tris(2,3,6-trichloro-4-methylphenyl)borane

C21H12BCl9 — CID 87743041

IUPACtris(2,3,6-trichloro-4-methylphenyl)borane
SMILESCc1cc(Cl)c(B(c2c(Cl)cc(C)c(Cl)c2Cl)c2c(Cl)cc(C)c(Cl)c2Cl)c(Cl)c1Cl
InChIInChI=1S/C21H12BCl9/c1-7-4-10(23)13(19(29)16(7)26)22(14-11(24)5-8(2)17(27)20(14)30)15-12(25)6-9(3)18(28)21(15)31/h4-6H,1-3H3
InChIKeyGBIBHDZTAKAXPI-UHFFFAOYSA-N
MW594.22 g/mol
LogP9.01
Rot. Bonds3

About tris(2,3,6-trichloro-4-methylphenyl)borane

tris(2,3,6-trichloro-4-methylphenyl)borane (PubChem CID 87743041) has the molecular formula C21H12BCl9 and a molecular weight of 594.22 g/mol. Its IUPAC name is tris(2,3,6-trichloro-4-methylphenyl)borane.

Molecular Properties

Compound Nametris(2,3,6-trichloro-4-methylphenyl)borane
PubChem CID87743041
Molecular FormulaC21H12BCl9
Molecular Weight594.22 g/mol
Exact Mass589.82
IUPAC Nametris(2,3,6-trichloro-4-methylphenyl)borane
SMILESCc1cc(Cl)c(B(c2c(Cl)cc(C)c(Cl)c2Cl)c2c(Cl)cc(C)c(Cl)c2Cl)c(Cl)c1Cl
InChIInChI=1S/C21H12BCl9/c1-7-4-10(23)13(19(29)16(7)26)22(14-11(24)5-8(2)17(27)20(14)30)15-12(25)6-9(3)18(28)21(15)31/h4-6H,1-3H3
InChIKeyGBIBHDZTAKAXPI-UHFFFAOYSA-N
XLogP9.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.22
LogP ≤ 59.01
H-Bond Donors ≤ 50
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 tris(2,3,6-trichloro-4-methylphenyl)borane?
The IUPAC name of tris(2,3,6-trichloro-4-methylphenyl)borane (CID 87743041) is tris(2,3,6-trichloro-4-methylphenyl)borane.
What is the SMILES notation for tris(2,3,6-trichloro-4-methylphenyl)borane?
The canonical SMILES for tris(2,3,6-trichloro-4-methylphenyl)borane is Cc1cc(Cl)c(B(c2c(Cl)cc(C)c(Cl)c2Cl)c2c(Cl)cc(C)c(Cl)c2Cl)c(Cl)c1Cl.
What is the InChIKey of tris(2,3,6-trichloro-4-methylphenyl)borane?
The InChIKey is GBIBHDZTAKAXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BCl9/c1-7-4-10(23)13(19(29)16(7)26)22(14-11(24)5-8(2)17(27)20(14)30)15-12(25)6-9(3)18(28)21(15)31/h4-6H,1-3H3.
What are the key properties of tris(2,3,6-trichloro-4-methylphenyl)borane?
tris(2,3,6-trichloro-4-methylphenyl)borane has a molecular weight of 594.22 g/mol, XLogP of 9.01, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3,6-trichloro-4-methylphenyl)borane is sourced from PubChem (CID 87743041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).