CID 166125008

C35H44BF2N4O6 — CID 166125008

IUPAC—
SMILESC#CO.CC1COCCC1(C)c1cc([B]OC(C)(C)C(C)(C)O)c[nH]c1=O.FC(F)c1nc(N2CCCC2)c2oc3ccccc3c2n1
InChIInChI=1S/C18H29BNO4.C15H13F2N3O.C2H2O/c1-12-11-23-8-7-18(12,6)14-9-13(10-20-15(14)21)19-24-17(4,5)16(2,3)22;16-13(17)14-18-11-9-5-1-2-6-10(9)21-12(11)15(19-14)20-7-3-4-8-20;1-2-3/h9-10,12,22H,7-8,11H2,1-6H3,(H,20,21);1-2,5-6,13H,3-4,7-8H2;1,3H
InChIKeyVXHZMYVFOKNEQS-UHFFFAOYSA-N
MW665.57 g/mol
LogP5.36
Rot. Bonds7

About CID 166125008

CID 166125008 (PubChem CID 166125008) has the molecular formula C35H44BF2N4O6 and a molecular weight of 665.57 g/mol.

Molecular Properties

Compound NameCID 166125008
PubChem CID166125008
Molecular FormulaC35H44BF2N4O6
Molecular Weight665.57 g/mol
Exact Mass665.33
IUPAC Name—
SMILESC#CO.CC1COCCC1(C)c1cc([B]OC(C)(C)C(C)(C)O)c[nH]c1=O.FC(F)c1nc(N2CCCC2)c2oc3ccccc3c2n1
InChIInChI=1S/C18H29BNO4.C15H13F2N3O.C2H2O/c1-12-11-23-8-7-18(12,6)14-9-13(10-20-15(14)21)19-24-17(4,5)16(2,3)22;16-13(17)14-18-11-9-5-1-2-6-10(9)21-12(11)15(19-14)20-7-3-4-8-20;1-2-3/h9-10,12,22H,7-8,11H2,1-6H3,(H,20,21);1-2,5-6,13H,3-4,7-8H2;1,3H
InChIKeyVXHZMYVFOKNEQS-UHFFFAOYSA-N
XLogP5.36
TPSA133.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.57
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 166125008?
The IUPAC name of CID 166125008 (CID 166125008) is not available.
What is the SMILES notation for CID 166125008?
The canonical SMILES for CID 166125008 is C#CO.CC1COCCC1(C)c1cc([B]OC(C)(C)C(C)(C)O)c[nH]c1=O.FC(F)c1nc(N2CCCC2)c2oc3ccccc3c2n1.
What is the InChIKey of CID 166125008?
The InChIKey is VXHZMYVFOKNEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BNO4.C15H13F2N3O.C2H2O/c1-12-11-23-8-7-18(12,6)14-9-13(10-20-15(14)21)19-24-17(4,5)16(2,3)22;16-13(17)14-18-11-9-5-1-2-6-10(9)21-12(11)15(19-14)20-7-3-4-8-20;1-2-3/h9-10,12,22H,7-8,11H2,1-6H3,(H,20,21);1-2,5-6,13H,3-4,7-8H2;1,3H.
What are the key properties of CID 166125008?
CID 166125008 has a molecular weight of 665.57 g/mol, XLogP of 5.36, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166125008 is sourced from PubChem (CID 166125008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).