9-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

C34H35Br2F3N2O6 — CID 126098514

About 9-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

9-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (PubChem CID 126098514) has the molecular formula C34H35Br2F3N2O6 and a molecular weight of 784.46 g/mol. Its IUPAC name is 9-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

Molecular Properties

• Compound Name: 9-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• PubChem CID: 126098514
• Molecular Formula: C34H35Br2F3N2O6
• Molecular Weight: 784.46 g/mol
• Exact Mass: 782.08
• IUPAC Name: 9-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• SMILES: COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Br)cc(Br)c2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C2=C1CC(C)(C)CC2=O
• InChI: InChI=1S/C34H35Br2F3N2O6/c1-32(2)14-23-29(25(42)16-32)28(30-24(40(23)9-6-10-46-5)15-33(3,4)17-26(30)43)20-12-19(35)13-21(36)31(20)47-27-8-7-18(34(37,38)39)11-22(27)41(44)45/h7-8,11-13,28H,6,9-10,14-17H2,1-5H3
• InChIKey: VUXRFTSBSYWPNE-UHFFFAOYSA-N
• XLogP: 9.65
• TPSA: 98.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.46
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 9-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The IUPAC name of 9-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (CID 126098514) is 9-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

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

The canonical SMILES for 9-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Br)cc(Br)c2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C2=C1CC(C)(C)CC2=O.

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

The InChIKey is VUXRFTSBSYWPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35Br2F3N2O6/c1-32(2)14-23-29(25(42)16-32)28(30-24(40(23)9-6-10-46-5)15-33(3,4)17-26(30)43)20-12-19(35)13-21(36)31(20)47-27-8-7-18(34(37,38)39)11-22(27)41(44)45/h7-8,11-13,28H,6,9-10,14-17H2,1-5H3.

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

9-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione has a molecular weight of 784.46 g/mol, XLogP of 9.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 126098514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).