CID 173217301

C34H44F6O4SSi2 — CID 173217301

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/C34H44F6O4SSi2/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/h14-18,20,41H,12,21H2,1-11H3
InChIKeyNAXGNZJFGDSYQD-UHFFFAOYSA-N
MW718.95 g/mol
LogP10.16
Rot. Bonds11

About CID 173217301

CID 173217301 (PubChem CID 173217301) has the molecular formula C34H44F6O4SSi2 and a molecular weight of 718.95 g/mol.

Molecular Properties

Compound NameCID 173217301
PubChem CID173217301
Molecular FormulaC34H44F6O4SSi2
Molecular Weight718.95 g/mol
Exact Mass718.24
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/C34H44F6O4SSi2/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/h14-18,20,41H,12,21H2,1-11H3
InChIKeyNAXGNZJFGDSYQD-UHFFFAOYSA-N
XLogP10.16
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.95
LogP ≤ 510.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173217301?
The IUPAC name of CID 173217301 (CID 173217301) is not available.
What is the SMILES notation for CID 173217301?
The canonical SMILES for CID 173217301 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 173217301?
The InChIKey is NAXGNZJFGDSYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44F6O4SSi2/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/h14-18,20,41H,12,21H2,1-11H3.
What are the key properties of CID 173217301?
CID 173217301 has a molecular weight of 718.95 g/mol, XLogP of 10.16, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173217301 is sourced from PubChem (CID 173217301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).