methyl(dioctadecyl)azanium;tetrakis[4-(trifluoromethyl)phenyl]boranuide

C65H94BF12N — CID 22937076

IUPACmethyl(dioctadecyl)azanium;tetrakis[4-(trifluoromethyl)phenyl]boranuide
SMILESCCCCCCCCCCCCCCCCCC[NH+](C)CCCCCCCCCCCCCCCCCC.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/C37H77N.C28H16BF12/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;30-25(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/h4-37H2,1-3H3;1-16H/q;-1/p+1
InChIKeyAWLLFEGAGCISPO-UHFFFAOYSA-O
MW1128.26 g/mol
LogP19.16
Rot. Bonds38

About methyl(dioctadecyl)azanium;tetrakis[4-(trifluoromethyl)phenyl]boranuide

methyl(dioctadecyl)azanium;tetrakis[4-(trifluoromethyl)phenyl]boranuide (PubChem CID 22937076) has the molecular formula C65H94BF12N and a molecular weight of 1128.26 g/mol. Its IUPAC name is methyl(dioctadecyl)azanium;tetrakis[4-(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Namemethyl(dioctadecyl)azanium;tetrakis[4-(trifluoromethyl)phenyl]boranuide
PubChem CID22937076
Molecular FormulaC65H94BF12N
Molecular Weight1128.26 g/mol
Exact Mass1127.73
IUPAC Namemethyl(dioctadecyl)azanium;tetrakis[4-(trifluoromethyl)phenyl]boranuide
SMILESCCCCCCCCCCCCCCCCCC[NH+](C)CCCCCCCCCCCCCCCCCC.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/C37H77N.C28H16BF12/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;30-25(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/h4-37H2,1-3H3;1-16H/q;-1/p+1
InChIKeyAWLLFEGAGCISPO-UHFFFAOYSA-O
XLogP19.16
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds38
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001128.26
LogP ≤ 519.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl(dioctadecyl)azanium;tetrakis[4-(trifluoromethyl)phenyl]boranuide?
The IUPAC name of methyl(dioctadecyl)azanium;tetrakis[4-(trifluoromethyl)phenyl]boranuide (CID 22937076) is methyl(dioctadecyl)azanium;tetrakis[4-(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for methyl(dioctadecyl)azanium;tetrakis[4-(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for methyl(dioctadecyl)azanium;tetrakis[4-(trifluoromethyl)phenyl]boranuide is CCCCCCCCCCCCCCCCCC[NH+](C)CCCCCCCCCCCCCCCCCC.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 methyl(dioctadecyl)azanium;tetrakis[4-(trifluoromethyl)phenyl]boranuide?
The InChIKey is AWLLFEGAGCISPO-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H77N.C28H16BF12/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;30-25(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/h4-37H2,1-3H3;1-16H/q;-1/p+1.
What are the key properties of methyl(dioctadecyl)azanium;tetrakis[4-(trifluoromethyl)phenyl]boranuide?
methyl(dioctadecyl)azanium;tetrakis[4-(trifluoromethyl)phenyl]boranuide has a molecular weight of 1128.26 g/mol, XLogP of 19.16, 38 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(dioctadecyl)azanium;tetrakis[4-(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 22937076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).