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

C24H18BCl9O3 — CID 87743788

IUPACtris(2,3,6-trichloro-5-ethoxyphenyl)borane
SMILESCCOc1cc(Cl)c(Cl)c(B(c2c(Cl)c(Cl)cc(OCC)c2Cl)c2c(Cl)c(Cl)cc(OCC)c2Cl)c1Cl
InChIInChI=1S/C24H18BCl9O3/c1-4-35-13-7-10(26)19(29)16(22(13)32)25(17-20(30)11(27)8-14(23(17)33)36-5-2)18-21(31)12(28)9-15(24(18)34)37-6-3/h7-9H,4-6H2,1-3H3
InChIKeyNABAIHWKBOENNE-UHFFFAOYSA-N
MW684.29 g/mol
LogP9.28
Rot. Bonds9

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

tris(2,3,6-trichloro-5-ethoxyphenyl)borane (PubChem CID 87743788) has the molecular formula C24H18BCl9O3 and a molecular weight of 684.29 g/mol. Its IUPAC name is tris(2,3,6-trichloro-5-ethoxyphenyl)borane.

Molecular Properties

Compound Nametris(2,3,6-trichloro-5-ethoxyphenyl)borane
PubChem CID87743788
Molecular FormulaC24H18BCl9O3
Molecular Weight684.29 g/mol
Exact Mass679.85
IUPAC Nametris(2,3,6-trichloro-5-ethoxyphenyl)borane
SMILESCCOc1cc(Cl)c(Cl)c(B(c2c(Cl)c(Cl)cc(OCC)c2Cl)c2c(Cl)c(Cl)cc(OCC)c2Cl)c1Cl
InChIInChI=1S/C24H18BCl9O3/c1-4-35-13-7-10(26)19(29)16(22(13)32)25(17-20(30)11(27)8-14(23(17)33)36-5-2)18-21(31)12(28)9-15(24(18)34)37-6-3/h7-9H,4-6H2,1-3H3
InChIKeyNABAIHWKBOENNE-UHFFFAOYSA-N
XLogP9.28
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.29
LogP ≤ 59.28
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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Related Compounds

2,4-dichloro-1,5-diethoxy-3-methylbenzene
CID 90436867
(2,6-dichloro-3-ethoxyphenyl)boronic acid
CID 171367474
1,4-dichloro-2-ethoxy-5-methylbenzene
CID 18335146
4,5-dichloro-2-ethoxy-N-methylaniline
CID 82553897
2-chloro-3-ethoxy-5-fluorobenzaldehyde
CID 171005753
3-chloro-6-ethoxy-2,4-dimethylaniline
CID 82053344
1,2,3,4-tetrachloro-5-heptoxybenzene
CID 101293567
1-(3-bromoprop-1-enyl)-2,5-dichloro-4-ethoxybenzene
CID 175490364
3-(2-chloro-4,5-diethoxyphenyl)-2-methylpropane-1-thiol
CID 83943689
2-chloro-4,5-diethoxybenzamide
CID 82268164
1-(4-chloro-2,5-diethoxyphenyl)propan-1-ol
CID 82268035
5-chloro-2-ethoxybenzenethiol
CID 91656523

Frequently Asked Questions

What is the IUPAC name of tris(2,3,6-trichloro-5-ethoxyphenyl)borane?
The IUPAC name of tris(2,3,6-trichloro-5-ethoxyphenyl)borane (CID 87743788) is tris(2,3,6-trichloro-5-ethoxyphenyl)borane.
What is the SMILES notation for tris(2,3,6-trichloro-5-ethoxyphenyl)borane?
The canonical SMILES for tris(2,3,6-trichloro-5-ethoxyphenyl)borane is CCOc1cc(Cl)c(Cl)c(B(c2c(Cl)c(Cl)cc(OCC)c2Cl)c2c(Cl)c(Cl)cc(OCC)c2Cl)c1Cl.
What is the InChIKey of tris(2,3,6-trichloro-5-ethoxyphenyl)borane?
The InChIKey is NABAIHWKBOENNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BCl9O3/c1-4-35-13-7-10(26)19(29)16(22(13)32)25(17-20(30)11(27)8-14(23(17)33)36-5-2)18-21(31)12(28)9-15(24(18)34)37-6-3/h7-9H,4-6H2,1-3H3.
What are the key properties of tris(2,3,6-trichloro-5-ethoxyphenyl)borane?
tris(2,3,6-trichloro-5-ethoxyphenyl)borane has a molecular weight of 684.29 g/mol, XLogP of 9.28, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3,6-trichloro-5-ethoxyphenyl)borane is sourced from PubChem (CID 87743788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).