3,6-bis[3-[2-(trifluoromethyl)phenyl]imidazol-1-ium-1-yl]pyridazine

C24H16F6N6+2 — CID 101441601

IUPAC3,6-bis[3-[2-(trifluoromethyl)phenyl]imidazol-1-ium-1-yl]pyridazine
SMILESFC(F)(F)c1ccccc1-n1cc[n+](-c2ccc(-[n+]3ccn(-c4ccccc4C(F)(F)F)c3)nn2)c1
InChIInChI=1S/C24H16F6N6/c25-23(26,27)17-5-1-3-7-19(17)33-11-13-35(15-33)21-9-10-22(32-31-21)36-14-12-34(16-36)20-8-4-2-6-18(20)24(28,29)30/h1-16H/q+2
InChIKeyLVYTVEAOKHCKHL-UHFFFAOYSA-N
MW502.42 g/mol
LogP4.65
Rot. Bonds4

About 3,6-bis[3-[2-(trifluoromethyl)phenyl]imidazol-1-ium-1-yl]pyridazine

3,6-bis[3-[2-(trifluoromethyl)phenyl]imidazol-1-ium-1-yl]pyridazine (PubChem CID 101441601) has the molecular formula C24H16F6N6+2 and a molecular weight of 502.42 g/mol. Its IUPAC name is 3,6-bis[3-[2-(trifluoromethyl)phenyl]imidazol-1-ium-1-yl]pyridazine.

Molecular Properties

Compound Name3,6-bis[3-[2-(trifluoromethyl)phenyl]imidazol-1-ium-1-yl]pyridazine
PubChem CID101441601
Molecular FormulaC24H16F6N6+2
Molecular Weight502.42 g/mol
Exact Mass502.13
IUPAC Name3,6-bis[3-[2-(trifluoromethyl)phenyl]imidazol-1-ium-1-yl]pyridazine
SMILESFC(F)(F)c1ccccc1-n1cc[n+](-c2ccc(-[n+]3ccn(-c4ccccc4C(F)(F)F)c3)nn2)c1
InChIInChI=1S/C24H16F6N6/c25-23(26,27)17-5-1-3-7-19(17)33-11-13-35(15-33)21-9-10-22(32-31-21)36-14-12-34(16-36)20-8-4-2-6-18(20)24(28,29)30/h1-16H/q+2
InChIKeyLVYTVEAOKHCKHL-UHFFFAOYSA-N
XLogP4.65
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3,6-bis[3-[2-(trifluoromethyl)phenyl]imidazol-1-ium-1-yl]pyridazine?
The IUPAC name of 3,6-bis[3-[2-(trifluoromethyl)phenyl]imidazol-1-ium-1-yl]pyridazine (CID 101441601) is 3,6-bis[3-[2-(trifluoromethyl)phenyl]imidazol-1-ium-1-yl]pyridazine.
What is the SMILES notation for 3,6-bis[3-[2-(trifluoromethyl)phenyl]imidazol-1-ium-1-yl]pyridazine?
The canonical SMILES for 3,6-bis[3-[2-(trifluoromethyl)phenyl]imidazol-1-ium-1-yl]pyridazine is FC(F)(F)c1ccccc1-n1cc[n+](-c2ccc(-[n+]3ccn(-c4ccccc4C(F)(F)F)c3)nn2)c1.
What is the InChIKey of 3,6-bis[3-[2-(trifluoromethyl)phenyl]imidazol-1-ium-1-yl]pyridazine?
The InChIKey is LVYTVEAOKHCKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F6N6/c25-23(26,27)17-5-1-3-7-19(17)33-11-13-35(15-33)21-9-10-22(32-31-21)36-14-12-34(16-36)20-8-4-2-6-18(20)24(28,29)30/h1-16H/q+2.
What are the key properties of 3,6-bis[3-[2-(trifluoromethyl)phenyl]imidazol-1-ium-1-yl]pyridazine?
3,6-bis[3-[2-(trifluoromethyl)phenyl]imidazol-1-ium-1-yl]pyridazine has a molecular weight of 502.42 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[3-[2-(trifluoromethyl)phenyl]imidazol-1-ium-1-yl]pyridazine is sourced from PubChem (CID 101441601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).