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

C37H32IrN2O2S2-2 — CID 59748613

IUPACbis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;1-phenylpentane-2,4-diol
SMILESCC(O)CC(O)Cc1ccccc1.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/2C13H8NS.C11H16O2.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-9(12)7-11(13)8-10-5-3-2-4-6-10;/h2*1-8H;2-6,9,11-13H,7-8H2,1H3;/q2*-1;;
InChIKeyMEHKCGNGKZINLV-UHFFFAOYSA-N
MW793.03 g/mol
LogP8.89
Rot. Bonds6

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

bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;1-phenylpentane-2,4-diol (PubChem CID 59748613) has the molecular formula C37H32IrN2O2S2-2 and a molecular weight of 793.03 g/mol. Its IUPAC name is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;1-phenylpentane-2,4-diol.

Molecular Properties

Compound Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;1-phenylpentane-2,4-diol
PubChem CID59748613
Molecular FormulaC37H32IrN2O2S2-2
Molecular Weight793.03 g/mol
Exact Mass793.15
IUPAC Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;1-phenylpentane-2,4-diol
SMILESCC(O)CC(O)Cc1ccccc1.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/2C13H8NS.C11H16O2.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-9(12)7-11(13)8-10-5-3-2-4-6-10;/h2*1-8H;2-6,9,11-13H,7-8H2,1H3;/q2*-1;;
InChIKeyMEHKCGNGKZINLV-UHFFFAOYSA-N
XLogP8.89
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.03
LogP ≤ 58.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;1-phenylpentane-2,4-diol?
The IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;1-phenylpentane-2,4-diol (CID 59748613) is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;1-phenylpentane-2,4-diol.
What is the SMILES notation for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;1-phenylpentane-2,4-diol?
The canonical SMILES for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;1-phenylpentane-2,4-diol is CC(O)CC(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;1-phenylpentane-2,4-diol?
The InChIKey is MEHKCGNGKZINLV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H8NS.C11H16O2.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-9(12)7-11(13)8-10-5-3-2-4-6-10;/h2*1-8H;2-6,9,11-13H,7-8H2,1H3;/q2*-1;;.
What are the key properties of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;1-phenylpentane-2,4-diol?
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;1-phenylpentane-2,4-diol has a molecular weight of 793.03 g/mol, XLogP of 8.89, 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;1-phenylpentane-2,4-diol is sourced from PubChem (CID 59748613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).