[(E)-3-ethyl-6-iodohex-1-enyl]-bis(2,4,6-trimethylphenyl)borane

C26H36BI — CID 15140596

IUPAC[(E)-3-ethyl-6-iodohex-1-enyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCCC(/C=C/B(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C)CCCI
InChIInChI=1S/C26H36BI/c1-8-24(10-9-13-28)11-12-27(25-20(4)14-18(2)15-21(25)5)26-22(6)16-19(3)17-23(26)7/h11-12,14-17,24H,8-10,13H2,1-7H3/b12-11+
InChIKeyDQZWXDWBARHYLS-VAWYXSNFSA-N
MW486.29 g/mol
LogP6.48
Rot. Bonds8

About [(E)-3-ethyl-6-iodohex-1-enyl]-bis(2,4,6-trimethylphenyl)borane

[(E)-3-ethyl-6-iodohex-1-enyl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 15140596) has the molecular formula C26H36BI and a molecular weight of 486.29 g/mol. Its IUPAC name is [(E)-3-ethyl-6-iodohex-1-enyl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[(E)-3-ethyl-6-iodohex-1-enyl]-bis(2,4,6-trimethylphenyl)borane
PubChem CID15140596
Molecular FormulaC26H36BI
Molecular Weight486.29 g/mol
Exact Mass486.20
IUPAC Name[(E)-3-ethyl-6-iodohex-1-enyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCCC(/C=C/B(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C)CCCI
InChIInChI=1S/C26H36BI/c1-8-24(10-9-13-28)11-12-27(25-20(4)14-18(2)15-21(25)5)26-22(6)16-19(3)17-23(26)7/h11-12,14-17,24H,8-10,13H2,1-7H3/b12-11+
InChIKeyDQZWXDWBARHYLS-VAWYXSNFSA-N
XLogP6.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.29
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-ethyl-6-iodohex-1-enyl]-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of [(E)-3-ethyl-6-iodohex-1-enyl]-bis(2,4,6-trimethylphenyl)borane (CID 15140596) is [(E)-3-ethyl-6-iodohex-1-enyl]-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [(E)-3-ethyl-6-iodohex-1-enyl]-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [(E)-3-ethyl-6-iodohex-1-enyl]-bis(2,4,6-trimethylphenyl)borane is CCC(/C=C/B(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C)CCCI.
What is the InChIKey of [(E)-3-ethyl-6-iodohex-1-enyl]-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is DQZWXDWBARHYLS-VAWYXSNFSA-N. The full InChI is InChI=1S/C26H36BI/c1-8-24(10-9-13-28)11-12-27(25-20(4)14-18(2)15-21(25)5)26-22(6)16-19(3)17-23(26)7/h11-12,14-17,24H,8-10,13H2,1-7H3/b12-11+.
What are the key properties of [(E)-3-ethyl-6-iodohex-1-enyl]-bis(2,4,6-trimethylphenyl)borane?
[(E)-3-ethyl-6-iodohex-1-enyl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 486.29 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-ethyl-6-iodohex-1-enyl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 15140596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).