5-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-2,3,8-tris(trifluoromethyl)pyrazino[2,3-d]pyridazin-6-ium

C25H20F9N4+ — CID 170395575

IUPAC5-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-2,3,8-tris(trifluoromethyl)pyrazino[2,3-d]pyridazin-6-ium
SMILESCc1c(-c2c3nc(C(F)(F)F)c(C(F)(F)F)nc3c(C(F)(F)F)n[n+]2C)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C25H20F9N4/c1-11-12-8-6-7-9-13(12)15(22(2,3)4)10-14(11)18-16-17(19(23(26,27)28)37-38(18)5)36-21(25(32,33)34)20(35-16)24(29,30)31/h6-10H,1-5H3/q+1
InChIKeyQXJFRFPREUKULT-UHFFFAOYSA-N
MW547.45 g/mol
LogP7.33
Rot. Bonds1

About 5-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-2,3,8-tris(trifluoromethyl)pyrazino[2,3-d]pyridazin-6-ium

5-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-2,3,8-tris(trifluoromethyl)pyrazino[2,3-d]pyridazin-6-ium (PubChem CID 170395575) has the molecular formula C25H20F9N4+ and a molecular weight of 547.45 g/mol. Its IUPAC name is 5-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-2,3,8-tris(trifluoromethyl)pyrazino[2,3-d]pyridazin-6-ium.

Molecular Properties

Compound Name5-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-2,3,8-tris(trifluoromethyl)pyrazino[2,3-d]pyridazin-6-ium
PubChem CID170395575
Molecular FormulaC25H20F9N4+
Molecular Weight547.45 g/mol
Exact Mass547.15
IUPAC Name5-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-2,3,8-tris(trifluoromethyl)pyrazino[2,3-d]pyridazin-6-ium
SMILESCc1c(-c2c3nc(C(F)(F)F)c(C(F)(F)F)nc3c(C(F)(F)F)n[n+]2C)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C25H20F9N4/c1-11-12-8-6-7-9-13(12)15(22(2,3)4)10-14(11)18-16-17(19(23(26,27)28)37-38(18)5)36-21(25(32,33)34)20(35-16)24(29,30)31/h6-10H,1-5H3/q+1
InChIKeyQXJFRFPREUKULT-UHFFFAOYSA-N
XLogP7.33
TPSA42.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.45
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-2,3,8-tris(trifluoromethyl)pyrazino[2,3-d]pyridazin-6-ium?
The IUPAC name of 5-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-2,3,8-tris(trifluoromethyl)pyrazino[2,3-d]pyridazin-6-ium (CID 170395575) is 5-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-2,3,8-tris(trifluoromethyl)pyrazino[2,3-d]pyridazin-6-ium.
What is the SMILES notation for 5-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-2,3,8-tris(trifluoromethyl)pyrazino[2,3-d]pyridazin-6-ium?
The canonical SMILES for 5-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-2,3,8-tris(trifluoromethyl)pyrazino[2,3-d]pyridazin-6-ium is Cc1c(-c2c3nc(C(F)(F)F)c(C(F)(F)F)nc3c(C(F)(F)F)n[n+]2C)cc(C(C)(C)C)c2ccccc12.
What is the InChIKey of 5-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-2,3,8-tris(trifluoromethyl)pyrazino[2,3-d]pyridazin-6-ium?
The InChIKey is QXJFRFPREUKULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F9N4/c1-11-12-8-6-7-9-13(12)15(22(2,3)4)10-14(11)18-16-17(19(23(26,27)28)37-38(18)5)36-21(25(32,33)34)20(35-16)24(29,30)31/h6-10H,1-5H3/q+1.
What are the key properties of 5-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-2,3,8-tris(trifluoromethyl)pyrazino[2,3-d]pyridazin-6-ium?
5-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-2,3,8-tris(trifluoromethyl)pyrazino[2,3-d]pyridazin-6-ium has a molecular weight of 547.45 g/mol, XLogP of 7.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-2,3,8-tris(trifluoromethyl)pyrazino[2,3-d]pyridazin-6-ium is sourced from PubChem (CID 170395575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).