bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;3-methyl-1-phenylpentane-2,4-diol

C38H34IrN2O2S2-2 — CID 59748552

IUPACbis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;3-methyl-1-phenylpentane-2,4-diol
SMILESCC(O)C(C)C(O)Cc1ccccc1.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/2C13H8NS.C12H18O2.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-9(10(2)13)12(14)8-11-6-4-3-5-7-11;/h2*1-8H;3-7,9-10,12-14H,8H2,1-2H3;/q2*-1;;
InChIKeyLZMCKKHYEKKKRE-UHFFFAOYSA-N
MW807.05 g/mol
LogP9.13
Rot. Bonds6

About bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;3-methyl-1-phenylpentane-2,4-diol

bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;3-methyl-1-phenylpentane-2,4-diol (PubChem CID 59748552) has the molecular formula C38H34IrN2O2S2-2 and a molecular weight of 807.05 g/mol. Its IUPAC name is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;3-methyl-1-phenylpentane-2,4-diol.

Molecular Properties

Compound Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;3-methyl-1-phenylpentane-2,4-diol
PubChem CID59748552
Molecular FormulaC38H34IrN2O2S2-2
Molecular Weight807.05 g/mol
Exact Mass807.17
IUPAC Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;3-methyl-1-phenylpentane-2,4-diol
SMILESCC(O)C(C)C(O)Cc1ccccc1.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/2C13H8NS.C12H18O2.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-9(10(2)13)12(14)8-11-6-4-3-5-7-11;/h2*1-8H;3-7,9-10,12-14H,8H2,1-2H3;/q2*-1;;
InChIKeyLZMCKKHYEKKKRE-UHFFFAOYSA-N
XLogP9.13
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.05
LogP ≤ 59.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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);iridium;3-methyl-1-phenylpentane-2,4-diol?
The IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;3-methyl-1-phenylpentane-2,4-diol (CID 59748552) is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;3-methyl-1-phenylpentane-2,4-diol.
What is the SMILES notation for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;3-methyl-1-phenylpentane-2,4-diol?
The canonical SMILES for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;3-methyl-1-phenylpentane-2,4-diol is CC(O)C(C)C(O)Cc1ccccc1.[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;3-methyl-1-phenylpentane-2,4-diol?
The InChIKey is LZMCKKHYEKKKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H8NS.C12H18O2.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-9(10(2)13)12(14)8-11-6-4-3-5-7-11;/h2*1-8H;3-7,9-10,12-14H,8H2,1-2H3;/q2*-1;;.
What are the key properties of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;3-methyl-1-phenylpentane-2,4-diol?
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;3-methyl-1-phenylpentane-2,4-diol has a molecular weight of 807.05 g/mol, XLogP of 9.13, 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);iridium;3-methyl-1-phenylpentane-2,4-diol is sourced from PubChem (CID 59748552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).