boric acid;tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene);tris(2,3,4,6-tetrafluoro-5-methyl-N,N-dipropylaniline)

C87H54BF52N3O3 — CID 173225240

IUPACboric acid;tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene);tris(2,3,4,6-tetrafluoro-5-methyl-N,N-dipropylaniline)
SMILESCCCN(CCC)c1c(F)c(C)c(F)c(F)c1F.CCCN(CCC)c1c(F)c(C)c(F)c(F)c1F.CCCN(CCC)c1c(F)c(C)c(F)c(F)c1F.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.OB(O)O
InChIInChI=1S/3C13H17F4N.4C12F10.BH3O3/c3*1-4-6-18(7-5-2)13-10(15)8(3)9(14)11(16)12(13)17;4*13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16;2-1(3)4/h3*4-7H2,1-3H3;;;;;2-4H
InChIKeyMRYPOBHJQOAYHH-UHFFFAOYSA-N
MW2188.11 g/mol
LogP29.46
Rot. Bonds19

About boric acid;tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene);tris(2,3,4,6-tetrafluoro-5-methyl-N,N-dipropylaniline)

boric acid;tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene);tris(2,3,4,6-tetrafluoro-5-methyl-N,N-dipropylaniline) (PubChem CID 173225240) has the molecular formula C87H54BF52N3O3 and a molecular weight of 2188.11 g/mol. Its IUPAC name is boric acid;tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene);tris(2,3,4,6-tetrafluoro-5-methyl-N,N-dipropylaniline).

Molecular Properties

Compound Nameboric acid;tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene);tris(2,3,4,6-tetrafluoro-5-methyl-N,N-dipropylaniline)
PubChem CID173225240
Molecular FormulaC87H54BF52N3O3
Molecular Weight2188.11 g/mol
Exact Mass2187.34
IUPAC Nameboric acid;tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene);tris(2,3,4,6-tetrafluoro-5-methyl-N,N-dipropylaniline)
SMILESCCCN(CCC)c1c(F)c(C)c(F)c(F)c1F.CCCN(CCC)c1c(F)c(C)c(F)c(F)c1F.CCCN(CCC)c1c(F)c(C)c(F)c(F)c1F.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.OB(O)O
InChIInChI=1S/3C13H17F4N.4C12F10.BH3O3/c3*1-4-6-18(7-5-2)13-10(15)8(3)9(14)11(16)12(13)17;4*13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16;2-1(3)4/h3*4-7H2,1-3H3;;;;;2-4H
InChIKeyMRYPOBHJQOAYHH-UHFFFAOYSA-N
XLogP29.46
TPSA70.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms146
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002188.11
LogP ≤ 529.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of boric acid;tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene);tris(2,3,4,6-tetrafluoro-5-methyl-N,N-dipropylaniline)?
The IUPAC name of boric acid;tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene);tris(2,3,4,6-tetrafluoro-5-methyl-N,N-dipropylaniline) (CID 173225240) is boric acid;tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene);tris(2,3,4,6-tetrafluoro-5-methyl-N,N-dipropylaniline).
What is the SMILES notation for boric acid;tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene);tris(2,3,4,6-tetrafluoro-5-methyl-N,N-dipropylaniline)?
The canonical SMILES for boric acid;tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene);tris(2,3,4,6-tetrafluoro-5-methyl-N,N-dipropylaniline) is CCCN(CCC)c1c(F)c(C)c(F)c(F)c1F.CCCN(CCC)c1c(F)c(C)c(F)c(F)c1F.CCCN(CCC)c1c(F)c(C)c(F)c(F)c1F.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.OB(O)O.
What is the InChIKey of boric acid;tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene);tris(2,3,4,6-tetrafluoro-5-methyl-N,N-dipropylaniline)?
The InChIKey is MRYPOBHJQOAYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C13H17F4N.4C12F10.BH3O3/c3*1-4-6-18(7-5-2)13-10(15)8(3)9(14)11(16)12(13)17;4*13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16;2-1(3)4/h3*4-7H2,1-3H3;;;;;2-4H.
What are the key properties of boric acid;tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene);tris(2,3,4,6-tetrafluoro-5-methyl-N,N-dipropylaniline)?
boric acid;tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene);tris(2,3,4,6-tetrafluoro-5-methyl-N,N-dipropylaniline) has a molecular weight of 2188.11 g/mol, XLogP of 29.46, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;tetrakis(1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene);tris(2,3,4,6-tetrafluoro-5-methyl-N,N-dipropylaniline) is sourced from PubChem (CID 173225240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).