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

C39H27F6N3O4S2 — CID 71545419

IUPAC1,3-bis[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium;bis(trifluoromethylsulfonyl)azanide
SMILESC(#Cc1ccc(Cn2c[n+](Cc3ccc(C#Cc4ccccc4)cc3)c3ccccc32)cc1)c1ccccc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C37H27N2.C2F6NO4S2/c1-3-9-30(10-4-1)15-17-32-19-23-34(24-20-32)27-38-29-39(37-14-8-7-13-36(37)38)28-35-25-21-33(22-26-35)18-16-31-11-5-2-6-12-31;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-14,19-26,29H,27-28H2;/q+1;-1
InChIKeyRKCUSBVWKWXRMI-UHFFFAOYSA-N
MW779.78 g/mol
LogP7.88
Rot. Bonds6

About 1,3-bis[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium;bis(trifluoromethylsulfonyl)azanide

1,3-bis[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium;bis(trifluoromethylsulfonyl)azanide (PubChem CID 71545419) has the molecular formula C39H27F6N3O4S2 and a molecular weight of 779.78 g/mol. Its IUPAC name is 1,3-bis[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium;bis(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name1,3-bis[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium;bis(trifluoromethylsulfonyl)azanide
PubChem CID71545419
Molecular FormulaC39H27F6N3O4S2
Molecular Weight779.78 g/mol
Exact Mass779.13
IUPAC Name1,3-bis[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium;bis(trifluoromethylsulfonyl)azanide
SMILESC(#Cc1ccc(Cn2c[n+](Cc3ccc(C#Cc4ccccc4)cc3)c3ccccc32)cc1)c1ccccc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C37H27N2.C2F6NO4S2/c1-3-9-30(10-4-1)15-17-32-19-23-34(24-20-32)27-38-29-39(37-14-8-7-13-36(37)38)28-35-25-21-33(22-26-35)18-16-31-11-5-2-6-12-31;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-14,19-26,29H,27-28H2;/q+1;-1
InChIKeyRKCUSBVWKWXRMI-UHFFFAOYSA-N
XLogP7.88
TPSA91.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.78
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1,3-bis[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium;bis(trifluoromethylsulfonyl)azanide?
The IUPAC name of 1,3-bis[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium;bis(trifluoromethylsulfonyl)azanide (CID 71545419) is 1,3-bis[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium;bis(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for 1,3-bis[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium;bis(trifluoromethylsulfonyl)azanide?
The canonical SMILES for 1,3-bis[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium;bis(trifluoromethylsulfonyl)azanide is C(#Cc1ccc(Cn2c[n+](Cc3ccc(C#Cc4ccccc4)cc3)c3ccccc32)cc1)c1ccccc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,3-bis[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium;bis(trifluoromethylsulfonyl)azanide?
The InChIKey is RKCUSBVWKWXRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27N2.C2F6NO4S2/c1-3-9-30(10-4-1)15-17-32-19-23-34(24-20-32)27-38-29-39(37-14-8-7-13-36(37)38)28-35-25-21-33(22-26-35)18-16-31-11-5-2-6-12-31;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-14,19-26,29H,27-28H2;/q+1;-1.
What are the key properties of 1,3-bis[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium;bis(trifluoromethylsulfonyl)azanide?
1,3-bis[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium;bis(trifluoromethylsulfonyl)azanide has a molecular weight of 779.78 g/mol, XLogP of 7.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium;bis(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 71545419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).