tris(4-butyl-2,3-dimethylphenyl)borane

C36H51B — CID 158974695

IUPACtris(4-butyl-2,3-dimethylphenyl)borane
SMILESCCCCc1ccc(B(c2ccc(CCCC)c(C)c2C)c2ccc(CCCC)c(C)c2C)c(C)c1C
InChIInChI=1S/C36H51B/c1-10-13-16-31-19-22-34(28(7)25(31)4)37(35-23-20-32(17-14-11-2)26(5)29(35)8)36-24-21-33(18-15-12-3)27(6)30(36)9/h19-24H,10-18H2,1-9H3
InChIKeyJOFZSQIYQKSZLR-UHFFFAOYSA-N
MW494.62 g/mol
LogP8.08
Rot. Bonds12

About tris(4-butyl-2,3-dimethylphenyl)borane

tris(4-butyl-2,3-dimethylphenyl)borane (PubChem CID 158974695) has the molecular formula C36H51B and a molecular weight of 494.62 g/mol. Its IUPAC name is tris(4-butyl-2,3-dimethylphenyl)borane.

Molecular Properties

Compound Nametris(4-butyl-2,3-dimethylphenyl)borane
PubChem CID158974695
Molecular FormulaC36H51B
Molecular Weight494.62 g/mol
Exact Mass494.41
IUPAC Nametris(4-butyl-2,3-dimethylphenyl)borane
SMILESCCCCc1ccc(B(c2ccc(CCCC)c(C)c2C)c2ccc(CCCC)c(C)c2C)c(C)c1C
InChIInChI=1S/C36H51B/c1-10-13-16-31-19-22-34(28(7)25(31)4)37(35-23-20-32(17-14-11-2)26(5)29(35)8)36-24-21-33(18-15-12-3)27(6)30(36)9/h19-24H,10-18H2,1-9H3
InChIKeyJOFZSQIYQKSZLR-UHFFFAOYSA-N
XLogP8.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-1,4-dipentylbenzene
CID 54478491
1,2,3,4-tetrabutylbenzene
CID 11220391
azane;1-(chloromethyl)-2,3-dimethyl-4-octylbenzene
CID 67829862
(4-butyl-2,3-dimethylphenyl) hydrogen carbonate
CID 67178499
1-ethyl-2,3-dimethyl-4-propylbenzene
CID 86110138
5-butyl-4-methyl-2,3-dihydro-1H-indene
CID 86046523
N-bromo-4-hexadecyl-N,2,3-trimethylaniline
CID 175387545
2,6-dimethyl-3-pentylphenol
CID 22762210
9,9-bis(4-butyl-2,3-dimethylphenyl)-2,7-dimethylfluorene
CID 140603360
2,4-dihexyl-3-methylaniline
CID 174875923
azane;1-decyl-2,3-dimethylbenzene;hydrate
CID 174675361
CID 159940559
CID 159940559

Frequently Asked Questions

What is the IUPAC name of tris(4-butyl-2,3-dimethylphenyl)borane?
The IUPAC name of tris(4-butyl-2,3-dimethylphenyl)borane (CID 158974695) is tris(4-butyl-2,3-dimethylphenyl)borane.
What is the SMILES notation for tris(4-butyl-2,3-dimethylphenyl)borane?
The canonical SMILES for tris(4-butyl-2,3-dimethylphenyl)borane is CCCCc1ccc(B(c2ccc(CCCC)c(C)c2C)c2ccc(CCCC)c(C)c2C)c(C)c1C.
What is the InChIKey of tris(4-butyl-2,3-dimethylphenyl)borane?
The InChIKey is JOFZSQIYQKSZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51B/c1-10-13-16-31-19-22-34(28(7)25(31)4)37(35-23-20-32(17-14-11-2)26(5)29(35)8)36-24-21-33(18-15-12-3)27(6)30(36)9/h19-24H,10-18H2,1-9H3.
What are the key properties of tris(4-butyl-2,3-dimethylphenyl)borane?
tris(4-butyl-2,3-dimethylphenyl)borane has a molecular weight of 494.62 g/mol, XLogP of 8.08, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-butyl-2,3-dimethylphenyl)borane is sourced from PubChem (CID 158974695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).