1-phenyl-3-[[2,4,6-trimethyl-3,5-bis[(3-phenylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C41H40F6N7O4S2+3 — CID 158762529

IUPAC1-phenyl-3-[[2,4,6-trimethyl-3,5-bis[(3-phenylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCc1c(C[n+]2ccn(-c3ccccc3)c2)c(C)c(C[n+]2ccn(-c3ccccc3)c2)c(C)c1C[n+]1ccn(-c2ccccc2)c1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C39H39N6.C2HF6NO4S2/c1-31-37(25-40-19-22-43(28-40)34-13-7-4-8-14-34)32(2)39(27-42-21-24-45(30-42)36-17-11-6-12-18-36)33(3)38(31)26-41-20-23-44(29-41)35-15-9-5-10-16-35;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-24,28-30H,25-27H2,1-3H3;9H/q+3;
InChIKeyIELSYERGCGZJEQ-UHFFFAOYSA-N
MW872.94 g/mol
LogP6.27
Rot. Bonds11

About 1-phenyl-3-[[2,4,6-trimethyl-3,5-bis[(3-phenylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

1-phenyl-3-[[2,4,6-trimethyl-3,5-bis[(3-phenylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 158762529) has the molecular formula C41H40F6N7O4S2+3 and a molecular weight of 872.94 g/mol. Its IUPAC name is 1-phenyl-3-[[2,4,6-trimethyl-3,5-bis[(3-phenylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name1-phenyl-3-[[2,4,6-trimethyl-3,5-bis[(3-phenylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID158762529
Molecular FormulaC41H40F6N7O4S2+3
Molecular Weight872.94 g/mol
Exact Mass872.25
IUPAC Name1-phenyl-3-[[2,4,6-trimethyl-3,5-bis[(3-phenylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCc1c(C[n+]2ccn(-c3ccccc3)c2)c(C)c(C[n+]2ccn(-c3ccccc3)c2)c(C)c1C[n+]1ccn(-c2ccccc2)c1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C39H39N6.C2HF6NO4S2/c1-31-37(25-40-19-22-43(28-40)34-13-7-4-8-14-34)32(2)39(27-42-21-24-45(30-42)36-17-11-6-12-18-36)33(3)38(31)26-41-20-23-44(29-41)35-15-9-5-10-16-35;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-24,28-30H,25-27H2,1-3H3;9H/q+3;
InChIKeyIELSYERGCGZJEQ-UHFFFAOYSA-N
XLogP6.27
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.94
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-phenyl-3-[[2,4,6-trimethyl-3,5-bis[(3-phenylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide 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-phenyl-3-[[2,4,6-trimethyl-3,5-bis[(3-phenylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 1-phenyl-3-[[2,4,6-trimethyl-3,5-bis[(3-phenylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 158762529) is 1-phenyl-3-[[2,4,6-trimethyl-3,5-bis[(3-phenylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 1-phenyl-3-[[2,4,6-trimethyl-3,5-bis[(3-phenylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 1-phenyl-3-[[2,4,6-trimethyl-3,5-bis[(3-phenylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is Cc1c(C[n+]2ccn(-c3ccccc3)c2)c(C)c(C[n+]2ccn(-c3ccccc3)c2)c(C)c1C[n+]1ccn(-c2ccccc2)c1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-phenyl-3-[[2,4,6-trimethyl-3,5-bis[(3-phenylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is IELSYERGCGZJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N6.C2HF6NO4S2/c1-31-37(25-40-19-22-43(28-40)34-13-7-4-8-14-34)32(2)39(27-42-21-24-45(30-42)36-17-11-6-12-18-36)33(3)38(31)26-41-20-23-44(29-41)35-15-9-5-10-16-35;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-24,28-30H,25-27H2,1-3H3;9H/q+3;.
What are the key properties of 1-phenyl-3-[[2,4,6-trimethyl-3,5-bis[(3-phenylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
1-phenyl-3-[[2,4,6-trimethyl-3,5-bis[(3-phenylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 872.94 g/mol, XLogP of 6.27, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[[2,4,6-trimethyl-3,5-bis[(3-phenylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 158762529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).