tetrakis[4-(trifluoromethyl)phenyl]boranuide;trimethylazanium

C31H26BF12N — CID 22146542

IUPACtetrakis[4-(trifluoromethyl)phenyl]boranuide;trimethylazanium
SMILESC[NH+](C)C.FC(F)(F)c1ccc([B-](c2ccc(C(F)(F)F)cc2)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H16BF12.C3H9N/c30-25(31,32)17-1-9-21(10-2-17)29(22-11-3-18(4-12-22)26(33,34)35,23-13-5-19(6-14-23)27(36,37)38)24-15-7-20(8-16-24)28(39,40)41;1-4(2)3/h1-16H;1-3H3/q-1;/p+1
InChIKeyULXWQWPIBXDGLQ-UHFFFAOYSA-O
MW651.34 g/mol
LogP5.90
Rot. Bonds4

About tetrakis[4-(trifluoromethyl)phenyl]boranuide;trimethylazanium

tetrakis[4-(trifluoromethyl)phenyl]boranuide;trimethylazanium (PubChem CID 22146542) has the molecular formula C31H26BF12N and a molecular weight of 651.34 g/mol. Its IUPAC name is tetrakis[4-(trifluoromethyl)phenyl]boranuide;trimethylazanium.

Molecular Properties

Compound Nametetrakis[4-(trifluoromethyl)phenyl]boranuide;trimethylazanium
PubChem CID22146542
Molecular FormulaC31H26BF12N
Molecular Weight651.34 g/mol
Exact Mass651.20
IUPAC Nametetrakis[4-(trifluoromethyl)phenyl]boranuide;trimethylazanium
SMILESC[NH+](C)C.FC(F)(F)c1ccc([B-](c2ccc(C(F)(F)F)cc2)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H16BF12.C3H9N/c30-25(31,32)17-1-9-21(10-2-17)29(22-11-3-18(4-12-22)26(33,34)35,23-13-5-19(6-14-23)27(36,37)38)24-15-7-20(8-16-24)28(39,40)41;1-4(2)3/h1-16H;1-3H3/q-1;/p+1
InChIKeyULXWQWPIBXDGLQ-UHFFFAOYSA-O
XLogP5.90
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.34
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze tetrakis[4-(trifluoromethyl)phenyl]boranuide;trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-4-(trifluoromethyl)benzene bromide
CID 158317252
chloromethane;1-chloro-4-(trifluoromethyl)benzene
CID 162019017
bis(4-tert-butylphenyl)-diphenylboranuide
CID 176879927
CID 154390518
CID 154390518
1-[bromo(difluoro)methyl]-4-(trifluoromethyl)benzene
CID 640457
[3-methyl-5-(trifluoromethyl)phenyl]-triphenylboranuide
CID 158071120
silver tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 24773254
1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;tris(4-tert-butylphenyl)sulfanium
CID 139960063
ethane;4-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 144664157
N,N-dimethyl-4-(trifluoromethyl)aniline
CID 6432341
trimethyl-[4-(trifluoromethyl)phenyl]-λ4-sulfane
CID 130344307

Frequently Asked Questions

What is the IUPAC name of tetrakis[4-(trifluoromethyl)phenyl]boranuide;trimethylazanium?
The IUPAC name of tetrakis[4-(trifluoromethyl)phenyl]boranuide;trimethylazanium (CID 22146542) is tetrakis[4-(trifluoromethyl)phenyl]boranuide;trimethylazanium.
What is the SMILES notation for tetrakis[4-(trifluoromethyl)phenyl]boranuide;trimethylazanium?
The canonical SMILES for tetrakis[4-(trifluoromethyl)phenyl]boranuide;trimethylazanium is C[NH+](C)C.FC(F)(F)c1ccc([B-](c2ccc(C(F)(F)F)cc2)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of tetrakis[4-(trifluoromethyl)phenyl]boranuide;trimethylazanium?
The InChIKey is ULXWQWPIBXDGLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H16BF12.C3H9N/c30-25(31,32)17-1-9-21(10-2-17)29(22-11-3-18(4-12-22)26(33,34)35,23-13-5-19(6-14-23)27(36,37)38)24-15-7-20(8-16-24)28(39,40)41;1-4(2)3/h1-16H;1-3H3/q-1;/p+1.
What are the key properties of tetrakis[4-(trifluoromethyl)phenyl]boranuide;trimethylazanium?
tetrakis[4-(trifluoromethyl)phenyl]boranuide;trimethylazanium has a molecular weight of 651.34 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis[4-(trifluoromethyl)phenyl]boranuide;trimethylazanium is sourced from PubChem (CID 22146542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).