3,3,6,6-tetramethyl-9-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione

C30H29F3N2O5 — CID 126088996

About 3,3,6,6-tetramethyl-9-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione

3,3,6,6-tetramethyl-9-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione (PubChem CID 126088996) has the molecular formula C30H29F3N2O5 and a molecular weight of 554.57 g/mol. Its IUPAC name is 3,3,6,6-tetramethyl-9-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione.

Molecular Properties

• Compound Name: 3,3,6,6-tetramethyl-9-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione
• PubChem CID: 126088996
• Molecular Formula: C30H29F3N2O5
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.20
• IUPAC Name: 3,3,6,6-tetramethyl-9-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione
• SMILES: CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C30H29F3N2O5/c1-28(2)12-18-26(21(36)14-28)25(27-19(34-18)13-29(3,4)15-22(27)37)17-7-5-6-8-23(17)40-24-10-9-16(30(31,32)33)11-20(24)35(38)39/h5-11,25,34H,12-15H2,1-4H3
• InChIKey: QLMCKDISEKHYRA-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 98.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3,6,6-tetramethyl-9-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione?

The IUPAC name of 3,3,6,6-tetramethyl-9-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione (CID 126088996) is 3,3,6,6-tetramethyl-9-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione.

What is the SMILES notation for 3,3,6,6-tetramethyl-9-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione?

The canonical SMILES for 3,3,6,6-tetramethyl-9-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione is CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].

What is the InChIKey of 3,3,6,6-tetramethyl-9-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione?

The InChIKey is QLMCKDISEKHYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O5/c1-28(2)12-18-26(21(36)14-28)25(27-19(34-18)13-29(3,4)15-22(27)37)17-7-5-6-8-23(17)40-24-10-9-16(30(31,32)33)11-20(24)35(38)39/h5-11,25,34H,12-15H2,1-4H3.

What are the key properties of 3,3,6,6-tetramethyl-9-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione?

3,3,6,6-tetramethyl-9-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione has a molecular weight of 554.57 g/mol, XLogP of 7.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,6,6-tetramethyl-9-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione is sourced from PubChem (CID 126088996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).