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

C30H30BrN3O7 — CID 126096697

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

9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (PubChem CID 126096697) has the molecular formula C30H30BrN3O7 and a molecular weight of 624.49 g/mol. Its IUPAC name is 9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

Molecular Properties

• Compound Name: 9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• PubChem CID: 126096697
• Molecular Formula: C30H30BrN3O7
• Molecular Weight: 624.49 g/mol
• Exact Mass: 623.13
• IUPAC Name: 9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• SMILES: CN1C2=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/C30H30BrN3O7/c1-29(2)12-20-27(22(35)14-29)26(28-21(32(20)5)13-30(3,4)15-23(28)36)16-6-8-24(18(31)10-16)41-25-9-7-17(33(37)38)11-19(25)34(39)40/h6-11,26H,12-15H2,1-5H3
• InChIKey: MJWCIEMQQJJRCM-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 132.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.49
LogP ≤ 5	7.37
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]-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The IUPAC name of 9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (CID 126096697) is 9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

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

The canonical SMILES for 9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is CN1C2=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]-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The InChIKey is MJWCIEMQQJJRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrN3O7/c1-29(2)12-20-27(22(35)14-29)26(28-21(32(20)5)13-30(3,4)15-23(28)36)16-6-8-24(18(31)10-16)41-25-9-7-17(33(37)38)11-19(25)34(39)40/h6-11,26H,12-15H2,1-5H3.

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

9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione has a molecular weight of 624.49 g/mol, XLogP of 7.37, 5 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]-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 126096697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).