boric acid;tris(1,4,4,4-tetrakis[3,5-bis(trifluoromethyl)phenyl]-N,N-dibutylbutan-1-amine)

C132H108BF72N3O3 — CID 171924993

IUPACboric acid;tris(1,4,4,4-tetrakis[3,5-bis(trifluoromethyl)phenyl]-N,N-dibutylbutan-1-amine)
SMILESCCCCN(CCCC)C(CCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.CCCCN(CCCC)C(CCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.CCCCN(CCCC)C(CCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.OB(O)O
InChIInChI=1S/3C44H35F24N.BH3O3/c3*1-3-5-9-69(10-6-4-2)35(23-11-27(37(45,46)47)19-28(12-23)38(48,49)50)7-8-36(24-13-29(39(51,52)53)20-30(14-24)40(54,55)56,25-15-31(41(57,58)59)21-32(16-25)42(60,61)62)26-17-33(43(63,64)65)22-34(18-26)44(66,67)68;2-1(3)4/h3*11-22,35H,3-10H2,1-2H3;2-4H
InChIKeyKYQLFAWUMYOAIB-UHFFFAOYSA-N
MW3163.00 g/mol
LogP50.73
Rot. Bonds42

About boric acid;tris(1,4,4,4-tetrakis[3,5-bis(trifluoromethyl)phenyl]-N,N-dibutylbutan-1-amine)

boric acid;tris(1,4,4,4-tetrakis[3,5-bis(trifluoromethyl)phenyl]-N,N-dibutylbutan-1-amine) (PubChem CID 171924993) has the molecular formula C132H108BF72N3O3 and a molecular weight of 3163.00 g/mol. Its IUPAC name is boric acid;tris(1,4,4,4-tetrakis[3,5-bis(trifluoromethyl)phenyl]-N,N-dibutylbutan-1-amine).

Molecular Properties

Compound Nameboric acid;tris(1,4,4,4-tetrakis[3,5-bis(trifluoromethyl)phenyl]-N,N-dibutylbutan-1-amine)
PubChem CID171924993
Molecular FormulaC132H108BF72N3O3
Molecular Weight3163.00 g/mol
Exact Mass3161.73
IUPAC Nameboric acid;tris(1,4,4,4-tetrakis[3,5-bis(trifluoromethyl)phenyl]-N,N-dibutylbutan-1-amine)
SMILESCCCCN(CCCC)C(CCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.CCCCN(CCCC)C(CCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.CCCCN(CCCC)C(CCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.OB(O)O
InChIInChI=1S/3C44H35F24N.BH3O3/c3*1-3-5-9-69(10-6-4-2)35(23-11-27(37(45,46)47)19-28(12-23)38(48,49)50)7-8-36(24-13-29(39(51,52)53)20-30(14-24)40(54,55)56,25-15-31(41(57,58)59)21-32(16-25)42(60,61)62)26-17-33(43(63,64)65)22-34(18-26)44(66,67)68;2-1(3)4/h3*11-22,35H,3-10H2,1-2H3;2-4H
InChIKeyKYQLFAWUMYOAIB-UHFFFAOYSA-N
XLogP50.73
TPSA70.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms211
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003163.00
LogP ≤ 550.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze boric acid;tris(1,4,4,4-tetrakis[3,5-bis(trifluoromethyl)phenyl]-N,N-dibutylbutan-1-amine) 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(1,4,4,4-tetrakis[3,5-bis(trifluoromethyl)phenyl]-N,N-dibutylbutan-1-amine)?
The IUPAC name of boric acid;tris(1,4,4,4-tetrakis[3,5-bis(trifluoromethyl)phenyl]-N,N-dibutylbutan-1-amine) (CID 171924993) is boric acid;tris(1,4,4,4-tetrakis[3,5-bis(trifluoromethyl)phenyl]-N,N-dibutylbutan-1-amine).
What is the SMILES notation for boric acid;tris(1,4,4,4-tetrakis[3,5-bis(trifluoromethyl)phenyl]-N,N-dibutylbutan-1-amine)?
The canonical SMILES for boric acid;tris(1,4,4,4-tetrakis[3,5-bis(trifluoromethyl)phenyl]-N,N-dibutylbutan-1-amine) is CCCCN(CCCC)C(CCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.CCCCN(CCCC)C(CCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.CCCCN(CCCC)C(CCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.OB(O)O.
What is the InChIKey of boric acid;tris(1,4,4,4-tetrakis[3,5-bis(trifluoromethyl)phenyl]-N,N-dibutylbutan-1-amine)?
The InChIKey is KYQLFAWUMYOAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C44H35F24N.BH3O3/c3*1-3-5-9-69(10-6-4-2)35(23-11-27(37(45,46)47)19-28(12-23)38(48,49)50)7-8-36(24-13-29(39(51,52)53)20-30(14-24)40(54,55)56,25-15-31(41(57,58)59)21-32(16-25)42(60,61)62)26-17-33(43(63,64)65)22-34(18-26)44(66,67)68;2-1(3)4/h3*11-22,35H,3-10H2,1-2H3;2-4H.
What are the key properties of boric acid;tris(1,4,4,4-tetrakis[3,5-bis(trifluoromethyl)phenyl]-N,N-dibutylbutan-1-amine)?
boric acid;tris(1,4,4,4-tetrakis[3,5-bis(trifluoromethyl)phenyl]-N,N-dibutylbutan-1-amine) has a molecular weight of 3163.00 g/mol, XLogP of 50.73, 42 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;tris(1,4,4,4-tetrakis[3,5-bis(trifluoromethyl)phenyl]-N,N-dibutylbutan-1-amine) is sourced from PubChem (CID 171924993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).