CID 162457812

C36H29IrN6O2Si — CID 162457812

IUPAC—
SMILESCc1cc(C)n(-c2coc3ocnc23)n1.Cn1cnc2c1ccc1c3ccccc3n([Si](c3ccccc3)c3ccccc3)c12.[Ir]
InChIInChI=1S/C26H20N3Si.C10H9N3O2.Ir/c1-28-18-27-25-24(28)17-16-22-21-14-8-9-15-23(21)29(26(22)25)30(19-10-4-2-5-11-19)20-12-6-3-7-13-20;1-6-3-7(2)13(12-6)8-4-14-10-9(8)11-5-15-10;/h2-18H,1H3;3-5H,1-2H3;
InChIKeyVFNJUOWQQMSOHV-UHFFFAOYSA-N
MW797.97 g/mol
LogP6.56
Rot. Bonds4

About CID 162457812

CID 162457812 (PubChem CID 162457812) has the molecular formula C36H29IrN6O2Si and a molecular weight of 797.97 g/mol.

Molecular Properties

Compound NameCID 162457812
PubChem CID162457812
Molecular FormulaC36H29IrN6O2Si
Molecular Weight797.97 g/mol
Exact Mass798.18
IUPAC Name—
SMILESCc1cc(C)n(-c2coc3ocnc23)n1.Cn1cnc2c1ccc1c3ccccc3n([Si](c3ccccc3)c3ccccc3)c12.[Ir]
InChIInChI=1S/C26H20N3Si.C10H9N3O2.Ir/c1-28-18-27-25-24(28)17-16-22-21-14-8-9-15-23(21)29(26(22)25)30(19-10-4-2-5-11-19)20-12-6-3-7-13-20;1-6-3-7(2)13(12-6)8-4-14-10-9(8)11-5-15-10;/h2-18H,1H3;3-5H,1-2H3;
InChIKeyVFNJUOWQQMSOHV-UHFFFAOYSA-N
XLogP6.56
TPSA79.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.97
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze CID 162457812 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 162457812?
The IUPAC name of CID 162457812 (CID 162457812) is not available.
What is the SMILES notation for CID 162457812?
The canonical SMILES for CID 162457812 is Cc1cc(C)n(-c2coc3ocnc23)n1.Cn1cnc2c1ccc1c3ccccc3n([Si](c3ccccc3)c3ccccc3)c12.[Ir].
What is the InChIKey of CID 162457812?
The InChIKey is VFNJUOWQQMSOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N3Si.C10H9N3O2.Ir/c1-28-18-27-25-24(28)17-16-22-21-14-8-9-15-23(21)29(26(22)25)30(19-10-4-2-5-11-19)20-12-6-3-7-13-20;1-6-3-7(2)13(12-6)8-4-14-10-9(8)11-5-15-10;/h2-18H,1H3;3-5H,1-2H3;.
What are the key properties of CID 162457812?
CID 162457812 has a molecular weight of 797.97 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162457812 is sourced from PubChem (CID 162457812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).