CID 68833466

C31H38FN3O2Si — CID 68833466

IUPAC—
SMILESCC(C)(C)[Si]OC(C)(C)c1cccc2cccc(CN3CCC4(CC3)C(=O)NCN4c3ccc(F)cc3)c12
InChIInChI=1S/C31H38FN3O2Si/c1-29(2,3)38-37-30(4,5)26-11-7-9-22-8-6-10-23(27(22)26)20-34-18-16-31(17-19-34)28(36)33-21-35(31)25-14-12-24(32)13-15-25/h6-15H,16-21H2,1-5H3,(H,33,36)
InChIKeyRMYJSHIFPOVPDH-UHFFFAOYSA-N
MW531.75 g/mol
LogP6.00
Rot. Bonds6

About CID 68833466

CID 68833466 (PubChem CID 68833466) has the molecular formula C31H38FN3O2Si and a molecular weight of 531.75 g/mol.

Molecular Properties

Compound NameCID 68833466
PubChem CID68833466
Molecular FormulaC31H38FN3O2Si
Molecular Weight531.75 g/mol
Exact Mass531.27
IUPAC Name—
SMILESCC(C)(C)[Si]OC(C)(C)c1cccc2cccc(CN3CCC4(CC3)C(=O)NCN4c3ccc(F)cc3)c12
InChIInChI=1S/C31H38FN3O2Si/c1-29(2,3)38-37-30(4,5)26-11-7-9-22-8-6-10-23(27(22)26)20-34-18-16-31(17-19-34)28(36)33-21-35(31)25-14-12-24(32)13-15-25/h6-15H,16-21H2,1-5H3,(H,33,36)
InChIKeyRMYJSHIFPOVPDH-UHFFFAOYSA-N
XLogP6.00
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.75
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 68833466?
The IUPAC name of CID 68833466 (CID 68833466) is not available.
What is the SMILES notation for CID 68833466?
The canonical SMILES for CID 68833466 is CC(C)(C)[Si]OC(C)(C)c1cccc2cccc(CN3CCC4(CC3)C(=O)NCN4c3ccc(F)cc3)c12.
What is the InChIKey of CID 68833466?
The InChIKey is RMYJSHIFPOVPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O2Si/c1-29(2,3)38-37-30(4,5)26-11-7-9-22-8-6-10-23(27(22)26)20-34-18-16-31(17-19-34)28(36)33-21-35(31)25-14-12-24(32)13-15-25/h6-15H,16-21H2,1-5H3,(H,33,36).
What are the key properties of CID 68833466?
CID 68833466 has a molecular weight of 531.75 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68833466 is sourced from PubChem (CID 68833466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).