CID 134882221

C23H23BF4S — CID 134882221

IUPAC—
SMILESC[S+]1C2([C@@H]3CC[C@H]2c2ccccc23)C12[C@@H]1CC[C@H]2c2ccccc21.F[B-](F)(F)F
InChIInChI=1S/C23H23S.BF4/c1-24-22(18-10-11-19(22)15-7-3-2-6-14(15)18)23(24)20-12-13-21(23)17-9-5-4-8-16(17)20;2-1(3,4)5/h2-9,18-21H,10-13H2,1H3;/q+1;-1/t18-,19+,20-,21+,22?,23?,24?;
InChIKeyOEPZSHLYVCTDPZ-PULBJMGSSA-N
MW418.31 g/mol
LogP6.38
Rot. Bonds

About CID 134882221

CID 134882221 (PubChem CID 134882221) has the molecular formula C23H23BF4S and a molecular weight of 418.31 g/mol.

Molecular Properties

Compound NameCID 134882221
PubChem CID134882221
Molecular FormulaC23H23BF4S
Molecular Weight418.31 g/mol
Exact Mass418.15
IUPAC Name—
SMILESC[S+]1C2([C@@H]3CC[C@H]2c2ccccc23)C12[C@@H]1CC[C@H]2c2ccccc21.F[B-](F)(F)F
InChIInChI=1S/C23H23S.BF4/c1-24-22(18-10-11-19(22)15-7-3-2-6-14(15)18)23(24)20-12-13-21(23)17-9-5-4-8-16(17)20;2-1(3,4)5/h2-9,18-21H,10-13H2,1H3;/q+1;-1/t18-,19+,20-,21+,22?,23?,24?;
InChIKeyOEPZSHLYVCTDPZ-PULBJMGSSA-N
XLogP6.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.31
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134882221?
The IUPAC name of CID 134882221 (CID 134882221) is not available.
What is the SMILES notation for CID 134882221?
The canonical SMILES for CID 134882221 is C[S+]1C2([C@@H]3CC[C@H]2c2ccccc23)C12[C@@H]1CC[C@H]2c2ccccc21.F[B-](F)(F)F.
What is the InChIKey of CID 134882221?
The InChIKey is OEPZSHLYVCTDPZ-PULBJMGSSA-N. The full InChI is InChI=1S/C23H23S.BF4/c1-24-22(18-10-11-19(22)15-7-3-2-6-14(15)18)23(24)20-12-13-21(23)17-9-5-4-8-16(17)20;2-1(3,4)5/h2-9,18-21H,10-13H2,1H3;/q+1;-1/t18-,19+,20-,21+,22?,23?,24?;.
What are the key properties of CID 134882221?
CID 134882221 has a molecular weight of 418.31 g/mol, XLogP of 6.38, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134882221 is sourced from PubChem (CID 134882221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).