1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methyltellanylimidazol-1-ium;trifluoromethanesulfonate

C29H39F3N2O3STe — CID 139170075

IUPAC1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methyltellanylimidazol-1-ium;trifluoromethanesulfonate
SMILESC[Te]c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1-c1c(C(C)C)cccc1C(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C28H39N2Te.CHF3O3S/c1-18(2)22-12-10-13-23(19(3)4)26(22)29-16-17-30(28(29)31-9)27-24(20(5)6)14-11-15-25(27)21(7)8;2-1(3,4)8(5,6)7/h10-21H,1-9H3;(H,5,6,7)/q+1;/p-1
InChIKeyAQPHEBYYMQOPPJ-UHFFFAOYSA-M
MW680.30 g/mol
LogP6.68
Rot. Bonds7

About 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methyltellanylimidazol-1-ium;trifluoromethanesulfonate

1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methyltellanylimidazol-1-ium;trifluoromethanesulfonate (PubChem CID 139170075) has the molecular formula C29H39F3N2O3STe and a molecular weight of 680.30 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methyltellanylimidazol-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methyltellanylimidazol-1-ium;trifluoromethanesulfonate
PubChem CID139170075
Molecular FormulaC29H39F3N2O3STe
Molecular Weight680.30 g/mol
Exact Mass682.17
IUPAC Name1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methyltellanylimidazol-1-ium;trifluoromethanesulfonate
SMILESC[Te]c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1-c1c(C(C)C)cccc1C(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C28H39N2Te.CHF3O3S/c1-18(2)22-12-10-13-23(19(3)4)26(22)29-16-17-30(28(29)31-9)27-24(20(5)6)14-11-15-25(27)21(7)8;2-1(3,4)8(5,6)7/h10-21H,1-9H3;(H,5,6,7)/q+1;/p-1
InChIKeyAQPHEBYYMQOPPJ-UHFFFAOYSA-M
XLogP6.68
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.30
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methyltellanylimidazol-1-ium;trifluoromethanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

Trim
CID 1359
1-(2,6-Diisopropylphenyl)imidazole
CID 15879265
1H-Imidazole, 1-(2-(1-methylethyl)phenyl)-
CID 3015221
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-{[3-(1H-imidazol-1-yl)phenyl]sulfonyl}piperazine
CID 24906239
(E)-2-(4-(4-(3-((1H-imidazol-1-yl)methyl)-5-fluorostyryl)phenyl)piperazin-1-ylsulfonyl)acetonitrile
CID 121481873
US9725436, Entry 12
CID 121481875
US9725436, Entry 11
CID 121481900
1,3-Bis(2,6-diisopropylphenyl)imidazolium chloride
CID 2734913
1,3-Bis(2,4,6-trimethylphenyl)imidazolium chloride
CID 2734211
1-Ethyl-7-[(4-fluoro-phenyl)-imidazol-1-yl-methyl]-2,3-dihydro-1H-indole
CID 10087422
1-(difluoromethylsulfonyl)-4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine
CID 145962564
1-cyclopropylsulfonyl-4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine
CID 145963339

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methyltellanylimidazol-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methyltellanylimidazol-1-ium;trifluoromethanesulfonate (CID 139170075) is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methyltellanylimidazol-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methyltellanylimidazol-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methyltellanylimidazol-1-ium;trifluoromethanesulfonate is C[Te]c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1-c1c(C(C)C)cccc1C(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methyltellanylimidazol-1-ium;trifluoromethanesulfonate?
The InChIKey is AQPHEBYYMQOPPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H39N2Te.CHF3O3S/c1-18(2)22-12-10-13-23(19(3)4)26(22)29-16-17-30(28(29)31-9)27-24(20(5)6)14-11-15-25(27)21(7)8;2-1(3,4)8(5,6)7/h10-21H,1-9H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methyltellanylimidazol-1-ium;trifluoromethanesulfonate?
1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methyltellanylimidazol-1-ium;trifluoromethanesulfonate has a molecular weight of 680.30 g/mol, XLogP of 6.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methyltellanylimidazol-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 139170075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).