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

C29H27Br2N3O7 — CID 126087327

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

9-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione (PubChem CID 126087327) has the molecular formula C29H27Br2N3O7 and a molecular weight of 689.36 g/mol. Its IUPAC name is 9-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione.

Molecular Properties

• Compound Name: 9-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
• PubChem CID: 126087327
• Molecular Formula: C29H27Br2N3O7
• Molecular Weight: 689.36 g/mol
• Exact Mass: 687.02
• IUPAC Name: 9-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-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)C2c1cc(Br)c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(Br)c1
• InChI: InChI=1S/C29H27Br2N3O7/c1-28(2)10-18-25(21(35)12-28)24(26-19(32-18)11-29(3,4)13-22(26)36)14-7-16(30)27(17(31)8-14)41-23-6-5-15(33(37)38)9-20(23)34(39)40/h5-9,24,32H,10-13H2,1-4H3
• InChIKey: OQIMWQGWMLIXNM-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 141.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.36
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 9-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione?

The IUPAC name of 9-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione (CID 126087327) is 9-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione.

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

The canonical SMILES for 9-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-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)C2c1cc(Br)c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(Br)c1.

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

The InChIKey is OQIMWQGWMLIXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Br2N3O7/c1-28(2)10-18-25(21(35)12-28)24(26-19(32-18)11-29(3,4)13-22(26)36)14-7-16(30)27(17(31)8-14)41-23-6-5-15(33(37)38)9-20(23)34(39)40/h5-9,24,32H,10-13H2,1-4H3.

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

9-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione has a molecular weight of 689.36 g/mol, XLogP of 7.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione is sourced from PubChem (CID 126087327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).