bis(bis(trifluoromethylsulfonyl)azanide);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

C55H39F12N7O8S4 — CID 118732779

IUPACbis(bis(trifluoromethylsulfonyl)azanide);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
SMILESC(#Cc1ccc(C[n+]2cn(Cc3cccc(Cn4c[n+](Cc5ccc(C#Cc6ccccc6)cc5)c5ccccc54)n3)c3ccccc32)cc1)c1ccccc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C51H39N5.2C2F6NO4S2/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;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-21,26-33,38-39H,34-37H2;;/q+2;2*-1
InChIKeyPQJZEDIRYGXROD-UHFFFAOYSA-N
MW1282.20 g/mol
LogP10.68
Rot. Bonds12

About bis(bis(trifluoromethylsulfonyl)azanide);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

bis(bis(trifluoromethylsulfonyl)azanide);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 (PubChem CID 118732779) has the molecular formula C55H39F12N7O8S4 and a molecular weight of 1282.20 g/mol. Its IUPAC name is bis(bis(trifluoromethylsulfonyl)azanide);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.

Molecular Properties

Compound Namebis(bis(trifluoromethylsulfonyl)azanide);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
PubChem CID118732779
Molecular FormulaC55H39F12N7O8S4
Molecular Weight1282.20 g/mol
Exact Mass1281.16
IUPAC Namebis(bis(trifluoromethylsulfonyl)azanide);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
SMILESC(#Cc1ccc(C[n+]2cn(Cc3cccc(Cn4c[n+](Cc5ccc(C#Cc6ccccc6)cc5)c5ccccc54)n3)c3ccccc32)cc1)c1ccccc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C51H39N5.2C2F6NO4S2/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;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-21,26-33,38-39H,34-37H2;;/q+2;2*-1
InChIKeyPQJZEDIRYGXROD-UHFFFAOYSA-N
XLogP10.68
TPSA195.27 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001282.20
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(bis(trifluoromethylsulfonyl)azanide);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?
The IUPAC name of bis(bis(trifluoromethylsulfonyl)azanide);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 (CID 118732779) is bis(bis(trifluoromethylsulfonyl)azanide);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.
What is the SMILES notation for bis(bis(trifluoromethylsulfonyl)azanide);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?
The canonical SMILES for bis(bis(trifluoromethylsulfonyl)azanide);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 is C(#Cc1ccc(C[n+]2cn(Cc3cccc(Cn4c[n+](Cc5ccc(C#Cc6ccccc6)cc5)c5ccccc54)n3)c3ccccc32)cc1)c1ccccc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(bis(trifluoromethylsulfonyl)azanide);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?
The InChIKey is PQJZEDIRYGXROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H39N5.2C2F6NO4S2/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;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-21,26-33,38-39H,34-37H2;;/q+2;2*-1.
What are the key properties of bis(bis(trifluoromethylsulfonyl)azanide);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?
bis(bis(trifluoromethylsulfonyl)azanide);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 has a molecular weight of 1282.20 g/mol, XLogP of 10.68, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(trifluoromethylsulfonyl)azanide);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 is sourced from PubChem (CID 118732779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).