2-[6-bromo-1-[(5-bromo-3-methyl-2-pyridin-2-ylbenzimidazol-1-ium-1-yl)methyl]benzimidazol-2-yl]-N-[[6-bromo-2-(3-fluorophenyl)benzimidazol-1-yl]methyl]benzonitrilium

C42H28Br3FN8+2 — CID 169245085

IUPAC2-[6-bromo-1-[(5-bromo-3-methyl-2-pyridin-2-ylbenzimidazol-1-ium-1-yl)methyl]benzimidazol-2-yl]-N-[[6-bromo-2-(3-fluorophenyl)benzimidazol-1-yl]methyl]benzonitrilium
SMILESCn1c(-c2ccccn2)[n+](Cn2c(-c3ccccc3C#[N+]Cn3c(-c4cccc(F)c4)nc4ccc(Br)cc43)nc3ccc(Br)cc32)c2ccc(Br)cc21
InChIInChI=1S/C42H28Br3FN8/c1-51-39-22-30(45)14-17-36(39)54(42(51)35-11-4-5-18-48-35)25-53-38-21-29(44)13-16-34(38)50-41(53)32-10-3-2-7-27(32)23-47-24-52-37-20-28(43)12-15-33(37)49-40(52)26-8-6-9-31(46)19-26/h2-22H,24-25H2,1H3/q+2
InChIKeyOZALEEPDRNQPCK-UHFFFAOYSA-N
MW903.45 g/mol
LogP10.83
Rot. Bonds6

About 2-[6-bromo-1-[(5-bromo-3-methyl-2-pyridin-2-ylbenzimidazol-1-ium-1-yl)methyl]benzimidazol-2-yl]-N-[[6-bromo-2-(3-fluorophenyl)benzimidazol-1-yl]methyl]benzonitrilium

2-[6-bromo-1-[(5-bromo-3-methyl-2-pyridin-2-ylbenzimidazol-1-ium-1-yl)methyl]benzimidazol-2-yl]-N-[[6-bromo-2-(3-fluorophenyl)benzimidazol-1-yl]methyl]benzonitrilium (PubChem CID 169245085) has the molecular formula C42H28Br3FN8+2 and a molecular weight of 903.45 g/mol. Its IUPAC name is 2-[6-bromo-1-[(5-bromo-3-methyl-2-pyridin-2-ylbenzimidazol-1-ium-1-yl)methyl]benzimidazol-2-yl]-N-[[6-bromo-2-(3-fluorophenyl)benzimidazol-1-yl]methyl]benzonitrilium.

Molecular Properties

Compound Name2-[6-bromo-1-[(5-bromo-3-methyl-2-pyridin-2-ylbenzimidazol-1-ium-1-yl)methyl]benzimidazol-2-yl]-N-[[6-bromo-2-(3-fluorophenyl)benzimidazol-1-yl]methyl]benzonitrilium
PubChem CID169245085
Molecular FormulaC42H28Br3FN8+2
Molecular Weight903.45 g/mol
Exact Mass900.00
IUPAC Name2-[6-bromo-1-[(5-bromo-3-methyl-2-pyridin-2-ylbenzimidazol-1-ium-1-yl)methyl]benzimidazol-2-yl]-N-[[6-bromo-2-(3-fluorophenyl)benzimidazol-1-yl]methyl]benzonitrilium
SMILESCn1c(-c2ccccn2)[n+](Cn2c(-c3ccccc3C#[N+]Cn3c(-c4cccc(F)c4)nc4ccc(Br)cc43)nc3ccc(Br)cc32)c2ccc(Br)cc21
InChIInChI=1S/C42H28Br3FN8/c1-51-39-22-30(45)14-17-36(39)54(42(51)35-11-4-5-18-48-35)25-53-38-21-29(44)13-16-34(38)50-41(53)32-10-3-2-7-27(32)23-47-24-52-37-20-28(43)12-15-33(37)49-40(52)26-8-6-9-31(46)19-26/h2-22H,24-25H2,1H3/q+2
InChIKeyOZALEEPDRNQPCK-UHFFFAOYSA-N
XLogP10.83
TPSA61.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.45
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-1-[(5-bromo-3-methyl-2-pyridin-2-ylbenzimidazol-1-ium-1-yl)methyl]benzimidazol-2-yl]-N-[[6-bromo-2-(3-fluorophenyl)benzimidazol-1-yl]methyl]benzonitrilium?
The IUPAC name of 2-[6-bromo-1-[(5-bromo-3-methyl-2-pyridin-2-ylbenzimidazol-1-ium-1-yl)methyl]benzimidazol-2-yl]-N-[[6-bromo-2-(3-fluorophenyl)benzimidazol-1-yl]methyl]benzonitrilium (CID 169245085) is 2-[6-bromo-1-[(5-bromo-3-methyl-2-pyridin-2-ylbenzimidazol-1-ium-1-yl)methyl]benzimidazol-2-yl]-N-[[6-bromo-2-(3-fluorophenyl)benzimidazol-1-yl]methyl]benzonitrilium.
What is the SMILES notation for 2-[6-bromo-1-[(5-bromo-3-methyl-2-pyridin-2-ylbenzimidazol-1-ium-1-yl)methyl]benzimidazol-2-yl]-N-[[6-bromo-2-(3-fluorophenyl)benzimidazol-1-yl]methyl]benzonitrilium?
The canonical SMILES for 2-[6-bromo-1-[(5-bromo-3-methyl-2-pyridin-2-ylbenzimidazol-1-ium-1-yl)methyl]benzimidazol-2-yl]-N-[[6-bromo-2-(3-fluorophenyl)benzimidazol-1-yl]methyl]benzonitrilium is Cn1c(-c2ccccn2)[n+](Cn2c(-c3ccccc3C#[N+]Cn3c(-c4cccc(F)c4)nc4ccc(Br)cc43)nc3ccc(Br)cc32)c2ccc(Br)cc21.
What is the InChIKey of 2-[6-bromo-1-[(5-bromo-3-methyl-2-pyridin-2-ylbenzimidazol-1-ium-1-yl)methyl]benzimidazol-2-yl]-N-[[6-bromo-2-(3-fluorophenyl)benzimidazol-1-yl]methyl]benzonitrilium?
The InChIKey is OZALEEPDRNQPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28Br3FN8/c1-51-39-22-30(45)14-17-36(39)54(42(51)35-11-4-5-18-48-35)25-53-38-21-29(44)13-16-34(38)50-41(53)32-10-3-2-7-27(32)23-47-24-52-37-20-28(43)12-15-33(37)49-40(52)26-8-6-9-31(46)19-26/h2-22H,24-25H2,1H3/q+2.
What are the key properties of 2-[6-bromo-1-[(5-bromo-3-methyl-2-pyridin-2-ylbenzimidazol-1-ium-1-yl)methyl]benzimidazol-2-yl]-N-[[6-bromo-2-(3-fluorophenyl)benzimidazol-1-yl]methyl]benzonitrilium?
2-[6-bromo-1-[(5-bromo-3-methyl-2-pyridin-2-ylbenzimidazol-1-ium-1-yl)methyl]benzimidazol-2-yl]-N-[[6-bromo-2-(3-fluorophenyl)benzimidazol-1-yl]methyl]benzonitrilium has a molecular weight of 903.45 g/mol, XLogP of 10.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-1-[(5-bromo-3-methyl-2-pyridin-2-ylbenzimidazol-1-ium-1-yl)methyl]benzimidazol-2-yl]-N-[[6-bromo-2-(3-fluorophenyl)benzimidazol-1-yl]methyl]benzonitrilium is sourced from PubChem (CID 169245085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).