bis(bis(trifluoromethylsulfonyl)azanide);1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[6-[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]-2-pyridinyl]benzimidazol-1-ium

C53H35F12N7O8S4 — CID 118732775

IUPACbis(bis(trifluoromethylsulfonyl)azanide);1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[6-[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]-2-pyridinyl]benzimidazol-1-ium
SMILESC(#Cc1ccc(C[n+]2cn(-c3cccc(-n4c[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/C49H35N5.2C2F6NO4S2/c1-3-12-38(13-4-1)22-24-40-26-30-42(31-27-40)34-51-36-53(46-18-9-7-16-44(46)51)48-20-11-21-49(50-48)54-37-52(45-17-8-10-19-47(45)54)35-43-32-28-41(29-33-43)25-23-39-14-5-2-6-15-39;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-21,26-33,36-37H,34-35H2;;/q+2;2*-1
InChIKeyISWQMZDKUDWYIE-UHFFFAOYSA-N
MW1254.15 g/mol
LogP10.56
Rot. Bonds10

About bis(bis(trifluoromethylsulfonyl)azanide);1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[6-[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]-2-pyridinyl]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]-2-pyridinyl]benzimidazol-1-ium (PubChem CID 118732775) has the molecular formula C53H35F12N7O8S4 and a molecular weight of 1254.15 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]-2-pyridinyl]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]-2-pyridinyl]benzimidazol-1-ium
PubChem CID118732775
Molecular FormulaC53H35F12N7O8S4
Molecular Weight1254.15 g/mol
Exact Mass1253.12
IUPAC Namebis(bis(trifluoromethylsulfonyl)azanide);1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[6-[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]-2-pyridinyl]benzimidazol-1-ium
SMILESC(#Cc1ccc(C[n+]2cn(-c3cccc(-n4c[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/C49H35N5.2C2F6NO4S2/c1-3-12-38(13-4-1)22-24-40-26-30-42(31-27-40)34-51-36-53(46-18-9-7-16-44(46)51)48-20-11-21-49(50-48)54-37-52(45-17-8-10-19-47(45)54)35-43-32-28-41(29-33-43)25-23-39-14-5-2-6-15-39;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-21,26-33,36-37H,34-35H2;;/q+2;2*-1
InChIKeyISWQMZDKUDWYIE-UHFFFAOYSA-N
XLogP10.56
TPSA195.27 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001254.15
LogP ≤ 510.56
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]-2-pyridinyl]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]-2-pyridinyl]benzimidazol-1-ium (CID 118732775) is bis(bis(trifluoromethylsulfonyl)azanide);1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[6-[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]-2-pyridinyl]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]-2-pyridinyl]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]-2-pyridinyl]benzimidazol-1-ium is C(#Cc1ccc(C[n+]2cn(-c3cccc(-n4c[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]-2-pyridinyl]benzimidazol-1-ium?
The InChIKey is ISWQMZDKUDWYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35N5.2C2F6NO4S2/c1-3-12-38(13-4-1)22-24-40-26-30-42(31-27-40)34-51-36-53(46-18-9-7-16-44(46)51)48-20-11-21-49(50-48)54-37-52(45-17-8-10-19-47(45)54)35-43-32-28-41(29-33-43)25-23-39-14-5-2-6-15-39;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-21,26-33,36-37H,34-35H2;;/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]-2-pyridinyl]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]-2-pyridinyl]benzimidazol-1-ium has a molecular weight of 1254.15 g/mol, XLogP of 10.56, 10 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]-2-pyridinyl]benzimidazol-1-ium is sourced from PubChem (CID 118732775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).