CID 11192550

C29H44BF4NO2SSi — CID 11192550

IUPAC—
SMILESCC[Si](CC)(CC)O[C@@H](/C=C/c1ccccc1)[C@@H](/C=C\[S+](=O)(c1ccccc1)N(C)C)C(C)C.F[B-](F)(F)F
InChIInChI=1S/C29H44NO2SSi.BF4/c1-8-34(9-2,10-3)32-29(22-21-26-17-13-11-14-18-26)28(25(4)5)23-24-33(31,30(6)7)27-19-15-12-16-20-27;2-1(3,4)5/h11-25,28-29H,8-10H2,1-7H3;/q+1;-1/b22-21+,24-23-;/t28-,29-,33?;/m0./s1
InChIKeyOOOYLITZWDJYKW-YQXSKHKOSA-N
MW585.63 g/mol
LogP9.21
Rot. Bonds13

About CID 11192550

CID 11192550 (PubChem CID 11192550) has the molecular formula C29H44BF4NO2SSi and a molecular weight of 585.63 g/mol.

Molecular Properties

Compound NameCID 11192550
PubChem CID11192550
Molecular FormulaC29H44BF4NO2SSi
Molecular Weight585.63 g/mol
Exact Mass585.29
IUPAC Name—
SMILESCC[Si](CC)(CC)O[C@@H](/C=C/c1ccccc1)[C@@H](/C=C\[S+](=O)(c1ccccc1)N(C)C)C(C)C.F[B-](F)(F)F
InChIInChI=1S/C29H44NO2SSi.BF4/c1-8-34(9-2,10-3)32-29(22-21-26-17-13-11-14-18-26)28(25(4)5)23-24-33(31,30(6)7)27-19-15-12-16-20-27;2-1(3,4)5/h11-25,28-29H,8-10H2,1-7H3;/q+1;-1/b22-21+,24-23-;/t28-,29-,33?;/m0./s1
InChIKeyOOOYLITZWDJYKW-YQXSKHKOSA-N
XLogP9.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.63
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11192550?
The IUPAC name of CID 11192550 (CID 11192550) is not available.
What is the SMILES notation for CID 11192550?
The canonical SMILES for CID 11192550 is CC[Si](CC)(CC)O[C@@H](/C=C/c1ccccc1)[C@@H](/C=C\[S+](=O)(c1ccccc1)N(C)C)C(C)C.F[B-](F)(F)F.
What is the InChIKey of CID 11192550?
The InChIKey is OOOYLITZWDJYKW-YQXSKHKOSA-N. The full InChI is InChI=1S/C29H44NO2SSi.BF4/c1-8-34(9-2,10-3)32-29(22-21-26-17-13-11-14-18-26)28(25(4)5)23-24-33(31,30(6)7)27-19-15-12-16-20-27;2-1(3,4)5/h11-25,28-29H,8-10H2,1-7H3;/q+1;-1/b22-21+,24-23-;/t28-,29-,33?;/m0./s1.
What are the key properties of CID 11192550?
CID 11192550 has a molecular weight of 585.63 g/mol, XLogP of 9.21, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11192550 is sourced from PubChem (CID 11192550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).