CID 22752957

C21H14N3O3Si — CID 22752957

IUPAC—
SMILESO=C=Nc1ccccc1.O=C=Nc1ccccc1.O=C=Nc1ccccc1[Si]
InChIInChI=1S/C7H4NOSi.2C7H5NO/c9-5-8-6-3-1-2-4-7(6)10;2*9-6-8-7-4-2-1-3-5-7/h1-4H;2*1-5H
InChIKeyVTNLVKNNINVIES-UHFFFAOYSA-N
MW384.45 g/mol
LogP3.76
Rot. Bonds3

About CID 22752957

CID 22752957 (PubChem CID 22752957) has the molecular formula C21H14N3O3Si and a molecular weight of 384.45 g/mol.

Molecular Properties

Compound NameCID 22752957
PubChem CID22752957
Molecular FormulaC21H14N3O3Si
Molecular Weight384.45 g/mol
Exact Mass384.08
IUPAC Name—
SMILESO=C=Nc1ccccc1.O=C=Nc1ccccc1.O=C=Nc1ccccc1[Si]
InChIInChI=1S/C7H4NOSi.2C7H5NO/c9-5-8-6-3-1-2-4-7(6)10;2*9-6-8-7-4-2-1-3-5-7/h1-4H;2*1-5H
InChIKeyVTNLVKNNINVIES-UHFFFAOYSA-N
XLogP3.76
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 22752957?
The IUPAC name of CID 22752957 (CID 22752957) is not available.
What is the SMILES notation for CID 22752957?
The canonical SMILES for CID 22752957 is O=C=Nc1ccccc1.O=C=Nc1ccccc1.O=C=Nc1ccccc1[Si].
What is the InChIKey of CID 22752957?
The InChIKey is VTNLVKNNINVIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4NOSi.2C7H5NO/c9-5-8-6-3-1-2-4-7(6)10;2*9-6-8-7-4-2-1-3-5-7/h1-4H;2*1-5H.
What are the key properties of CID 22752957?
CID 22752957 has a molecular weight of 384.45 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22752957 is sourced from PubChem (CID 22752957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).