tris(2,6-dichloro-3-methoxyphenyl)borane

C21H15BCl6O3 — CID 87742290

IUPACtris(2,6-dichloro-3-methoxyphenyl)borane
SMILESCOc1ccc(Cl)c(B(c2c(Cl)ccc(OC)c2Cl)c2c(Cl)ccc(OC)c2Cl)c1Cl
InChIInChI=1S/C21H15BCl6O3/c1-29-13-7-4-10(23)16(19(13)26)22(17-11(24)5-8-14(30-2)20(17)27)18-12(25)6-9-15(31-3)21(18)28/h4-9H,1-3H3
InChIKeyHQSYKMWXEVCHTD-UHFFFAOYSA-N
MW538.88 g/mol
LogP6.15
Rot. Bonds6

About tris(2,6-dichloro-3-methoxyphenyl)borane

tris(2,6-dichloro-3-methoxyphenyl)borane (PubChem CID 87742290) has the molecular formula C21H15BCl6O3 and a molecular weight of 538.88 g/mol. Its IUPAC name is tris(2,6-dichloro-3-methoxyphenyl)borane.

Molecular Properties

Compound Nametris(2,6-dichloro-3-methoxyphenyl)borane
PubChem CID87742290
Molecular FormulaC21H15BCl6O3
Molecular Weight538.88 g/mol
Exact Mass535.92
IUPAC Nametris(2,6-dichloro-3-methoxyphenyl)borane
SMILESCOc1ccc(Cl)c(B(c2c(Cl)ccc(OC)c2Cl)c2c(Cl)ccc(OC)c2Cl)c1Cl
InChIInChI=1S/C21H15BCl6O3/c1-29-13-7-4-10(23)16(19(13)26)22(17-11(24)5-8-14(30-2)20(17)27)18-12(25)6-9-15(31-3)21(18)28/h4-9H,1-3H3
InChIKeyHQSYKMWXEVCHTD-UHFFFAOYSA-N
XLogP6.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.88
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dichloro-3-methoxyphenyl)boronic acid
CID 57497288
1,2-dichloro-4-(2,3-dichloro-4-methoxyphenyl)-3-methoxybenzene
CID 54485127
methyl 2,6-dichloro-3-methoxybenzoate
CID 72942143
1,3-dichloro-4-methoxy-2-nitrobenzene
CID 20513886
(2,6-dichloro-3-methoxyphenyl) acetate
CID 57203396
(2,3-dichloro-6-methoxyphenyl)methanol
CID 130133361
3-chloro-4-methoxybenzene-1,2-diamine
CID 122129593
1-chloro-4-methoxynaphthalene
CID 606038
1-chloro-4-(4-chloro-3-methoxyphenyl)-2-methoxybenzene
CID 800758
(6-chloro-3-methoxy-2-methylphenyl)hydrazine
CID 176780668
3-chloro-4-methoxy-2-nitrobenzaldehyde
CID 77231457
tris(2,3,5-trichloro-6-methoxyphenyl)borane
CID 87743306

Frequently Asked Questions

What is the IUPAC name of tris(2,6-dichloro-3-methoxyphenyl)borane?
The IUPAC name of tris(2,6-dichloro-3-methoxyphenyl)borane (CID 87742290) is tris(2,6-dichloro-3-methoxyphenyl)borane.
What is the SMILES notation for tris(2,6-dichloro-3-methoxyphenyl)borane?
The canonical SMILES for tris(2,6-dichloro-3-methoxyphenyl)borane is COc1ccc(Cl)c(B(c2c(Cl)ccc(OC)c2Cl)c2c(Cl)ccc(OC)c2Cl)c1Cl.
What is the InChIKey of tris(2,6-dichloro-3-methoxyphenyl)borane?
The InChIKey is HQSYKMWXEVCHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BCl6O3/c1-29-13-7-4-10(23)16(19(13)26)22(17-11(24)5-8-14(30-2)20(17)27)18-12(25)6-9-15(31-3)21(18)28/h4-9H,1-3H3.
What are the key properties of tris(2,6-dichloro-3-methoxyphenyl)borane?
tris(2,6-dichloro-3-methoxyphenyl)borane has a molecular weight of 538.88 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,6-dichloro-3-methoxyphenyl)borane is sourced from PubChem (CID 87742290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).