chlorobenzene;tris(4-chlorophenyl)borane

C24H17BCl4 — CID 144895976

IUPACchlorobenzene;tris(4-chlorophenyl)borane
SMILESClc1ccc(B(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.Clc1ccccc1
InChIInChI=1S/C18H12BCl3.C6H5Cl/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;7-6-4-2-1-3-5-6/h1-12H;1-5H
InChIKeyTYXYFVFHDHXLDN-UHFFFAOYSA-N
MW458.02 g/mol
LogP6.50
Rot. Bonds3

About chlorobenzene;tris(4-chlorophenyl)borane

chlorobenzene;tris(4-chlorophenyl)borane (PubChem CID 144895976) has the molecular formula C24H17BCl4 and a molecular weight of 458.02 g/mol. Its IUPAC name is chlorobenzene;tris(4-chlorophenyl)borane.

Molecular Properties

Compound Namechlorobenzene;tris(4-chlorophenyl)borane
PubChem CID144895976
Molecular FormulaC24H17BCl4
Molecular Weight458.02 g/mol
Exact Mass456.02
IUPAC Namechlorobenzene;tris(4-chlorophenyl)borane
SMILESClc1ccc(B(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.Clc1ccccc1
InChIInChI=1S/C18H12BCl3.C6H5Cl/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;7-6-4-2-1-3-5-6/h1-12H;1-5H
InChIKeyTYXYFVFHDHXLDN-UHFFFAOYSA-N
XLogP6.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.02
LogP ≤ 56.50
H-Bond Donors ≤ 50
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 chlorobenzene;tris(4-chlorophenyl)borane?
The IUPAC name of chlorobenzene;tris(4-chlorophenyl)borane (CID 144895976) is chlorobenzene;tris(4-chlorophenyl)borane.
What is the SMILES notation for chlorobenzene;tris(4-chlorophenyl)borane?
The canonical SMILES for chlorobenzene;tris(4-chlorophenyl)borane is Clc1ccc(B(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.Clc1ccccc1.
What is the InChIKey of chlorobenzene;tris(4-chlorophenyl)borane?
The InChIKey is TYXYFVFHDHXLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BCl3.C6H5Cl/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;7-6-4-2-1-3-5-6/h1-12H;1-5H.
What are the key properties of chlorobenzene;tris(4-chlorophenyl)borane?
chlorobenzene;tris(4-chlorophenyl)borane has a molecular weight of 458.02 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;tris(4-chlorophenyl)borane is sourced from PubChem (CID 144895976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).