CID 68518661

C22H21OSSi — CID 68518661

IUPAC—
SMILESc1ccc(Sc2ccccc2-c2ccccc2[Si]2CCCCO2)cc1
InChIInChI=1S/C22H21OSSi/c1-2-10-18(11-3-1)24-21-14-6-4-12-19(21)20-13-5-7-15-22(20)25-17-9-8-16-23-25/h1-7,10-15H,8-9,16-17H2
InChIKeyIXJSDDMOMLHYNH-UHFFFAOYSA-N
MW361.56 g/mol
LogP5.51
Rot. Bonds4

About CID 68518661

CID 68518661 (PubChem CID 68518661) has the molecular formula C22H21OSSi and a molecular weight of 361.56 g/mol.

Molecular Properties

Compound NameCID 68518661
PubChem CID68518661
Molecular FormulaC22H21OSSi
Molecular Weight361.56 g/mol
Exact Mass361.11
IUPAC Name—
SMILESc1ccc(Sc2ccccc2-c2ccccc2[Si]2CCCCO2)cc1
InChIInChI=1S/C22H21OSSi/c1-2-10-18(11-3-1)24-21-14-6-4-12-19(21)20-13-5-7-15-22(20)25-17-9-8-16-23-25/h1-7,10-15H,8-9,16-17H2
InChIKeyIXJSDDMOMLHYNH-UHFFFAOYSA-N
XLogP5.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.56
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 68518661?
The IUPAC name of CID 68518661 (CID 68518661) is not available.
What is the SMILES notation for CID 68518661?
The canonical SMILES for CID 68518661 is c1ccc(Sc2ccccc2-c2ccccc2[Si]2CCCCO2)cc1.
What is the InChIKey of CID 68518661?
The InChIKey is IXJSDDMOMLHYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21OSSi/c1-2-10-18(11-3-1)24-21-14-6-4-12-19(21)20-13-5-7-15-22(20)25-17-9-8-16-23-25/h1-7,10-15H,8-9,16-17H2.
What are the key properties of CID 68518661?
CID 68518661 has a molecular weight of 361.56 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68518661 is sourced from PubChem (CID 68518661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).