1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[[6-[[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]methyl]-2-pyridinyl]methyl]benzimidazol-1-ium dibromide

C51H39Br2N5 — CID 118732777

IUPAC1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[[6-[[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]methyl]-2-pyridinyl]methyl]benzimidazol-1-ium dibromide
SMILESC(#Cc1ccc(C[n+]2cn(Cc3cccc(Cn4c[n+](Cc5ccc(C#Cc6ccccc6)cc5)c5ccccc54)n3)c3ccccc32)cc1)c1ccccc1.[Br-].[Br-]
InChIInChI=1S/C51H39N5.2BrH/c1-3-12-40(13-4-1)22-24-42-26-30-44(31-27-42)34-53-38-55(50-20-9-7-18-48(50)53)36-46-16-11-17-47(52-46)37-56-39-54(49-19-8-10-21-51(49)56)35-45-32-28-43(29-33-45)25-23-41-14-5-2-6-15-41;;/h1-21,26-33,38-39H,34-37H2;2*1H/q+2;;/p-2
InChIKeyMZLXQTDFPWXLHG-UHFFFAOYSA-L
MW881.72 g/mol
LogP2.57
Rot. Bonds8

About 1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[[6-[[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]methyl]-2-pyridinyl]methyl]benzimidazol-1-ium dibromide

1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[[6-[[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]methyl]-2-pyridinyl]methyl]benzimidazol-1-ium dibromide (PubChem CID 118732777) has the molecular formula C51H39Br2N5 and a molecular weight of 881.72 g/mol. Its IUPAC name is 1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[[6-[[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]methyl]-2-pyridinyl]methyl]benzimidazol-1-ium dibromide.

Molecular Properties

Compound Name1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[[6-[[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]methyl]-2-pyridinyl]methyl]benzimidazol-1-ium dibromide
PubChem CID118732777
Molecular FormulaC51H39Br2N5
Molecular Weight881.72 g/mol
Exact Mass879.16
IUPAC Name1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[[6-[[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]methyl]-2-pyridinyl]methyl]benzimidazol-1-ium dibromide
SMILESC(#Cc1ccc(C[n+]2cn(Cc3cccc(Cn4c[n+](Cc5ccc(C#Cc6ccccc6)cc5)c5ccccc54)n3)c3ccccc32)cc1)c1ccccc1.[Br-].[Br-]
InChIInChI=1S/C51H39N5.2BrH/c1-3-12-40(13-4-1)22-24-42-26-30-44(31-27-42)34-53-38-55(50-20-9-7-18-48(50)53)36-46-16-11-17-47(52-46)37-56-39-54(49-19-8-10-21-51(49)56)35-45-32-28-43(29-33-45)25-23-41-14-5-2-6-15-41;;/h1-21,26-33,38-39H,34-37H2;2*1H/q+2;;/p-2
InChIKeyMZLXQTDFPWXLHG-UHFFFAOYSA-L
XLogP2.57
TPSA30.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500881.72
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[[6-[[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]methyl]-2-pyridinyl]methyl]benzimidazol-1-ium dibromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[[6-[[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]methyl]-2-pyridinyl]methyl]benzimidazol-1-ium dibromide?
The IUPAC name of 1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[[6-[[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]methyl]-2-pyridinyl]methyl]benzimidazol-1-ium dibromide (CID 118732777) is 1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[[6-[[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]methyl]-2-pyridinyl]methyl]benzimidazol-1-ium dibromide.
What is the SMILES notation for 1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[[6-[[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]methyl]-2-pyridinyl]methyl]benzimidazol-1-ium dibromide?
The canonical SMILES for 1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[[6-[[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]methyl]-2-pyridinyl]methyl]benzimidazol-1-ium dibromide is C(#Cc1ccc(C[n+]2cn(Cc3cccc(Cn4c[n+](Cc5ccc(C#Cc6ccccc6)cc5)c5ccccc54)n3)c3ccccc32)cc1)c1ccccc1.[Br-].[Br-].
What is the InChIKey of 1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[[6-[[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]methyl]-2-pyridinyl]methyl]benzimidazol-1-ium dibromide?
The InChIKey is MZLXQTDFPWXLHG-UHFFFAOYSA-L. The full InChI is InChI=1S/C51H39N5.2BrH/c1-3-12-40(13-4-1)22-24-42-26-30-44(31-27-42)34-53-38-55(50-20-9-7-18-48(50)53)36-46-16-11-17-47(52-46)37-56-39-54(49-19-8-10-21-51(49)56)35-45-32-28-43(29-33-45)25-23-41-14-5-2-6-15-41;;/h1-21,26-33,38-39H,34-37H2;2*1H/q+2;;/p-2.
What are the key properties of 1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[[6-[[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]methyl]-2-pyridinyl]methyl]benzimidazol-1-ium dibromide?
1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[[6-[[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]methyl]-2-pyridinyl]methyl]benzimidazol-1-ium dibromide has a molecular weight of 881.72 g/mol, XLogP of 2.57, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[[6-[[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]methyl]-2-pyridinyl]methyl]benzimidazol-1-ium dibromide is sourced from PubChem (CID 118732777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).