,4-5H2,2H3;/q2*-1;;.
What are the key properties of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);hept-6-ene-2,4-diol;iridium?
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);hept-6-ene-2,4-diol;iridium has a molecular weight of 742.97 g/mol, XLogP of 8.22, 6 rotatable bonds, 2 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);hept-6-ene-2,4-diol;iridium is sourced from PubChem (CID 59748571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).