cyclohexyl(dimethyl)azanium;tetrakis(3,4,6-trifluoro-2-methylphenyl)boranuide

C36H34BF12N — CID 87935599

IUPACcyclohexyl(dimethyl)azanium;tetrakis(3,4,6-trifluoro-2-methylphenyl)boranuide
SMILESC[NH+](C)C1CCCCC1.Cc1c(F)c(F)cc(F)c1[B-](c1c(F)cc(F)c(F)c1C)(c1c(F)cc(F)c(F)c1C)c1c(F)cc(F)c(F)c1C
InChIInChI=1S/C28H16BF12.C8H17N/c1-9-21(13(30)5-17(34)25(9)38)29(22-10(2)26(39)18(35)6-14(22)31,23-11(3)27(40)19(36)7-15(23)32)24-12(4)28(41)20(37)8-16(24)33;1-9(2)8-6-4-3-5-7-8/h5-8H,1-4H3;8H,3-7H2,1-2H3/q-1;/p+1
InChIKeyWCVBCSVJKXNSIB-UHFFFAOYSA-O
MW719.46 g/mol
LogP6.43
Rot. Bonds5

About cyclohexyl(dimethyl)azanium;tetrakis(3,4,6-trifluoro-2-methylphenyl)boranuide

cyclohexyl(dimethyl)azanium;tetrakis(3,4,6-trifluoro-2-methylphenyl)boranuide (PubChem CID 87935599) has the molecular formula C36H34BF12N and a molecular weight of 719.46 g/mol. Its IUPAC name is cyclohexyl(dimethyl)azanium;tetrakis(3,4,6-trifluoro-2-methylphenyl)boranuide.

Molecular Properties

Compound Namecyclohexyl(dimethyl)azanium;tetrakis(3,4,6-trifluoro-2-methylphenyl)boranuide
PubChem CID87935599
Molecular FormulaC36H34BF12N
Molecular Weight719.46 g/mol
Exact Mass719.26
IUPAC Namecyclohexyl(dimethyl)azanium;tetrakis(3,4,6-trifluoro-2-methylphenyl)boranuide
SMILESC[NH+](C)C1CCCCC1.Cc1c(F)c(F)cc(F)c1[B-](c1c(F)cc(F)c(F)c1C)(c1c(F)cc(F)c(F)c1C)c1c(F)cc(F)c(F)c1C
InChIInChI=1S/C28H16BF12.C8H17N/c1-9-21(13(30)5-17(34)25(9)38)29(22-10(2)26(39)18(35)6-14(22)31,23-11(3)27(40)19(36)7-15(23)32)24-12(4)28(41)20(37)8-16(24)33;1-9(2)8-6-4-3-5-7-8/h5-8H,1-4H3;8H,3-7H2,1-2H3/q-1;/p+1
InChIKeyWCVBCSVJKXNSIB-UHFFFAOYSA-O
XLogP6.43
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.46
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl(dimethyl)azanium;tetrakis(3,4,6-trifluoro-2-methylphenyl)boranuide?
The IUPAC name of cyclohexyl(dimethyl)azanium;tetrakis(3,4,6-trifluoro-2-methylphenyl)boranuide (CID 87935599) is cyclohexyl(dimethyl)azanium;tetrakis(3,4,6-trifluoro-2-methylphenyl)boranuide.
What is the SMILES notation for cyclohexyl(dimethyl)azanium;tetrakis(3,4,6-trifluoro-2-methylphenyl)boranuide?
The canonical SMILES for cyclohexyl(dimethyl)azanium;tetrakis(3,4,6-trifluoro-2-methylphenyl)boranuide is C[NH+](C)C1CCCCC1.Cc1c(F)c(F)cc(F)c1[B-](c1c(F)cc(F)c(F)c1C)(c1c(F)cc(F)c(F)c1C)c1c(F)cc(F)c(F)c1C.
What is the InChIKey of cyclohexyl(dimethyl)azanium;tetrakis(3,4,6-trifluoro-2-methylphenyl)boranuide?
The InChIKey is WCVBCSVJKXNSIB-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H16BF12.C8H17N/c1-9-21(13(30)5-17(34)25(9)38)29(22-10(2)26(39)18(35)6-14(22)31,23-11(3)27(40)19(36)7-15(23)32)24-12(4)28(41)20(37)8-16(24)33;1-9(2)8-6-4-3-5-7-8/h5-8H,1-4H3;8H,3-7H2,1-2H3/q-1;/p+1.
What are the key properties of cyclohexyl(dimethyl)azanium;tetrakis(3,4,6-trifluoro-2-methylphenyl)boranuide?
cyclohexyl(dimethyl)azanium;tetrakis(3,4,6-trifluoro-2-methylphenyl)boranuide has a molecular weight of 719.46 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl(dimethyl)azanium;tetrakis(3,4,6-trifluoro-2-methylphenyl)boranuide is sourced from PubChem (CID 87935599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).