CID 86759393

C34H48F6O4SSi2 — CID 86759393

IUPAC—
SMILESCC/C(=C\C=C\C(O)(C(F)(F)F)C(F)(F)F)c1ccc(COc2ccc(C(O[Si](C)C)C(C)(C)C)c(C(O[Si](C)C)C(C)(C)C)c2)s1
InChIInChI=1S/C34H48F6O4SSi2/c1-12-22(14-13-19-32(41,33(35,36)37)34(38,39)40)27-18-16-24(45-27)21-42-23-15-17-25(28(30(2,3)4)43-46(8)9)26(20-23)29(31(5,6)7)44-47(10)11/h13-20,28-29,41H,12,21H2,1-11H3/b19-13+,22-14+
InChIKeyREUBBRMTBXBVHN-QTLAEQSKSA-N
MW722.98 g/mol
LogP11.24
Rot. Bonds13

About CID 86759393

CID 86759393 (PubChem CID 86759393) has the molecular formula C34H48F6O4SSi2 and a molecular weight of 722.98 g/mol.

Molecular Properties

Compound NameCID 86759393
PubChem CID86759393
Molecular FormulaC34H48F6O4SSi2
Molecular Weight722.98 g/mol
Exact Mass722.27
IUPAC Name—
SMILESCC/C(=C\C=C\C(O)(C(F)(F)F)C(F)(F)F)c1ccc(COc2ccc(C(O[Si](C)C)C(C)(C)C)c(C(O[Si](C)C)C(C)(C)C)c2)s1
InChIInChI=1S/C34H48F6O4SSi2/c1-12-22(14-13-19-32(41,33(35,36)37)34(38,39)40)27-18-16-24(45-27)21-42-23-15-17-25(28(30(2,3)4)43-46(8)9)26(20-23)29(31(5,6)7)44-47(10)11/h13-20,28-29,41H,12,21H2,1-11H3/b19-13+,22-14+
InChIKeyREUBBRMTBXBVHN-QTLAEQSKSA-N
XLogP11.24
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.98
LogP ≤ 511.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 86759393?
The IUPAC name of CID 86759393 (CID 86759393) is not available.
What is the SMILES notation for CID 86759393?
The canonical SMILES for CID 86759393 is CC/C(=C\C=C\C(O)(C(F)(F)F)C(F)(F)F)c1ccc(COc2ccc(C(O[Si](C)C)C(C)(C)C)c(C(O[Si](C)C)C(C)(C)C)c2)s1.
What is the InChIKey of CID 86759393?
The InChIKey is REUBBRMTBXBVHN-QTLAEQSKSA-N. The full InChI is InChI=1S/C34H48F6O4SSi2/c1-12-22(14-13-19-32(41,33(35,36)37)34(38,39)40)27-18-16-24(45-27)21-42-23-15-17-25(28(30(2,3)4)43-46(8)9)26(20-23)29(31(5,6)7)44-47(10)11/h13-20,28-29,41H,12,21H2,1-11H3/b19-13+,22-14+.
What are the key properties of CID 86759393?
CID 86759393 has a molecular weight of 722.98 g/mol, XLogP of 11.24, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 86759393 is sourced from PubChem (CID 86759393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).