CID 166519077

C33H30BrF3N3O2Si — CID 166519077

IUPAC—
SMILESCC(CO[Si](c1ccccc1-c1ccccc1)C(C)(C)C)n1cnc2c(Br)nc(-c3ccc(C(F)(F)F)cc3)cc2c1=O
InChIInChI=1S/C33H30BrF3N3O2Si/c1-21(19-42-43(32(2,3)4)28-13-9-8-12-25(28)22-10-6-5-7-11-22)40-20-38-29-26(31(40)41)18-27(39-30(29)34)23-14-16-24(17-15-23)33(35,36)37/h5-18,20-21H,19H2,1-4H3
InChIKeyOYRNKLKGRIRMIX-UHFFFAOYSA-N
MW665.61 g/mol
LogP8.18
Rot. Bonds7

About CID 166519077

CID 166519077 (PubChem CID 166519077) has the molecular formula C33H30BrF3N3O2Si and a molecular weight of 665.61 g/mol.

Molecular Properties

Compound NameCID 166519077
PubChem CID166519077
Molecular FormulaC33H30BrF3N3O2Si
Molecular Weight665.61 g/mol
Exact Mass664.12
IUPAC Name—
SMILESCC(CO[Si](c1ccccc1-c1ccccc1)C(C)(C)C)n1cnc2c(Br)nc(-c3ccc(C(F)(F)F)cc3)cc2c1=O
InChIInChI=1S/C33H30BrF3N3O2Si/c1-21(19-42-43(32(2,3)4)28-13-9-8-12-25(28)22-10-6-5-7-11-22)40-20-38-29-26(31(40)41)18-27(39-30(29)34)23-14-16-24(17-15-23)33(35,36)37/h5-18,20-21H,19H2,1-4H3
InChIKeyOYRNKLKGRIRMIX-UHFFFAOYSA-N
XLogP8.18
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.61
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 166519077?
The IUPAC name of CID 166519077 (CID 166519077) is not available.
What is the SMILES notation for CID 166519077?
The canonical SMILES for CID 166519077 is CC(CO[Si](c1ccccc1-c1ccccc1)C(C)(C)C)n1cnc2c(Br)nc(-c3ccc(C(F)(F)F)cc3)cc2c1=O.
What is the InChIKey of CID 166519077?
The InChIKey is OYRNKLKGRIRMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30BrF3N3O2Si/c1-21(19-42-43(32(2,3)4)28-13-9-8-12-25(28)22-10-6-5-7-11-22)40-20-38-29-26(31(40)41)18-27(39-30(29)34)23-14-16-24(17-15-23)33(35,36)37/h5-18,20-21H,19H2,1-4H3.
What are the key properties of CID 166519077?
CID 166519077 has a molecular weight of 665.61 g/mol, XLogP of 8.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166519077 is sourced from PubChem (CID 166519077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).