10-(4-chlorophenyl)-3,3,6,6-tetramethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

C29H29ClN2O4 — CID 46197195

About 10-(4-chlorophenyl)-3,3,6,6-tetramethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

10-(4-chlorophenyl)-3,3,6,6-tetramethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (PubChem CID 46197195) has the molecular formula C29H29ClN2O4 and a molecular weight of 505.01 g/mol. Its IUPAC name is 10-(4-chlorophenyl)-3,3,6,6-tetramethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

Molecular Properties

• Compound Name: 10-(4-chlorophenyl)-3,3,6,6-tetramethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• PubChem CID: 46197195
• Molecular Formula: C29H29ClN2O4
• Molecular Weight: 505.01 g/mol
• Exact Mass: 504.18
• IUPAC Name: 10-(4-chlorophenyl)-3,3,6,6-tetramethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• SMILES: CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H29ClN2O4/c1-28(2)13-21-26(23(33)15-28)25(17-5-9-20(10-6-17)32(35)36)27-22(14-29(3,4)16-24(27)34)31(21)19-11-7-18(30)8-12-19/h5-12,25H,13-16H2,1-4H3
• InChIKey: UKBDWIAAGCSJFF-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 80.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.01
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 10-(4-chlorophenyl)-3,3,6,6-tetramethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The IUPAC name of 10-(4-chlorophenyl)-3,3,6,6-tetramethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (CID 46197195) is 10-(4-chlorophenyl)-3,3,6,6-tetramethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

What is the SMILES notation for 10-(4-chlorophenyl)-3,3,6,6-tetramethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The canonical SMILES for 10-(4-chlorophenyl)-3,3,6,6-tetramethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 10-(4-chlorophenyl)-3,3,6,6-tetramethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The InChIKey is UKBDWIAAGCSJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O4/c1-28(2)13-21-26(23(33)15-28)25(17-5-9-20(10-6-17)32(35)36)27-22(14-29(3,4)16-24(27)34)31(21)19-11-7-18(30)8-12-19/h5-12,25H,13-16H2,1-4H3.

What are the key properties of 10-(4-chlorophenyl)-3,3,6,6-tetramethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

10-(4-chlorophenyl)-3,3,6,6-tetramethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione has a molecular weight of 505.01 g/mol, XLogP of 7.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4-chlorophenyl)-3,3,6,6-tetramethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 46197195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).