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

C135H238BF20N3O7 — CID 172770483

IUPACboric acid;tris(N-methyl-N-octadecyloctadecan-1-amine);tetrakis(2,3,4,5,6-pentafluorophenol)
SMILESCCCCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCCCC.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/3C37H77N.4C6HF5O.BH3O3/c3*1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;4*7-1-2(8)4(10)6(12)5(11)3(1)9;2-1(3)4/h3*4-37H2,1-3H3;4*12H;2-4H
InChIKeyMWQUFGWARDCXPT-UHFFFAOYSA-N
MW2406.17 g/mol
LogP46.62
Rot. Bonds102

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

boric acid;tris(N-methyl-N-octadecyloctadecan-1-amine);tetrakis(2,3,4,5,6-pentafluorophenol) (PubChem CID 172770483) has the molecular formula C135H238BF20N3O7 and a molecular weight of 2406.17 g/mol. Its IUPAC name is boric acid;tris(N-methyl-N-octadecyloctadecan-1-amine);tetrakis(2,3,4,5,6-pentafluorophenol).

Molecular Properties

Compound Nameboric acid;tris(N-methyl-N-octadecyloctadecan-1-amine);tetrakis(2,3,4,5,6-pentafluorophenol)
PubChem CID172770483
Molecular FormulaC135H238BF20N3O7
Molecular Weight2406.17 g/mol
Exact Mass2404.81
IUPAC Nameboric acid;tris(N-methyl-N-octadecyloctadecan-1-amine);tetrakis(2,3,4,5,6-pentafluorophenol)
SMILESCCCCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCCCC.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/3C37H77N.4C6HF5O.BH3O3/c3*1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;4*7-1-2(8)4(10)6(12)5(11)3(1)9;2-1(3)4/h3*4-37H2,1-3H3;4*12H;2-4H
InChIKeyMWQUFGWARDCXPT-UHFFFAOYSA-N
XLogP46.62
TPSA151.33 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds102
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002406.17
LogP ≤ 546.62
H-Bond Donors ≤ 57
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;tris(N-methyl-N-octadecyloctadecan-1-amine);tetrakis(2,3,4,5,6-pentafluorophenol)?
The IUPAC name of boric acid;tris(N-methyl-N-octadecyloctadecan-1-amine);tetrakis(2,3,4,5,6-pentafluorophenol) (CID 172770483) is boric acid;tris(N-methyl-N-octadecyloctadecan-1-amine);tetrakis(2,3,4,5,6-pentafluorophenol).
What is the SMILES notation for boric acid;tris(N-methyl-N-octadecyloctadecan-1-amine);tetrakis(2,3,4,5,6-pentafluorophenol)?
The canonical SMILES for boric acid;tris(N-methyl-N-octadecyloctadecan-1-amine);tetrakis(2,3,4,5,6-pentafluorophenol) is CCCCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCCCC.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-methyl-N-octadecyloctadecan-1-amine);tetrakis(2,3,4,5,6-pentafluorophenol)?
The InChIKey is MWQUFGWARDCXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/3C37H77N.4C6HF5O.BH3O3/c3*1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;4*7-1-2(8)4(10)6(12)5(11)3(1)9;2-1(3)4/h3*4-37H2,1-3H3;4*12H;2-4H.
What are the key properties of boric acid;tris(N-methyl-N-octadecyloctadecan-1-amine);tetrakis(2,3,4,5,6-pentafluorophenol)?
boric acid;tris(N-methyl-N-octadecyloctadecan-1-amine);tetrakis(2,3,4,5,6-pentafluorophenol) has a molecular weight of 2406.17 g/mol, XLogP of 46.62, 102 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;tris(N-methyl-N-octadecyloctadecan-1-amine);tetrakis(2,3,4,5,6-pentafluorophenol) is sourced from PubChem (CID 172770483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).