1H-benzimidazole;1-(3-bromophenyl)benzimidazole;1,3-dibromobenzene

C26H19Br3N4 — CID 162220915

IUPAC1H-benzimidazole;1-(3-bromophenyl)benzimidazole;1,3-dibromobenzene
SMILESBrc1cccc(-n2cnc3ccccc32)c1.Brc1cccc(Br)c1.c1ccc2[nH]cnc2c1
InChIInChI=1S/C13H9BrN2.C7H6N2.C6H4Br2/c14-10-4-3-5-11(8-10)16-9-15-12-6-1-2-7-13(12)16;1-2-4-7-6(3-1)8-5-9-7;7-5-2-1-3-6(8)4-5/h1-9H;1-5H,(H,8,9);1-4H
InChIKeyZUCKZVMJTYAOER-UHFFFAOYSA-N
MW627.18 g/mol
LogP8.56
Rot. Bonds1

About 1H-benzimidazole;1-(3-bromophenyl)benzimidazole;1,3-dibromobenzene

1H-benzimidazole;1-(3-bromophenyl)benzimidazole;1,3-dibromobenzene (PubChem CID 162220915) has the molecular formula C26H19Br3N4 and a molecular weight of 627.18 g/mol. Its IUPAC name is 1H-benzimidazole;1-(3-bromophenyl)benzimidazole;1,3-dibromobenzene.

Molecular Properties

Compound Name1H-benzimidazole;1-(3-bromophenyl)benzimidazole;1,3-dibromobenzene
PubChem CID162220915
Molecular FormulaC26H19Br3N4
Molecular Weight627.18 g/mol
Exact Mass623.92
IUPAC Name1H-benzimidazole;1-(3-bromophenyl)benzimidazole;1,3-dibromobenzene
SMILESBrc1cccc(-n2cnc3ccccc32)c1.Brc1cccc(Br)c1.c1ccc2[nH]cnc2c1
InChIInChI=1S/C13H9BrN2.C7H6N2.C6H4Br2/c14-10-4-3-5-11(8-10)16-9-15-12-6-1-2-7-13(12)16;1-2-4-7-6(3-1)8-5-9-7;7-5-2-1-3-6(8)4-5/h1-9H;1-5H,(H,8,9);1-4H
InChIKeyZUCKZVMJTYAOER-UHFFFAOYSA-N
XLogP8.56
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.18
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3H-benzimidazol-5-yl)benzimidazole
CID 67657705
1H-benzimidazole;3-(benzimidazol-1-yl)aniline;3-iodoaniline
CID 159783352
[3-(benzimidazol-1-yl)phenyl]-diphenylphosphane
CID 89051577
CID 149192166
CID 149192166
[1-(3-bromophenyl)benzimidazol-5-yl]methanol
CID 54564593
bis(1H-benzimidazole);hydrate
CID 23293238
bis(1H-benzimidazole);hydrochloride
CID 163717509
disilver;1H-benzimidazole
CID 21437015
1H-benzimidazole;manganese
CID 158140840
1H-benzimidazole;zinc
CID 162235320
3-[3-(benzimidazol-1-yl)phenyl]propanoic acid
CID 82514384
acetylene;bis(1H-benzimidazole)
CID 143659644

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1-(3-bromophenyl)benzimidazole;1,3-dibromobenzene?
The IUPAC name of 1H-benzimidazole;1-(3-bromophenyl)benzimidazole;1,3-dibromobenzene (CID 162220915) is 1H-benzimidazole;1-(3-bromophenyl)benzimidazole;1,3-dibromobenzene.
What is the SMILES notation for 1H-benzimidazole;1-(3-bromophenyl)benzimidazole;1,3-dibromobenzene?
The canonical SMILES for 1H-benzimidazole;1-(3-bromophenyl)benzimidazole;1,3-dibromobenzene is Brc1cccc(-n2cnc3ccccc32)c1.Brc1cccc(Br)c1.c1ccc2[nH]cnc2c1.
What is the InChIKey of 1H-benzimidazole;1-(3-bromophenyl)benzimidazole;1,3-dibromobenzene?
The InChIKey is ZUCKZVMJTYAOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2.C7H6N2.C6H4Br2/c14-10-4-3-5-11(8-10)16-9-15-12-6-1-2-7-13(12)16;1-2-4-7-6(3-1)8-5-9-7;7-5-2-1-3-6(8)4-5/h1-9H;1-5H,(H,8,9);1-4H.
What are the key properties of 1H-benzimidazole;1-(3-bromophenyl)benzimidazole;1,3-dibromobenzene?
1H-benzimidazole;1-(3-bromophenyl)benzimidazole;1,3-dibromobenzene has a molecular weight of 627.18 g/mol, XLogP of 8.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1-(3-bromophenyl)benzimidazole;1,3-dibromobenzene is sourced from PubChem (CID 162220915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).