CID 173217325

C34H46F6O4SSi2 — CID 173217325

IUPAC—
SMILESCCC(=CC=CC(O)(C(F)(F)F)C(F)(F)F)c1ccc(COc2ccc(C(C)(C)O[Si]C(C)(C)C)c(C(C)(C)O[Si]C(C)(C)C)c2)s1
InChIInChI=1S/C34H46F6O4SSi2/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(30(8,9)43-46-28(2,3)4)26(20-23)31(10,11)44-47-29(5,6)7/h13-20,41H,12,21H2,1-11H3
InChIKeyDDIHKBJFCCIAQL-UHFFFAOYSA-N
MW720.96 g/mol
LogP10.71
Rot. Bonds13

About CID 173217325

CID 173217325 (PubChem CID 173217325) has the molecular formula C34H46F6O4SSi2 and a molecular weight of 720.96 g/mol.

Molecular Properties

Compound NameCID 173217325
PubChem CID173217325
Molecular FormulaC34H46F6O4SSi2
Molecular Weight720.96 g/mol
Exact Mass720.26
IUPAC Name—
SMILESCCC(=CC=CC(O)(C(F)(F)F)C(F)(F)F)c1ccc(COc2ccc(C(C)(C)O[Si]C(C)(C)C)c(C(C)(C)O[Si]C(C)(C)C)c2)s1
InChIInChI=1S/C34H46F6O4SSi2/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(30(8,9)43-46-28(2,3)4)26(20-23)31(10,11)44-47-29(5,6)7/h13-20,41H,12,21H2,1-11H3
InChIKeyDDIHKBJFCCIAQL-UHFFFAOYSA-N
XLogP10.71
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.96
LogP ≤ 510.71
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 173217325?
The IUPAC name of CID 173217325 (CID 173217325) is not available.
What is the SMILES notation for CID 173217325?
The canonical SMILES for CID 173217325 is CCC(=CC=CC(O)(C(F)(F)F)C(F)(F)F)c1ccc(COc2ccc(C(C)(C)O[Si]C(C)(C)C)c(C(C)(C)O[Si]C(C)(C)C)c2)s1.
What is the InChIKey of CID 173217325?
The InChIKey is DDIHKBJFCCIAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46F6O4SSi2/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(30(8,9)43-46-28(2,3)4)26(20-23)31(10,11)44-47-29(5,6)7/h13-20,41H,12,21H2,1-11H3.
What are the key properties of CID 173217325?
CID 173217325 has a molecular weight of 720.96 g/mol, XLogP of 10.71, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173217325 is sourced from PubChem (CID 173217325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).