2-[(4-bromophenyl)methyl]-1H-imidazole;hex-3-enyl-bis(2-methylphenyl)borane

C30H34BBrN2 — CID 67927571

IUPAC2-[(4-bromophenyl)methyl]-1H-imidazole;hex-3-enyl-bis(2-methylphenyl)borane
SMILESBrc1ccc(Cc2ncc[nH]2)cc1.CCC=CCCB(c1ccccc1C)c1ccccc1C
InChIInChI=1S/C20H25B.C10H9BrN2/c1-4-5-6-11-16-21(19-14-9-7-12-17(19)2)20-15-10-8-13-18(20)3;11-9-3-1-8(2-4-9)7-10-12-5-6-13-10/h5-10,12-15H,4,11,16H2,1-3H3;1-6H,7H2,(H,12,13)
InChIKeyZXFALGSMRSIQHZ-UHFFFAOYSA-N
MW513.33 g/mol
LogP7.03
Rot. Bonds8

About 2-[(4-bromophenyl)methyl]-1H-imidazole;hex-3-enyl-bis(2-methylphenyl)borane

2-[(4-bromophenyl)methyl]-1H-imidazole;hex-3-enyl-bis(2-methylphenyl)borane (PubChem CID 67927571) has the molecular formula C30H34BBrN2 and a molecular weight of 513.33 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-1H-imidazole;hex-3-enyl-bis(2-methylphenyl)borane.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-1H-imidazole;hex-3-enyl-bis(2-methylphenyl)borane
PubChem CID67927571
Molecular FormulaC30H34BBrN2
Molecular Weight513.33 g/mol
Exact Mass512.20
IUPAC Name2-[(4-bromophenyl)methyl]-1H-imidazole;hex-3-enyl-bis(2-methylphenyl)borane
SMILESBrc1ccc(Cc2ncc[nH]2)cc1.CCC=CCCB(c1ccccc1C)c1ccccc1C
InChIInChI=1S/C20H25B.C10H9BrN2/c1-4-5-6-11-16-21(19-14-9-7-12-17(19)2)20-15-10-8-13-18(20)3;11-9-3-1-8(2-4-9)7-10-12-5-6-13-10/h5-10,12-15H,4,11,16H2,1-3H3;1-6H,7H2,(H,12,13)
InChIKeyZXFALGSMRSIQHZ-UHFFFAOYSA-N
XLogP7.03
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.33
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-1H-imidazole;hex-3-enyl-bis(2-methylphenyl)borane?
The IUPAC name of 2-[(4-bromophenyl)methyl]-1H-imidazole;hex-3-enyl-bis(2-methylphenyl)borane (CID 67927571) is 2-[(4-bromophenyl)methyl]-1H-imidazole;hex-3-enyl-bis(2-methylphenyl)borane.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-1H-imidazole;hex-3-enyl-bis(2-methylphenyl)borane?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-1H-imidazole;hex-3-enyl-bis(2-methylphenyl)borane is Brc1ccc(Cc2ncc[nH]2)cc1.CCC=CCCB(c1ccccc1C)c1ccccc1C.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-1H-imidazole;hex-3-enyl-bis(2-methylphenyl)borane?
The InChIKey is ZXFALGSMRSIQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25B.C10H9BrN2/c1-4-5-6-11-16-21(19-14-9-7-12-17(19)2)20-15-10-8-13-18(20)3;11-9-3-1-8(2-4-9)7-10-12-5-6-13-10/h5-10,12-15H,4,11,16H2,1-3H3;1-6H,7H2,(H,12,13).
What are the key properties of 2-[(4-bromophenyl)methyl]-1H-imidazole;hex-3-enyl-bis(2-methylphenyl)borane?
2-[(4-bromophenyl)methyl]-1H-imidazole;hex-3-enyl-bis(2-methylphenyl)borane has a molecular weight of 513.33 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-1H-imidazole;hex-3-enyl-bis(2-methylphenyl)borane is sourced from PubChem (CID 67927571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).