tris(2,3,5-trichloro-6-methoxyphenyl)borane

C21H12BCl9O3 — CID 87743306

IUPACtris(2,3,5-trichloro-6-methoxyphenyl)borane
SMILESCOc1c(Cl)cc(Cl)c(Cl)c1B(c1c(Cl)c(Cl)cc(Cl)c1OC)c1c(Cl)c(Cl)cc(Cl)c1OC
InChIInChI=1S/C21H12BCl9O3/c1-32-19-10(26)4-7(23)16(29)13(19)22(14-17(30)8(24)5-11(27)20(14)33-2)15-18(31)9(25)6-12(28)21(15)34-3/h4-6H,1-3H3
InChIKeyJNMORCDQXRXIQB-UHFFFAOYSA-N
MW642.21 g/mol
LogP8.11
Rot. Bonds6

About tris(2,3,5-trichloro-6-methoxyphenyl)borane

tris(2,3,5-trichloro-6-methoxyphenyl)borane (PubChem CID 87743306) has the molecular formula C21H12BCl9O3 and a molecular weight of 642.21 g/mol. Its IUPAC name is tris(2,3,5-trichloro-6-methoxyphenyl)borane.

Molecular Properties

Compound Nametris(2,3,5-trichloro-6-methoxyphenyl)borane
PubChem CID87743306
Molecular FormulaC21H12BCl9O3
Molecular Weight642.21 g/mol
Exact Mass637.81
IUPAC Nametris(2,3,5-trichloro-6-methoxyphenyl)borane
SMILESCOc1c(Cl)cc(Cl)c(Cl)c1B(c1c(Cl)c(Cl)cc(Cl)c1OC)c1c(Cl)c(Cl)cc(Cl)c1OC
InChIInChI=1S/C21H12BCl9O3/c1-32-19-10(26)4-7(23)16(29)13(19)22(14-17(30)8(24)5-11(27)20(14)33-2)15-18(31)9(25)6-12(28)21(15)34-3/h4-6H,1-3H3
InChIKeyJNMORCDQXRXIQB-UHFFFAOYSA-N
XLogP8.11
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.21
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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(2,3,5-trichloro-6-methoxyphenyl)borane?
The IUPAC name of tris(2,3,5-trichloro-6-methoxyphenyl)borane (CID 87743306) is tris(2,3,5-trichloro-6-methoxyphenyl)borane.
What is the SMILES notation for tris(2,3,5-trichloro-6-methoxyphenyl)borane?
The canonical SMILES for tris(2,3,5-trichloro-6-methoxyphenyl)borane is COc1c(Cl)cc(Cl)c(Cl)c1B(c1c(Cl)c(Cl)cc(Cl)c1OC)c1c(Cl)c(Cl)cc(Cl)c1OC.
What is the InChIKey of tris(2,3,5-trichloro-6-methoxyphenyl)borane?
The InChIKey is JNMORCDQXRXIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BCl9O3/c1-32-19-10(26)4-7(23)16(29)13(19)22(14-17(30)8(24)5-11(27)20(14)33-2)15-18(31)9(25)6-12(28)21(15)34-3/h4-6H,1-3H3.
What are the key properties of tris(2,3,5-trichloro-6-methoxyphenyl)borane?
tris(2,3,5-trichloro-6-methoxyphenyl)borane has a molecular weight of 642.21 g/mol, XLogP of 8.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3,5-trichloro-6-methoxyphenyl)borane is sourced from PubChem (CID 87743306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).