CID 156741079

C32H50BF3OS — CID 156741079

IUPAC—
SMILESCC.CC.[B]C(C)SC(C(/C=C(\C)OCC(F)(F)C(C)(C)C)=C/C=C(\C)F)=C(\C)c1ccccc1C(C)C
InChIInChI=1S/C28H38BF3OS.2C2H6/c1-18(2)24-12-10-11-13-25(24)21(5)26(34-22(6)29)23(15-14-19(3)30)16-20(4)33-17-28(31,32)27(7,8)9;2*1-2/h10-16,18,22H,17H2,1-9H3;2*1-2H3/b19-14+,20-16+,23-15+,26-21+;;
InChIKeyLOLOGWFTWKBYLC-GKDYGYKFSA-N
MW550.62 g/mol
LogP11.24
Rot. Bonds10

About CID 156741079

CID 156741079 (PubChem CID 156741079) has the molecular formula C32H50BF3OS and a molecular weight of 550.62 g/mol.

Molecular Properties

Compound NameCID 156741079
PubChem CID156741079
Molecular FormulaC32H50BF3OS
Molecular Weight550.62 g/mol
Exact Mass550.36
IUPAC Name—
SMILESCC.CC.[B]C(C)SC(C(/C=C(\C)OCC(F)(F)C(C)(C)C)=C/C=C(\C)F)=C(\C)c1ccccc1C(C)C
InChIInChI=1S/C28H38BF3OS.2C2H6/c1-18(2)24-12-10-11-13-25(24)21(5)26(34-22(6)29)23(15-14-19(3)30)16-20(4)33-17-28(31,32)27(7,8)9;2*1-2/h10-16,18,22H,17H2,1-9H3;2*1-2H3/b19-14+,20-16+,23-15+,26-21+;;
InChIKeyLOLOGWFTWKBYLC-GKDYGYKFSA-N
XLogP11.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.62
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 156741079?
The IUPAC name of CID 156741079 (CID 156741079) is not available.
What is the SMILES notation for CID 156741079?
The canonical SMILES for CID 156741079 is CC.CC.[B]C(C)SC(C(/C=C(\C)OCC(F)(F)C(C)(C)C)=C/C=C(\C)F)=C(\C)c1ccccc1C(C)C.
What is the InChIKey of CID 156741079?
The InChIKey is LOLOGWFTWKBYLC-GKDYGYKFSA-N. The full InChI is InChI=1S/C28H38BF3OS.2C2H6/c1-18(2)24-12-10-11-13-25(24)21(5)26(34-22(6)29)23(15-14-19(3)30)16-20(4)33-17-28(31,32)27(7,8)9;2*1-2/h10-16,18,22H,17H2,1-9H3;2*1-2H3/b19-14+,20-16+,23-15+,26-21+;;.
What are the key properties of CID 156741079?
CID 156741079 has a molecular weight of 550.62 g/mol, XLogP of 11.24, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156741079 is sourced from PubChem (CID 156741079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).