boric acid;tris(2,3,4,5,6-pentafluoro-N,N-bis(2,3,4,5,6-pentafluorophenyl)aniline)

C54H3BF45N3O3 — CID 174509915

IUPACboric acid;tris(2,3,4,5,6-pentafluoro-N,N-bis(2,3,4,5,6-pentafluorophenyl)aniline)
SMILESFc1c(F)c(F)c(N(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c(N(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c(N(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.OB(O)O
InChIInChI=1S/3C18F15N.BH3O3/c3*19-1-4(22)10(28)16(11(29)5(1)23)34(17-12(30)6(24)2(20)7(25)13(17)31)18-14(32)8(26)3(21)9(27)15(18)33;2-1(3)4/h;;;2-4H
InChIKeyAHTCLLUFOAVIFB-UHFFFAOYSA-N
MW1607.36 g/mol
LogP19.68
Rot. Bonds9

About boric acid;tris(2,3,4,5,6-pentafluoro-N,N-bis(2,3,4,5,6-pentafluorophenyl)aniline)

boric acid;tris(2,3,4,5,6-pentafluoro-N,N-bis(2,3,4,5,6-pentafluorophenyl)aniline) (PubChem CID 174509915) has the molecular formula C54H3BF45N3O3 and a molecular weight of 1607.36 g/mol. Its IUPAC name is boric acid;tris(2,3,4,5,6-pentafluoro-N,N-bis(2,3,4,5,6-pentafluorophenyl)aniline).

Molecular Properties

Compound Nameboric acid;tris(2,3,4,5,6-pentafluoro-N,N-bis(2,3,4,5,6-pentafluorophenyl)aniline)
PubChem CID174509915
Molecular FormulaC54H3BF45N3O3
Molecular Weight1607.36 g/mol
Exact Mass1606.95
IUPAC Nameboric acid;tris(2,3,4,5,6-pentafluoro-N,N-bis(2,3,4,5,6-pentafluorophenyl)aniline)
SMILESFc1c(F)c(F)c(N(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c(N(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c(N(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.OB(O)O
InChIInChI=1S/3C18F15N.BH3O3/c3*19-1-4(22)10(28)16(11(29)5(1)23)34(17-12(30)6(24)2(20)7(25)13(17)31)18-14(32)8(26)3(21)9(27)15(18)33;2-1(3)4/h;;;2-4H
InChIKeyAHTCLLUFOAVIFB-UHFFFAOYSA-N
XLogP19.68
TPSA70.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001607.36
LogP ≤ 519.68
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;tris(2,3,4,5,6-pentafluoro-N,N-bis(2,3,4,5,6-pentafluorophenyl)aniline)?
The IUPAC name of boric acid;tris(2,3,4,5,6-pentafluoro-N,N-bis(2,3,4,5,6-pentafluorophenyl)aniline) (CID 174509915) is boric acid;tris(2,3,4,5,6-pentafluoro-N,N-bis(2,3,4,5,6-pentafluorophenyl)aniline).
What is the SMILES notation for boric acid;tris(2,3,4,5,6-pentafluoro-N,N-bis(2,3,4,5,6-pentafluorophenyl)aniline)?
The canonical SMILES for boric acid;tris(2,3,4,5,6-pentafluoro-N,N-bis(2,3,4,5,6-pentafluorophenyl)aniline) is Fc1c(F)c(F)c(N(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c(N(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c(N(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.OB(O)O.
What is the InChIKey of boric acid;tris(2,3,4,5,6-pentafluoro-N,N-bis(2,3,4,5,6-pentafluorophenyl)aniline)?
The InChIKey is AHTCLLUFOAVIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18F15N.BH3O3/c3*19-1-4(22)10(28)16(11(29)5(1)23)34(17-12(30)6(24)2(20)7(25)13(17)31)18-14(32)8(26)3(21)9(27)15(18)33;2-1(3)4/h;;;2-4H.
What are the key properties of boric acid;tris(2,3,4,5,6-pentafluoro-N,N-bis(2,3,4,5,6-pentafluorophenyl)aniline)?
boric acid;tris(2,3,4,5,6-pentafluoro-N,N-bis(2,3,4,5,6-pentafluorophenyl)aniline) has a molecular weight of 1607.36 g/mol, XLogP of 19.68, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;tris(2,3,4,5,6-pentafluoro-N,N-bis(2,3,4,5,6-pentafluorophenyl)aniline) is sourced from PubChem (CID 174509915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).