iridium(3+);bis(1-phenylisoquinoline);2,2,6,6-tetramethylheptane-3,5-dione

C41H39IrN2O2 — CID 172907499

IUPACiridium(3+);bis(1-phenylisoquinoline);2,2,6,6-tetramethylheptane-3,5-dione
SMILESCC(C)(C)C(=O)[CH-]C(=O)C(C)(C)C.[Ir+3].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/2C15H10N.C11H19O2.Ir/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*1-7,9-11H;7H,1-6H3;/q3*-1;+3
InChIKeyOVTUVLNFYRVSKR-UHFFFAOYSA-N
MW783.99 g/mol
LogP9.82
Rot. Bonds4

About iridium(3+);bis(1-phenylisoquinoline);2,2,6,6-tetramethylheptane-3,5-dione

iridium(3+);bis(1-phenylisoquinoline);2,2,6,6-tetramethylheptane-3,5-dione (PubChem CID 172907499) has the molecular formula C41H39IrN2O2 and a molecular weight of 783.99 g/mol. Its IUPAC name is iridium(3+);bis(1-phenylisoquinoline);2,2,6,6-tetramethylheptane-3,5-dione.

Molecular Properties

Compound Nameiridium(3+);bis(1-phenylisoquinoline);2,2,6,6-tetramethylheptane-3,5-dione
PubChem CID172907499
Molecular FormulaC41H39IrN2O2
Molecular Weight783.99 g/mol
Exact Mass784.26
IUPAC Nameiridium(3+);bis(1-phenylisoquinoline);2,2,6,6-tetramethylheptane-3,5-dione
SMILESCC(C)(C)C(=O)[CH-]C(=O)C(C)(C)C.[Ir+3].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/2C15H10N.C11H19O2.Ir/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*1-7,9-11H;7H,1-6H3;/q3*-1;+3
InChIKeyOVTUVLNFYRVSKR-UHFFFAOYSA-N
XLogP9.82
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.99
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze iridium(3+);bis(1-phenylisoquinoline);2,2,6,6-tetramethylheptane-3,5-dione 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 iridium(3+);bis(1-phenylisoquinoline);2,2,6,6-tetramethylheptane-3,5-dione?
The IUPAC name of iridium(3+);bis(1-phenylisoquinoline);2,2,6,6-tetramethylheptane-3,5-dione (CID 172907499) is iridium(3+);bis(1-phenylisoquinoline);2,2,6,6-tetramethylheptane-3,5-dione.
What is the SMILES notation for iridium(3+);bis(1-phenylisoquinoline);2,2,6,6-tetramethylheptane-3,5-dione?
The canonical SMILES for iridium(3+);bis(1-phenylisoquinoline);2,2,6,6-tetramethylheptane-3,5-dione is CC(C)(C)C(=O)[CH-]C(=O)C(C)(C)C.[Ir+3].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of iridium(3+);bis(1-phenylisoquinoline);2,2,6,6-tetramethylheptane-3,5-dione?
The InChIKey is OVTUVLNFYRVSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H10N.C11H19O2.Ir/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*1-7,9-11H;7H,1-6H3;/q3*-1;+3.
What are the key properties of iridium(3+);bis(1-phenylisoquinoline);2,2,6,6-tetramethylheptane-3,5-dione?
iridium(3+);bis(1-phenylisoquinoline);2,2,6,6-tetramethylheptane-3,5-dione has a molecular weight of 783.99 g/mol, XLogP of 9.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);bis(1-phenylisoquinoline);2,2,6,6-tetramethylheptane-3,5-dione is sourced from PubChem (CID 172907499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).