bis(2-chlorophenyl)-prop-1-en-2-ylborane;5-methyl-1-octylimidazole

C27H35BCl2N2 — CID 67927772

IUPACbis(2-chlorophenyl)-prop-1-en-2-ylborane;5-methyl-1-octylimidazole
SMILESC=C(C)B(c1ccccc1Cl)c1ccccc1Cl.CCCCCCCCn1cncc1C
InChIInChI=1S/C15H13BCl2.C12H22N2/c1-11(2)16(12-7-3-5-9-14(12)17)13-8-4-6-10-15(13)18;1-3-4-5-6-7-8-9-14-11-13-10-12(14)2/h3-10H,1H2,2H3;10-11H,3-9H2,1-2H3
InChIKeyODXNQLVSXFGNET-UHFFFAOYSA-N
MW469.31 g/mol
LogP7.27
Rot. Bonds10

About bis(2-chlorophenyl)-prop-1-en-2-ylborane;5-methyl-1-octylimidazole

bis(2-chlorophenyl)-prop-1-en-2-ylborane;5-methyl-1-octylimidazole (PubChem CID 67927772) has the molecular formula C27H35BCl2N2 and a molecular weight of 469.31 g/mol. Its IUPAC name is bis(2-chlorophenyl)-prop-1-en-2-ylborane;5-methyl-1-octylimidazole.

Molecular Properties

Compound Namebis(2-chlorophenyl)-prop-1-en-2-ylborane;5-methyl-1-octylimidazole
PubChem CID67927772
Molecular FormulaC27H35BCl2N2
Molecular Weight469.31 g/mol
Exact Mass468.23
IUPAC Namebis(2-chlorophenyl)-prop-1-en-2-ylborane;5-methyl-1-octylimidazole
SMILESC=C(C)B(c1ccccc1Cl)c1ccccc1Cl.CCCCCCCCn1cncc1C
InChIInChI=1S/C15H13BCl2.C12H22N2/c1-11(2)16(12-7-3-5-9-14(12)17)13-8-4-6-10-15(13)18;1-3-4-5-6-7-8-9-14-11-13-10-12(14)2/h3-10H,1H2,2H3;10-11H,3-9H2,1-2H3
InChIKeyODXNQLVSXFGNET-UHFFFAOYSA-N
XLogP7.27
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.31
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-chlorophenyl)-prop-1-en-2-ylborane;5-methyl-1-octylimidazole?
The IUPAC name of bis(2-chlorophenyl)-prop-1-en-2-ylborane;5-methyl-1-octylimidazole (CID 67927772) is bis(2-chlorophenyl)-prop-1-en-2-ylborane;5-methyl-1-octylimidazole.
What is the SMILES notation for bis(2-chlorophenyl)-prop-1-en-2-ylborane;5-methyl-1-octylimidazole?
The canonical SMILES for bis(2-chlorophenyl)-prop-1-en-2-ylborane;5-methyl-1-octylimidazole is C=C(C)B(c1ccccc1Cl)c1ccccc1Cl.CCCCCCCCn1cncc1C.
What is the InChIKey of bis(2-chlorophenyl)-prop-1-en-2-ylborane;5-methyl-1-octylimidazole?
The InChIKey is ODXNQLVSXFGNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BCl2.C12H22N2/c1-11(2)16(12-7-3-5-9-14(12)17)13-8-4-6-10-15(13)18;1-3-4-5-6-7-8-9-14-11-13-10-12(14)2/h3-10H,1H2,2H3;10-11H,3-9H2,1-2H3.
What are the key properties of bis(2-chlorophenyl)-prop-1-en-2-ylborane;5-methyl-1-octylimidazole?
bis(2-chlorophenyl)-prop-1-en-2-ylborane;5-methyl-1-octylimidazole has a molecular weight of 469.31 g/mol, XLogP of 7.27, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chlorophenyl)-prop-1-en-2-ylborane;5-methyl-1-octylimidazole is sourced from PubChem (CID 67927772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).