CID 135085547

C19H39B3IrO6- — CID 135085547

IUPAC—
SMILESCC1(C)O[B]OC1(C)C.CC1(C)O[B]OC1(C)C.CC1(C)O[B]OC1(C)C.[CH3-].[Ir]
InChIInChI=1S/3C6H12BO2.CH3.Ir/c3*1-5(2)6(3,4)9-7-8-5;;/h3*1-4H3;1H3;/q;;;-1;
InChIKeyFKKIRPYUJIJEDP-UHFFFAOYSA-N
MW588.17 g/mol
LogP3.82
Rot. Bonds

About CID 135085547

CID 135085547 (PubChem CID 135085547) has the molecular formula C19H39B3IrO6- and a molecular weight of 588.17 g/mol.

Molecular Properties

Compound NameCID 135085547
PubChem CID135085547
Molecular FormulaC19H39B3IrO6-
Molecular Weight588.17 g/mol
Exact Mass589.27
IUPAC Name—
SMILESCC1(C)O[B]OC1(C)C.CC1(C)O[B]OC1(C)C.CC1(C)O[B]OC1(C)C.[CH3-].[Ir]
InChIInChI=1S/3C6H12BO2.CH3.Ir/c3*1-5(2)6(3,4)9-7-8-5;;/h3*1-4H3;1H3;/q;;;-1;
InChIKeyFKKIRPYUJIJEDP-UHFFFAOYSA-N
XLogP3.82
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.17
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 135085547 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 CID 135085547?
The IUPAC name of CID 135085547 (CID 135085547) is not available.
What is the SMILES notation for CID 135085547?
The canonical SMILES for CID 135085547 is CC1(C)O[B]OC1(C)C.CC1(C)O[B]OC1(C)C.CC1(C)O[B]OC1(C)C.[CH3-].[Ir].
What is the InChIKey of CID 135085547?
The InChIKey is FKKIRPYUJIJEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H12BO2.CH3.Ir/c3*1-5(2)6(3,4)9-7-8-5;;/h3*1-4H3;1H3;/q;;;-1;.
What are the key properties of CID 135085547?
CID 135085547 has a molecular weight of 588.17 g/mol, XLogP of 3.82, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135085547 is sourced from PubChem (CID 135085547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).