3-[2,6-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4,5-dimethyl-1,3-thiazol-3-ium chloride

C27H16ClF12NS — CID 90343079

IUPAC3-[2,6-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4,5-dimethyl-1,3-thiazol-3-ium chloride
SMILESCc1sc[n+](-c2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cccc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C.[Cl-]
InChIInChI=1S/C27H16F12NS.ClH/c1-13-14(2)41-12-40(13)23-21(15-6-17(24(28,29)30)10-18(7-15)25(31,32)33)4-3-5-22(23)16-8-19(26(34,35)36)11-20(9-16)27(37,38)39;/h3-12H,1-2H3;1H/q+1;/p-1
InChIKeyLJMOZDUITWMOLG-UHFFFAOYSA-M
MW649.93 g/mol
LogP7.05
Rot. Bonds3

About 3-[2,6-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4,5-dimethyl-1,3-thiazol-3-ium chloride

3-[2,6-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4,5-dimethyl-1,3-thiazol-3-ium chloride (PubChem CID 90343079) has the molecular formula C27H16ClF12NS and a molecular weight of 649.93 g/mol. Its IUPAC name is 3-[2,6-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4,5-dimethyl-1,3-thiazol-3-ium chloride.

Molecular Properties

Compound Name3-[2,6-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4,5-dimethyl-1,3-thiazol-3-ium chloride
PubChem CID90343079
Molecular FormulaC27H16ClF12NS
Molecular Weight649.93 g/mol
Exact Mass649.05
IUPAC Name3-[2,6-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4,5-dimethyl-1,3-thiazol-3-ium chloride
SMILESCc1sc[n+](-c2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cccc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C.[Cl-]
InChIInChI=1S/C27H16F12NS.ClH/c1-13-14(2)41-12-40(13)23-21(15-6-17(24(28,29)30)10-18(7-15)25(31,32)33)4-3-5-22(23)16-8-19(26(34,35)36)11-20(9-16)27(37,38)39;/h3-12H,1-2H3;1H/q+1;/p-1
InChIKeyLJMOZDUITWMOLG-UHFFFAOYSA-M
XLogP7.05
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.93
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4,5-dimethyl-1,3-thiazol-3-ium chloride?
The IUPAC name of 3-[2,6-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4,5-dimethyl-1,3-thiazol-3-ium chloride (CID 90343079) is 3-[2,6-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4,5-dimethyl-1,3-thiazol-3-ium chloride.
What is the SMILES notation for 3-[2,6-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4,5-dimethyl-1,3-thiazol-3-ium chloride?
The canonical SMILES for 3-[2,6-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4,5-dimethyl-1,3-thiazol-3-ium chloride is Cc1sc[n+](-c2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cccc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C.[Cl-].
What is the InChIKey of 3-[2,6-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4,5-dimethyl-1,3-thiazol-3-ium chloride?
The InChIKey is LJMOZDUITWMOLG-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H16F12NS.ClH/c1-13-14(2)41-12-40(13)23-21(15-6-17(24(28,29)30)10-18(7-15)25(31,32)33)4-3-5-22(23)16-8-19(26(34,35)36)11-20(9-16)27(37,38)39;/h3-12H,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-[2,6-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4,5-dimethyl-1,3-thiazol-3-ium chloride?
3-[2,6-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4,5-dimethyl-1,3-thiazol-3-ium chloride has a molecular weight of 649.93 g/mol, XLogP of 7.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4,5-dimethyl-1,3-thiazol-3-ium chloride is sourced from PubChem (CID 90343079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).