1-[(2-methylphenyl)methyl]-3-[[16-[[3-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)

C50H44F6N4O6S2 — CID 121233895

IUPAC1-[(2-methylphenyl)methyl]-3-[[16-[[3-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)
SMILESCc1ccccc1C[n+]1cn(CC2C3c4ccccc4C(c4ccccc43)C2Cn2c[n+](Cc3ccccc3C)c3ccccc32)c2ccccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C48H44N4.2CHF3O3S/c1-33-15-3-5-17-35(33)27-49-31-51(45-25-13-11-23-43(45)49)29-41-42(48-39-21-9-7-19-37(39)47(41)38-20-8-10-22-40(38)48)30-52-32-50(44-24-12-14-26-46(44)52)28-36-18-6-4-16-34(36)2;2*2-1(3,4)8(5,6)7/h3-26,31-32,41-42,47-48H,27-30H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyCKCWFYKZEVTHIB-UHFFFAOYSA-L
MW975.05 g/mol
LogP9.21
Rot. Bonds8

About 1-[(2-methylphenyl)methyl]-3-[[16-[[3-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)

1-[(2-methylphenyl)methyl]-3-[[16-[[3-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate) (PubChem CID 121233895) has the molecular formula C50H44F6N4O6S2 and a molecular weight of 975.05 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-3-[[16-[[3-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-3-[[16-[[3-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)
PubChem CID121233895
Molecular FormulaC50H44F6N4O6S2
Molecular Weight975.05 g/mol
Exact Mass974.26
IUPAC Name1-[(2-methylphenyl)methyl]-3-[[16-[[3-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)
SMILESCc1ccccc1C[n+]1cn(CC2C3c4ccccc4C(c4ccccc43)C2Cn2c[n+](Cc3ccccc3C)c3ccccc32)c2ccccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C48H44N4.2CHF3O3S/c1-33-15-3-5-17-35(33)27-49-31-51(45-25-13-11-23-43(45)49)29-41-42(48-39-21-9-7-19-37(39)47(41)38-20-8-10-22-40(38)48)30-52-32-50(44-24-12-14-26-46(44)52)28-36-18-6-4-16-34(36)2;2*2-1(3,4)8(5,6)7/h3-26,31-32,41-42,47-48H,27-30H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyCKCWFYKZEVTHIB-UHFFFAOYSA-L
XLogP9.21
TPSA132.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.05
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze 1-[(2-methylphenyl)methyl]-3-[[16-[[3-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-3-[[16-[[3-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)?
The IUPAC name of 1-[(2-methylphenyl)methyl]-3-[[16-[[3-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate) (CID 121233895) is 1-[(2-methylphenyl)methyl]-3-[[16-[[3-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate).
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-3-[[16-[[3-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-3-[[16-[[3-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate) is Cc1ccccc1C[n+]1cn(CC2C3c4ccccc4C(c4ccccc43)C2Cn2c[n+](Cc3ccccc3C)c3ccccc32)c2ccccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-3-[[16-[[3-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)?
The InChIKey is CKCWFYKZEVTHIB-UHFFFAOYSA-L. The full InChI is InChI=1S/C48H44N4.2CHF3O3S/c1-33-15-3-5-17-35(33)27-49-31-51(45-25-13-11-23-43(45)49)29-41-42(48-39-21-9-7-19-37(39)47(41)38-20-8-10-22-40(38)48)30-52-32-50(44-24-12-14-26-46(44)52)28-36-18-6-4-16-34(36)2;2*2-1(3,4)8(5,6)7/h3-26,31-32,41-42,47-48H,27-30H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 1-[(2-methylphenyl)methyl]-3-[[16-[[3-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)?
1-[(2-methylphenyl)methyl]-3-[[16-[[3-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate) has a molecular weight of 975.05 g/mol, XLogP of 9.21, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]-3-[[16-[[3-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 121233895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).