bis(2-chlorophenyl)-methylborane;1-(2-phenylethyl)-5-(3-phenylpentyl)imidazole

C35H37BCl2N2 — CID 67927754

IUPACbis(2-chlorophenyl)-methylborane;1-(2-phenylethyl)-5-(3-phenylpentyl)imidazole
SMILESCB(c1ccccc1Cl)c1ccccc1Cl.CCC(CCc1cncn1CCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H26N2.C13H11BCl2/c1-2-20(21-11-7-4-8-12-21)13-14-22-17-23-18-24(22)16-15-19-9-5-3-6-10-19;1-14(10-6-2-4-8-12(10)15)11-7-3-5-9-13(11)16/h3-12,17-18,20H,2,13-16H2,1H3;2-9H,1H3
InChIKeyAEZKNTLEXLNGJE-UHFFFAOYSA-N
MW567.41 g/mol
LogP8.48
Rot. Bonds10

About bis(2-chlorophenyl)-methylborane;1-(2-phenylethyl)-5-(3-phenylpentyl)imidazole

bis(2-chlorophenyl)-methylborane;1-(2-phenylethyl)-5-(3-phenylpentyl)imidazole (PubChem CID 67927754) has the molecular formula C35H37BCl2N2 and a molecular weight of 567.41 g/mol. Its IUPAC name is bis(2-chlorophenyl)-methylborane;1-(2-phenylethyl)-5-(3-phenylpentyl)imidazole.

Molecular Properties

Compound Namebis(2-chlorophenyl)-methylborane;1-(2-phenylethyl)-5-(3-phenylpentyl)imidazole
PubChem CID67927754
Molecular FormulaC35H37BCl2N2
Molecular Weight567.41 g/mol
Exact Mass566.24
IUPAC Namebis(2-chlorophenyl)-methylborane;1-(2-phenylethyl)-5-(3-phenylpentyl)imidazole
SMILESCB(c1ccccc1Cl)c1ccccc1Cl.CCC(CCc1cncn1CCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H26N2.C13H11BCl2/c1-2-20(21-11-7-4-8-12-21)13-14-22-17-23-18-24(22)16-15-19-9-5-3-6-10-19;1-14(10-6-2-4-8-12(10)15)11-7-3-5-9-13(11)16/h3-12,17-18,20H,2,13-16H2,1H3;2-9H,1H3
InChIKeyAEZKNTLEXLNGJE-UHFFFAOYSA-N
XLogP8.48
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.41
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-chlorophenyl)-methylborane;1-(2-phenylethyl)-5-(3-phenylpentyl)imidazole?
The IUPAC name of bis(2-chlorophenyl)-methylborane;1-(2-phenylethyl)-5-(3-phenylpentyl)imidazole (CID 67927754) is bis(2-chlorophenyl)-methylborane;1-(2-phenylethyl)-5-(3-phenylpentyl)imidazole.
What is the SMILES notation for bis(2-chlorophenyl)-methylborane;1-(2-phenylethyl)-5-(3-phenylpentyl)imidazole?
The canonical SMILES for bis(2-chlorophenyl)-methylborane;1-(2-phenylethyl)-5-(3-phenylpentyl)imidazole is CB(c1ccccc1Cl)c1ccccc1Cl.CCC(CCc1cncn1CCc1ccccc1)c1ccccc1.
What is the InChIKey of bis(2-chlorophenyl)-methylborane;1-(2-phenylethyl)-5-(3-phenylpentyl)imidazole?
The InChIKey is AEZKNTLEXLNGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2.C13H11BCl2/c1-2-20(21-11-7-4-8-12-21)13-14-22-17-23-18-24(22)16-15-19-9-5-3-6-10-19;1-14(10-6-2-4-8-12(10)15)11-7-3-5-9-13(11)16/h3-12,17-18,20H,2,13-16H2,1H3;2-9H,1H3.
What are the key properties of bis(2-chlorophenyl)-methylborane;1-(2-phenylethyl)-5-(3-phenylpentyl)imidazole?
bis(2-chlorophenyl)-methylborane;1-(2-phenylethyl)-5-(3-phenylpentyl)imidazole has a molecular weight of 567.41 g/mol, XLogP of 8.48, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chlorophenyl)-methylborane;1-(2-phenylethyl)-5-(3-phenylpentyl)imidazole is sourced from PubChem (CID 67927754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).