CID 161100725

C32H47BF6N4NaO5Si2 — CID 161100725

IUPAC—
SMILESCCO.C[Si](C)(C)CCOCn1c(C(F)(F)F)cc2cc(C=O)cnc21.C[Si](C)(C)CCOCn1c(C(F)(F)F)cc2cc(CO)cnc21.[B].[H-].[Na+]
InChIInChI=1S/C15H21F3N2O2Si.C15H19F3N2O2Si.C2H6O.B.Na.H/c2*1-23(2,3)5-4-22-10-20-13(15(16,17)18)7-12-6-11(9-21)8-19-14(12)20;1-2-3;;;/h6-8,21H,4-5,9-10H2,1-3H3;6-9H,4-5,10H2,1-3H3;3H,2H2,1H3;;;/q;;;;+1;-1
InChIKeyCFYSXLKHKUYBOU-UHFFFAOYSA-N
MW771.71 g/mol
LogP4.77
Rot. Bonds12

About CID 161100725

CID 161100725 (PubChem CID 161100725) has the molecular formula C32H47BF6N4NaO5Si2 and a molecular weight of 771.71 g/mol.

Molecular Properties

Compound NameCID 161100725
PubChem CID161100725
Molecular FormulaC32H47BF6N4NaO5Si2
Molecular Weight771.71 g/mol
Exact Mass771.30
IUPAC Name—
SMILESCCO.C[Si](C)(C)CCOCn1c(C(F)(F)F)cc2cc(C=O)cnc21.C[Si](C)(C)CCOCn1c(C(F)(F)F)cc2cc(CO)cnc21.[B].[H-].[Na+]
InChIInChI=1S/C15H21F3N2O2Si.C15H19F3N2O2Si.C2H6O.B.Na.H/c2*1-23(2,3)5-4-22-10-20-13(15(16,17)18)7-12-6-11(9-21)8-19-14(12)20;1-2-3;;;/h6-8,21H,4-5,9-10H2,1-3H3;6-9H,4-5,10H2,1-3H3;3H,2H2,1H3;;;/q;;;;+1;-1
InChIKeyCFYSXLKHKUYBOU-UHFFFAOYSA-N
XLogP4.77
TPSA111.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500771.71
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161100725?
The IUPAC name of CID 161100725 (CID 161100725) is not available.
What is the SMILES notation for CID 161100725?
The canonical SMILES for CID 161100725 is CCO.C[Si](C)(C)CCOCn1c(C(F)(F)F)cc2cc(C=O)cnc21.C[Si](C)(C)CCOCn1c(C(F)(F)F)cc2cc(CO)cnc21.[B].[H-].[Na+].
What is the InChIKey of CID 161100725?
The InChIKey is CFYSXLKHKUYBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O2Si.C15H19F3N2O2Si.C2H6O.B.Na.H/c2*1-23(2,3)5-4-22-10-20-13(15(16,17)18)7-12-6-11(9-21)8-19-14(12)20;1-2-3;;;/h6-8,21H,4-5,9-10H2,1-3H3;6-9H,4-5,10H2,1-3H3;3H,2H2,1H3;;;/q;;;;+1;-1.
What are the key properties of CID 161100725?
CID 161100725 has a molecular weight of 771.71 g/mol, XLogP of 4.77, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161100725 is sourced from PubChem (CID 161100725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).