CID 159571305

C28H63B3N3O6 — CID 159571305

IUPAC—
SMILESC.C.C.C.COC(=O)C1CCCNC1.C[B]C.C[B]N1CCCC(C(=O)O)C1.C[B]N1CCCC(C(=O)OC)C1
InChIInChI=1S/C8H15BNO2.C7H13BNO2.C7H13NO2.C2H6B.4CH4/c1-9-10-5-3-4-7(6-10)8(11)12-2;1-8-9-4-2-3-6(5-9)7(10)11;1-10-7(9)6-3-2-4-8-5-6;1-3-2;;;;/h7H,3-6H2,1-2H3;6H,2-5H2,1H3,(H,10,11);6,8H,2-5H2,1H3;1-2H3;4*1H4
InChIKeyLPPCIDPWBIJTKE-UHFFFAOYSA-N
MW570.26 g/mol
LogP4.48
Rot. Bonds5

About CID 159571305

CID 159571305 (PubChem CID 159571305) has the molecular formula C28H63B3N3O6 and a molecular weight of 570.26 g/mol.

Molecular Properties

Compound NameCID 159571305
PubChem CID159571305
Molecular FormulaC28H63B3N3O6
Molecular Weight570.26 g/mol
Exact Mass570.50
IUPAC Name—
SMILESC.C.C.C.COC(=O)C1CCCNC1.C[B]C.C[B]N1CCCC(C(=O)O)C1.C[B]N1CCCC(C(=O)OC)C1
InChIInChI=1S/C8H15BNO2.C7H13BNO2.C7H13NO2.C2H6B.4CH4/c1-9-10-5-3-4-7(6-10)8(11)12-2;1-8-9-4-2-3-6(5-9)7(10)11;1-10-7(9)6-3-2-4-8-5-6;1-3-2;;;;/h7H,3-6H2,1-2H3;6H,2-5H2,1H3,(H,10,11);6,8H,2-5H2,1H3;1-2H3;4*1H4
InChIKeyLPPCIDPWBIJTKE-UHFFFAOYSA-N
XLogP4.48
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.26
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 159571305?
The IUPAC name of CID 159571305 (CID 159571305) is not available.
What is the SMILES notation for CID 159571305?
The canonical SMILES for CID 159571305 is C.C.C.C.COC(=O)C1CCCNC1.C[B]C.C[B]N1CCCC(C(=O)O)C1.C[B]N1CCCC(C(=O)OC)C1.
What is the InChIKey of CID 159571305?
The InChIKey is LPPCIDPWBIJTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BNO2.C7H13BNO2.C7H13NO2.C2H6B.4CH4/c1-9-10-5-3-4-7(6-10)8(11)12-2;1-8-9-4-2-3-6(5-9)7(10)11;1-10-7(9)6-3-2-4-8-5-6;1-3-2;;;;/h7H,3-6H2,1-2H3;6H,2-5H2,1H3,(H,10,11);6,8H,2-5H2,1H3;1-2H3;4*1H4.
What are the key properties of CID 159571305?
CID 159571305 has a molecular weight of 570.26 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159571305 is sourced from PubChem (CID 159571305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).