CID 159077954

C21H45B5O6 — CID 159077954

IUPAC—
SMILESCB1OC(C)(C)C(C)(C)O1.CC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.[B].[B]
InChIInChI=1S/C12H24B2O4.C7H15BO2.C2H6.2B/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6(2)7(3,4)10-8(5)9-6;1-2;;/h1-8H3;1-5H3;1-2H3;;
InChIKeyMIFJXMUUHXBAJX-UHFFFAOYSA-N
MW447.65 g/mol
LogP4.22
Rot. Bonds1

About CID 159077954

CID 159077954 (PubChem CID 159077954) has the molecular formula C21H45B5O6 and a molecular weight of 447.65 g/mol.

Molecular Properties

Compound NameCID 159077954
PubChem CID159077954
Molecular FormulaC21H45B5O6
Molecular Weight447.65 g/mol
Exact Mass448.37
IUPAC Name—
SMILESCB1OC(C)(C)C(C)(C)O1.CC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.[B].[B]
InChIInChI=1S/C12H24B2O4.C7H15BO2.C2H6.2B/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6(2)7(3,4)10-8(5)9-6;1-2;;/h1-8H3;1-5H3;1-2H3;;
InChIKeyMIFJXMUUHXBAJX-UHFFFAOYSA-N
XLogP4.22
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.65
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159077954?
The IUPAC name of CID 159077954 (CID 159077954) is not available.
What is the SMILES notation for CID 159077954?
The canonical SMILES for CID 159077954 is CB1OC(C)(C)C(C)(C)O1.CC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.[B].[B].
What is the InChIKey of CID 159077954?
The InChIKey is MIFJXMUUHXBAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24B2O4.C7H15BO2.C2H6.2B/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6(2)7(3,4)10-8(5)9-6;1-2;;/h1-8H3;1-5H3;1-2H3;;.
What are the key properties of CID 159077954?
CID 159077954 has a molecular weight of 447.65 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159077954 is sourced from PubChem (CID 159077954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).