benzyl(dimethyl)azanium;tetrakis(2,6-difluoro-3-methylphenyl)boranuide

C37H34BF8N — CID 87935585

IUPACbenzyl(dimethyl)azanium;tetrakis(2,6-difluoro-3-methylphenyl)boranuide
SMILESC[NH+](C)Cc1ccccc1.Cc1ccc(F)c([B-](c2c(F)ccc(C)c2F)(c2c(F)ccc(C)c2F)c2c(F)ccc(C)c2F)c1F
InChIInChI=1S/C28H20BF8.C9H13N/c1-13-5-9-17(30)21(25(13)34)29(22-18(31)10-6-14(2)26(22)35,23-19(32)11-7-15(3)27(23)36)24-20(33)12-8-16(4)28(24)37;1-10(2)8-9-6-4-3-5-7-9/h5-12H,1-4H3;3-7H,8H2,1-2H3/q-1;/p+1
InChIKeyIJWFYYJAULBTLI-UHFFFAOYSA-O
MW655.48 g/mol
LogP5.74
Rot. Bonds6

About benzyl(dimethyl)azanium;tetrakis(2,6-difluoro-3-methylphenyl)boranuide

benzyl(dimethyl)azanium;tetrakis(2,6-difluoro-3-methylphenyl)boranuide (PubChem CID 87935585) has the molecular formula C37H34BF8N and a molecular weight of 655.48 g/mol. Its IUPAC name is benzyl(dimethyl)azanium;tetrakis(2,6-difluoro-3-methylphenyl)boranuide.

Molecular Properties

Compound Namebenzyl(dimethyl)azanium;tetrakis(2,6-difluoro-3-methylphenyl)boranuide
PubChem CID87935585
Molecular FormulaC37H34BF8N
Molecular Weight655.48 g/mol
Exact Mass655.27
IUPAC Namebenzyl(dimethyl)azanium;tetrakis(2,6-difluoro-3-methylphenyl)boranuide
SMILESC[NH+](C)Cc1ccccc1.Cc1ccc(F)c([B-](c2c(F)ccc(C)c2F)(c2c(F)ccc(C)c2F)c2c(F)ccc(C)c2F)c1F
InChIInChI=1S/C28H20BF8.C9H13N/c1-13-5-9-17(30)21(25(13)34)29(22-18(31)10-6-14(2)26(22)35,23-19(32)11-7-15(3)27(23)36)24-20(33)12-8-16(4)28(24)37;1-10(2)8-9-6-4-3-5-7-9/h5-12H,1-4H3;3-7H,8H2,1-2H3/q-1;/p+1
InChIKeyIJWFYYJAULBTLI-UHFFFAOYSA-O
XLogP5.74
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.48
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl(dimethyl)azanium;tetrakis(2,6-difluoro-3-methylphenyl)boranuide?
The IUPAC name of benzyl(dimethyl)azanium;tetrakis(2,6-difluoro-3-methylphenyl)boranuide (CID 87935585) is benzyl(dimethyl)azanium;tetrakis(2,6-difluoro-3-methylphenyl)boranuide.
What is the SMILES notation for benzyl(dimethyl)azanium;tetrakis(2,6-difluoro-3-methylphenyl)boranuide?
The canonical SMILES for benzyl(dimethyl)azanium;tetrakis(2,6-difluoro-3-methylphenyl)boranuide is C[NH+](C)Cc1ccccc1.Cc1ccc(F)c([B-](c2c(F)ccc(C)c2F)(c2c(F)ccc(C)c2F)c2c(F)ccc(C)c2F)c1F.
What is the InChIKey of benzyl(dimethyl)azanium;tetrakis(2,6-difluoro-3-methylphenyl)boranuide?
The InChIKey is IJWFYYJAULBTLI-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H20BF8.C9H13N/c1-13-5-9-17(30)21(25(13)34)29(22-18(31)10-6-14(2)26(22)35,23-19(32)11-7-15(3)27(23)36)24-20(33)12-8-16(4)28(24)37;1-10(2)8-9-6-4-3-5-7-9/h5-12H,1-4H3;3-7H,8H2,1-2H3/q-1;/p+1.
What are the key properties of benzyl(dimethyl)azanium;tetrakis(2,6-difluoro-3-methylphenyl)boranuide?
benzyl(dimethyl)azanium;tetrakis(2,6-difluoro-3-methylphenyl)boranuide has a molecular weight of 655.48 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(dimethyl)azanium;tetrakis(2,6-difluoro-3-methylphenyl)boranuide is sourced from PubChem (CID 87935585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).