1-benzyl-5,6-dibromo-2-[(E)-2-phenylethenyl]benzimidazole

C22H16Br2N2 — CID 163479555

IUPAC1-benzyl-5,6-dibromo-2-[(E)-2-phenylethenyl]benzimidazole
SMILESBrc1cc2nc(/C=C/c3ccccc3)n(Cc3ccccc3)c2cc1Br
InChIInChI=1S/C22H16Br2N2/c23-18-13-20-21(14-19(18)24)26(15-17-9-5-2-6-10-17)22(25-20)12-11-16-7-3-1-4-8-16/h1-14H,15H2/b12-11+
InChIKeyCDIQTNNWSDKVTE-VAWYXSNFSA-N
MW468.19 g/mol
LogP6.78
Rot. Bonds4

About 1-benzyl-5,6-dibromo-2-[(E)-2-phenylethenyl]benzimidazole

1-benzyl-5,6-dibromo-2-[(E)-2-phenylethenyl]benzimidazole (PubChem CID 163479555) has the molecular formula C22H16Br2N2 and a molecular weight of 468.19 g/mol. Its IUPAC name is 1-benzyl-5,6-dibromo-2-[(E)-2-phenylethenyl]benzimidazole.

Molecular Properties

Compound Name1-benzyl-5,6-dibromo-2-[(E)-2-phenylethenyl]benzimidazole
PubChem CID163479555
Molecular FormulaC22H16Br2N2
Molecular Weight468.19 g/mol
Exact Mass465.97
IUPAC Name1-benzyl-5,6-dibromo-2-[(E)-2-phenylethenyl]benzimidazole
SMILESBrc1cc2nc(/C=C/c3ccccc3)n(Cc3ccccc3)c2cc1Br
InChIInChI=1S/C22H16Br2N2/c23-18-13-20-21(14-19(18)24)26(15-17-9-5-2-6-10-17)22(25-20)12-11-16-7-3-1-4-8-16/h1-14H,15H2/b12-11+
InChIKeyCDIQTNNWSDKVTE-VAWYXSNFSA-N
XLogP6.78
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.19
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5,6-dibromo-2-[(E)-2-phenylethenyl]benzimidazole?
The IUPAC name of 1-benzyl-5,6-dibromo-2-[(E)-2-phenylethenyl]benzimidazole (CID 163479555) is 1-benzyl-5,6-dibromo-2-[(E)-2-phenylethenyl]benzimidazole.
What is the SMILES notation for 1-benzyl-5,6-dibromo-2-[(E)-2-phenylethenyl]benzimidazole?
The canonical SMILES for 1-benzyl-5,6-dibromo-2-[(E)-2-phenylethenyl]benzimidazole is Brc1cc2nc(/C=C/c3ccccc3)n(Cc3ccccc3)c2cc1Br.
What is the InChIKey of 1-benzyl-5,6-dibromo-2-[(E)-2-phenylethenyl]benzimidazole?
The InChIKey is CDIQTNNWSDKVTE-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H16Br2N2/c23-18-13-20-21(14-19(18)24)26(15-17-9-5-2-6-10-17)22(25-20)12-11-16-7-3-1-4-8-16/h1-14H,15H2/b12-11+.
What are the key properties of 1-benzyl-5,6-dibromo-2-[(E)-2-phenylethenyl]benzimidazole?
1-benzyl-5,6-dibromo-2-[(E)-2-phenylethenyl]benzimidazole has a molecular weight of 468.19 g/mol, XLogP of 6.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5,6-dibromo-2-[(E)-2-phenylethenyl]benzimidazole is sourced from PubChem (CID 163479555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).