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(trifluoromethanesulfonate)

C51H35F6N5O6S2 — CID 118732776

IUPAC1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[6-[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]-2-pyridinyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)
SMILESC(#Cc1ccc(C[n+]2cn(-c3cccc(-n4c[n+](Cc5ccc(C#Cc6ccccc6)cc5)c5ccccc54)n3)c3ccccc32)cc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C49H35N5.2CHF3O3S/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*2-1(3,4)8(5,6)7/h1-21,26-33,36-37H,34-35H2;2*(H,5,6,7)/q+2;;/p-2
InChIKeyNDEMVYMWLUHGGI-UHFFFAOYSA-L
MW991.99 g/mol
LogP8.54
Rot. Bonds6

About 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(trifluoromethanesulfonate)

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(trifluoromethanesulfonate) (PubChem CID 118732776) has the molecular formula C51H35F6N5O6S2 and a molecular weight of 991.99 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]-2-pyridinyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[6-[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]-2-pyridinyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)
PubChem CID118732776
Molecular FormulaC51H35F6N5O6S2
Molecular Weight991.99 g/mol
Exact Mass991.19
IUPAC Name1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[6-[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]-2-pyridinyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)
SMILESC(#Cc1ccc(C[n+]2cn(-c3cccc(-n4c[n+](Cc5ccc(C#Cc6ccccc6)cc5)c5ccccc54)n3)c3ccccc32)cc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C49H35N5.2CHF3O3S/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*2-1(3,4)8(5,6)7/h1-21,26-33,36-37H,34-35H2;2*(H,5,6,7)/q+2;;/p-2
InChIKeyNDEMVYMWLUHGGI-UHFFFAOYSA-L
XLogP8.54
TPSA144.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.99
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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]-2-pyridinyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)?
The IUPAC name of 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(trifluoromethanesulfonate) (CID 118732776) is 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(trifluoromethanesulfonate).
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]-2-pyridinyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)?
The canonical SMILES for 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(trifluoromethanesulfonate) is C(#Cc1ccc(C[n+]2cn(-c3cccc(-n4c[n+](Cc5ccc(C#Cc6ccccc6)cc5)c5ccccc54)n3)c3ccccc32)cc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 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(trifluoromethanesulfonate)?
The InChIKey is NDEMVYMWLUHGGI-UHFFFAOYSA-L. The full InChI is InChI=1S/C49H35N5.2CHF3O3S/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*2-1(3,4)8(5,6)7/h1-21,26-33,36-37H,34-35H2;2*(H,5,6,7)/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]-2-pyridinyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)?
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(trifluoromethanesulfonate) has a molecular weight of 991.99 g/mol, XLogP of 8.54, 6 rotatable bonds, 0 hydrogen bond donors, and 9 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]-2-pyridinyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 118732776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).