tris(2,3,4,6-tetrachloro-5-ethylphenyl)borane

C24H15BCl12 — CID 87744128

IUPACtris(2,3,4,6-tetrachloro-5-ethylphenyl)borane
SMILESCCc1c(Cl)c(Cl)c(Cl)c(B(c2c(Cl)c(Cl)c(Cl)c(CC)c2Cl)c2c(Cl)c(Cl)c(Cl)c(CC)c2Cl)c1Cl
InChIInChI=1S/C24H15BCl12/c1-4-7-13(26)10(19(32)22(35)16(7)29)25(11-14(27)8(5-2)17(30)23(36)20(11)33)12-15(28)9(6-3)18(31)24(37)21(12)34/h4-6H2,1-3H3
InChIKeyDQDGXWUABNSBIM-UHFFFAOYSA-N
MW739.63 g/mol
LogP11.73
Rot. Bonds6

About tris(2,3,4,6-tetrachloro-5-ethylphenyl)borane

tris(2,3,4,6-tetrachloro-5-ethylphenyl)borane (PubChem CID 87744128) has the molecular formula C24H15BCl12 and a molecular weight of 739.63 g/mol. Its IUPAC name is tris(2,3,4,6-tetrachloro-5-ethylphenyl)borane.

Molecular Properties

Compound Nametris(2,3,4,6-tetrachloro-5-ethylphenyl)borane
PubChem CID87744128
Molecular FormulaC24H15BCl12
Molecular Weight739.63 g/mol
Exact Mass733.75
IUPAC Nametris(2,3,4,6-tetrachloro-5-ethylphenyl)borane
SMILESCCc1c(Cl)c(Cl)c(Cl)c(B(c2c(Cl)c(Cl)c(Cl)c(CC)c2Cl)c2c(Cl)c(Cl)c(Cl)c(CC)c2Cl)c1Cl
InChIInChI=1S/C24H15BCl12/c1-4-7-13(26)10(19(32)22(35)16(7)29)25(11-14(27)8(5-2)17(30)23(36)20(11)33)12-15(28)9(6-3)18(31)24(37)21(12)34/h4-6H2,1-3H3
InChIKeyDQDGXWUABNSBIM-UHFFFAOYSA-N
XLogP11.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.63
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(2,3,4,6-tetrachloro-5-ethylphenyl)borane?
The IUPAC name of tris(2,3,4,6-tetrachloro-5-ethylphenyl)borane (CID 87744128) is tris(2,3,4,6-tetrachloro-5-ethylphenyl)borane.
What is the SMILES notation for tris(2,3,4,6-tetrachloro-5-ethylphenyl)borane?
The canonical SMILES for tris(2,3,4,6-tetrachloro-5-ethylphenyl)borane is CCc1c(Cl)c(Cl)c(Cl)c(B(c2c(Cl)c(Cl)c(Cl)c(CC)c2Cl)c2c(Cl)c(Cl)c(Cl)c(CC)c2Cl)c1Cl.
What is the InChIKey of tris(2,3,4,6-tetrachloro-5-ethylphenyl)borane?
The InChIKey is DQDGXWUABNSBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BCl12/c1-4-7-13(26)10(19(32)22(35)16(7)29)25(11-14(27)8(5-2)17(30)23(36)20(11)33)12-15(28)9(6-3)18(31)24(37)21(12)34/h4-6H2,1-3H3.
What are the key properties of tris(2,3,4,6-tetrachloro-5-ethylphenyl)borane?
tris(2,3,4,6-tetrachloro-5-ethylphenyl)borane has a molecular weight of 739.63 g/mol, XLogP of 11.73, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3,4,6-tetrachloro-5-ethylphenyl)borane is sourced from PubChem (CID 87744128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).