2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(3-fluoro-2-methylphenyl)-5H-imidazo[4,5-c]pyridazin-2-ium

C25H16F7N6+ — CID 90966926

IUPAC2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(3-fluoro-2-methylphenyl)-5H-imidazo[4,5-c]pyridazin-2-ium
SMILESCc1c(F)cccc1-c1nc2n[n+](Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)ccc2[nH]1
InChIInChI=1S/C25H15F7N6/c1-13-16(3-2-4-19(13)26)22-33-21-9-10-38(37-23(21)34-22)12-15-6-8-20(36-35-15)17-7-5-14(24(27,28)29)11-18(17)25(30,31)32/h2-11H,12H2,1H3/p+1
InChIKeyDMDHKWVKTRMOBE-UHFFFAOYSA-O
MW533.43 g/mol
LogP5.90
Rot. Bonds4

About 2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(3-fluoro-2-methylphenyl)-5H-imidazo[4,5-c]pyridazin-2-ium

2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(3-fluoro-2-methylphenyl)-5H-imidazo[4,5-c]pyridazin-2-ium (PubChem CID 90966926) has the molecular formula C25H16F7N6+ and a molecular weight of 533.43 g/mol. Its IUPAC name is 2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(3-fluoro-2-methylphenyl)-5H-imidazo[4,5-c]pyridazin-2-ium.

Molecular Properties

Compound Name2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(3-fluoro-2-methylphenyl)-5H-imidazo[4,5-c]pyridazin-2-ium
PubChem CID90966926
Molecular FormulaC25H16F7N6+
Molecular Weight533.43 g/mol
Exact Mass533.13
IUPAC Name2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(3-fluoro-2-methylphenyl)-5H-imidazo[4,5-c]pyridazin-2-ium
SMILESCc1c(F)cccc1-c1nc2n[n+](Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)ccc2[nH]1
InChIInChI=1S/C25H15F7N6/c1-13-16(3-2-4-19(13)26)22-33-21-9-10-38(37-23(21)34-22)12-15-6-8-20(36-35-15)17-7-5-14(24(27,28)29)11-18(17)25(30,31)32/h2-11H,12H2,1H3/p+1
InChIKeyDMDHKWVKTRMOBE-UHFFFAOYSA-O
XLogP5.90
TPSA71.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.43
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(3-fluoro-2-methylphenyl)-5H-imidazo[4,5-c]pyridazin-2-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(3-fluoro-2-methylphenyl)-5H-imidazo[4,5-c]pyridazin-2-ium?
The IUPAC name of 2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(3-fluoro-2-methylphenyl)-5H-imidazo[4,5-c]pyridazin-2-ium (CID 90966926) is 2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(3-fluoro-2-methylphenyl)-5H-imidazo[4,5-c]pyridazin-2-ium.
What is the SMILES notation for 2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(3-fluoro-2-methylphenyl)-5H-imidazo[4,5-c]pyridazin-2-ium?
The canonical SMILES for 2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(3-fluoro-2-methylphenyl)-5H-imidazo[4,5-c]pyridazin-2-ium is Cc1c(F)cccc1-c1nc2n[n+](Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)ccc2[nH]1.
What is the InChIKey of 2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(3-fluoro-2-methylphenyl)-5H-imidazo[4,5-c]pyridazin-2-ium?
The InChIKey is DMDHKWVKTRMOBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H15F7N6/c1-13-16(3-2-4-19(13)26)22-33-21-9-10-38(37-23(21)34-22)12-15-6-8-20(36-35-15)17-7-5-14(24(27,28)29)11-18(17)25(30,31)32/h2-11H,12H2,1H3/p+1.
What are the key properties of 2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(3-fluoro-2-methylphenyl)-5H-imidazo[4,5-c]pyridazin-2-ium?
2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(3-fluoro-2-methylphenyl)-5H-imidazo[4,5-c]pyridazin-2-ium has a molecular weight of 533.43 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(3-fluoro-2-methylphenyl)-5H-imidazo[4,5-c]pyridazin-2-ium is sourced from PubChem (CID 90966926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).