boric acid;tetrakis(2,3,4,5,6-pentafluorophenol);tris(N-propylpropan-1-amine)

C42H52BF20N3O7 — CID 172839186

IUPACboric acid;tetrakis(2,3,4,5,6-pentafluorophenol);tris(N-propylpropan-1-amine)
SMILESCCCNCCC.CCCNCCC.CCCNCCC.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*1-3-5-7-6-4-2;2-1(3)4/h4*12H;3*7H,3-6H2,1-2H3;2-4H
InChIKeyWOIMKPOUGWBXLP-UHFFFAOYSA-N
MW1101.66 g/mol
LogP10.49
Rot. Bonds12

About boric acid;tetrakis(2,3,4,5,6-pentafluorophenol);tris(N-propylpropan-1-amine)

boric acid;tetrakis(2,3,4,5,6-pentafluorophenol);tris(N-propylpropan-1-amine) (PubChem CID 172839186) has the molecular formula C42H52BF20N3O7 and a molecular weight of 1101.66 g/mol. Its IUPAC name is boric acid;tetrakis(2,3,4,5,6-pentafluorophenol);tris(N-propylpropan-1-amine).

Molecular Properties

Compound Nameboric acid;tetrakis(2,3,4,5,6-pentafluorophenol);tris(N-propylpropan-1-amine)
PubChem CID172839186
Molecular FormulaC42H52BF20N3O7
Molecular Weight1101.66 g/mol
Exact Mass1101.36
IUPAC Nameboric acid;tetrakis(2,3,4,5,6-pentafluorophenol);tris(N-propylpropan-1-amine)
SMILESCCCNCCC.CCCNCCC.CCCNCCC.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*1-3-5-7-6-4-2;2-1(3)4/h4*12H;3*7H,3-6H2,1-2H3;2-4H
InChIKeyWOIMKPOUGWBXLP-UHFFFAOYSA-N
XLogP10.49
TPSA177.70 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.66
LogP ≤ 510.49
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of boric acid;tetrakis(2,3,4,5,6-pentafluorophenol);tris(N-propylpropan-1-amine)?
The IUPAC name of boric acid;tetrakis(2,3,4,5,6-pentafluorophenol);tris(N-propylpropan-1-amine) (CID 172839186) is boric acid;tetrakis(2,3,4,5,6-pentafluorophenol);tris(N-propylpropan-1-amine).
What is the SMILES notation for boric acid;tetrakis(2,3,4,5,6-pentafluorophenol);tris(N-propylpropan-1-amine)?
The canonical SMILES for boric acid;tetrakis(2,3,4,5,6-pentafluorophenol);tris(N-propylpropan-1-amine) is CCCNCCC.CCCNCCC.CCCNCCC.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;tetrakis(2,3,4,5,6-pentafluorophenol);tris(N-propylpropan-1-amine)?
The InChIKey is WOIMKPOUGWBXLP-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*1-3-5-7-6-4-2;2-1(3)4/h4*12H;3*7H,3-6H2,1-2H3;2-4H.
What are the key properties of boric acid;tetrakis(2,3,4,5,6-pentafluorophenol);tris(N-propylpropan-1-amine)?
boric acid;tetrakis(2,3,4,5,6-pentafluorophenol);tris(N-propylpropan-1-amine) has a molecular weight of 1101.66 g/mol, XLogP of 10.49, 12 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;tetrakis(2,3,4,5,6-pentafluorophenol);tris(N-propylpropan-1-amine) is sourced from PubChem (CID 172839186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).