boric acid;tris(N,N-diethylethanamine);tetrakis(2,3,4,5,6-pentafluorophenol)

C42H52BF20N3O7 — CID 172829975

IUPACboric acid;tris(N,N-diethylethanamine);tetrakis(2,3,4,5,6-pentafluorophenol)
SMILESCCN(CC)CC.CCN(CC)CC.CCN(CC)CC.OB(O)O.Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/4C6HF5O.3C6H15N.BH3O3/c4*7-1-2(8)4(10)6(12)5(11)3(1)9;3*1-4-7(5-2)6-3;2-1(3)4/h4*12H;3*4-6H2,1-3H3;2-4H
InChIKeyVJOGDAVAOVSOQS-UHFFFAOYSA-N
MW1101.66 g/mol
LogP10.34
Rot. Bonds9

About boric acid;tris(N,N-diethylethanamine);tetrakis(2,3,4,5,6-pentafluorophenol)

boric acid;tris(N,N-diethylethanamine);tetrakis(2,3,4,5,6-pentafluorophenol) (PubChem CID 172829975) has the molecular formula C42H52BF20N3O7 and a molecular weight of 1101.66 g/mol. Its IUPAC name is boric acid;tris(N,N-diethylethanamine);tetrakis(2,3,4,5,6-pentafluorophenol).

Molecular Properties

Compound Nameboric acid;tris(N,N-diethylethanamine);tetrakis(2,3,4,5,6-pentafluorophenol)
PubChem CID172829975
Molecular FormulaC42H52BF20N3O7
Molecular Weight1101.66 g/mol
Exact Mass1101.36
IUPAC Nameboric acid;tris(N,N-diethylethanamine);tetrakis(2,3,4,5,6-pentafluorophenol)
SMILESCCN(CC)CC.CCN(CC)CC.CCN(CC)CC.OB(O)O.Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/4C6HF5O.3C6H15N.BH3O3/c4*7-1-2(8)4(10)6(12)5(11)3(1)9;3*1-4-7(5-2)6-3;2-1(3)4/h4*12H;3*4-6H2,1-3H3;2-4H
InChIKeyVJOGDAVAOVSOQS-UHFFFAOYSA-N
XLogP10.34
TPSA151.33 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.66
LogP ≤ 510.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze boric acid;tris(N,N-diethylethanamine);tetrakis(2,3,4,5,6-pentafluorophenol) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of boric acid;tris(N,N-diethylethanamine);tetrakis(2,3,4,5,6-pentafluorophenol)?
The IUPAC name of boric acid;tris(N,N-diethylethanamine);tetrakis(2,3,4,5,6-pentafluorophenol) (CID 172829975) is boric acid;tris(N,N-diethylethanamine);tetrakis(2,3,4,5,6-pentafluorophenol).
What is the SMILES notation for boric acid;tris(N,N-diethylethanamine);tetrakis(2,3,4,5,6-pentafluorophenol)?
The canonical SMILES for boric acid;tris(N,N-diethylethanamine);tetrakis(2,3,4,5,6-pentafluorophenol) is CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.OB(O)O.Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of boric acid;tris(N,N-diethylethanamine);tetrakis(2,3,4,5,6-pentafluorophenol)?
The InChIKey is VJOGDAVAOVSOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/4C6HF5O.3C6H15N.BH3O3/c4*7-1-2(8)4(10)6(12)5(11)3(1)9;3*1-4-7(5-2)6-3;2-1(3)4/h4*12H;3*4-6H2,1-3H3;2-4H.
What are the key properties of boric acid;tris(N,N-diethylethanamine);tetrakis(2,3,4,5,6-pentafluorophenol)?
boric acid;tris(N,N-diethylethanamine);tetrakis(2,3,4,5,6-pentafluorophenol) has a molecular weight of 1101.66 g/mol, XLogP of 10.34, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;tris(N,N-diethylethanamine);tetrakis(2,3,4,5,6-pentafluorophenol) is sourced from PubChem (CID 172829975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).