9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-10-propyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

C32H34BrN3O7 — CID 126093826

About 9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-10-propyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-10-propyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (PubChem CID 126093826) has the molecular formula C32H34BrN3O7 and a molecular weight of 652.54 g/mol. Its IUPAC name is 9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-10-propyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

Molecular Properties

• Compound Name: 9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-10-propyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• PubChem CID: 126093826
• Molecular Formula: C32H34BrN3O7
• Molecular Weight: 652.54 g/mol
• Exact Mass: 651.16
• IUPAC Name: 9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-10-propyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• SMILES: CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Br)c2)C2=C1CC(C)(C)CC2=O
• InChI: InChI=1S/C32H34BrN3O7/c1-6-11-34-22-14-31(2,3)16-24(37)29(22)28(30-23(34)15-32(4,5)17-25(30)38)18-7-9-26(20(33)12-18)43-27-10-8-19(35(39)40)13-21(27)36(41)42/h7-10,12-13,28H,6,11,14-17H2,1-5H3
• InChIKey: CQFOEDTWEITXDR-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 132.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.54
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	0
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-bromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-10-propyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The IUPAC name of 9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-10-propyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (CID 126093826) is 9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-10-propyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

What is the SMILES notation for 9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-10-propyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The canonical SMILES for 9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-10-propyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Br)c2)C2=C1CC(C)(C)CC2=O.

What is the InChIKey of 9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-10-propyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The InChIKey is CQFOEDTWEITXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34BrN3O7/c1-6-11-34-22-14-31(2,3)16-24(37)29(22)28(30-23(34)15-32(4,5)17-25(30)38)18-7-9-26(20(33)12-18)43-27-10-8-19(35(39)40)13-21(27)36(41)42/h7-10,12-13,28H,6,11,14-17H2,1-5H3.

What are the key properties of 9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-10-propyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-10-propyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione has a molecular weight of 652.54 g/mol, XLogP of 8.15, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-10-propyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 126093826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).