12-(4-chlorophenyl)-9-hydroxy-3,3-dimethyl-2,4,5,12-tetrahydrobenzo[b]acridine-1,6,11-trione;12-(4-chlorophenyl)-5-methyl-2,3,4,12-tetrahydrobenzo[b]acridine-1,6,11-trione;4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzoic acid

C73H55Cl2N3O12 — CID 144558558

About 12-(4-chlorophenyl)-9-hydroxy-3,3-dimethyl-2,4,5,12-tetrahydrobenzo[b]acridine-1,6,11-trione;12-(4-chlorophenyl)-5-methyl-2,3,4,12-tetrahydrobenzo[b]acridine-1,6,11-trione;4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzoic acid

12-(4-chlorophenyl)-9-hydroxy-3,3-dimethyl-2,4,5,12-tetrahydrobenzo[b]acridine-1,6,11-trione;12-(4-chlorophenyl)-5-methyl-2,3,4,12-tetrahydrobenzo[b]acridine-1,6,11-trione;4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzoic acid (PubChem CID 144558558) has the molecular formula C73H55Cl2N3O12 and a molecular weight of 1237.16 g/mol. Its IUPAC name is 12-(4-chlorophenyl)-9-hydroxy-3,3-dimethyl-2,4,5,12-tetrahydrobenzo[b]acridine-1,6,11-trione;12-(4-chlorophenyl)-5-methyl-2,3,4,12-tetrahydrobenzo[b]acridine-1,6,11-trione;4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzoic acid.

Molecular Properties

• Compound Name: 12-(4-chlorophenyl)-9-hydroxy-3,3-dimethyl-2,4,5,12-tetrahydrobenzo[b]acridine-1,6,11-trione;12-(4-chlorophenyl)-5-methyl-2,3,4,12-tetrahydrobenzo[b]acridine-1,6,11-trione;4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzoic acid
• PubChem CID: 144558558
• Molecular Formula: C73H55Cl2N3O12
• Molecular Weight: 1237.16 g/mol
• Exact Mass: 1235.32
• IUPAC Name: 12-(4-chlorophenyl)-9-hydroxy-3,3-dimethyl-2,4,5,12-tetrahydrobenzo[b]acridine-1,6,11-trione;12-(4-chlorophenyl)-5-methyl-2,3,4,12-tetrahydrobenzo[b]acridine-1,6,11-trione;4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzoic acid
• SMILES: CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3cc(O)ccc3C1=O)C2c1ccc(Cl)cc1.CN1C2=C(C(=O)CCC2)C(c2ccc(Cl)cc2)C2=C1C(=O)c1ccccc1C2=O.O=C1CCCC2=C1C(c1ccc(C(=O)O)cc1)C1=C(N2)C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C25H20ClNO4.C24H18ClNO3.C24H17NO5/c1-25(2)10-17-20(18(29)11-25)19(12-3-5-13(26)6-4-12)21-22(27-17)24(31)15-8-7-14(28)9-16(15)23(21)30;1-26-17-7-4-8-18(27)20(17)19(13-9-11-14(25)12-10-13)21-22(26)24(29)16-6-3-2-5-15(16)23(21)28;26-17-7-3-6-16-19(17)18(12-8-10-13(11-9-12)24(29)30)20-21(25-16)23(28)15-5-2-1-4-14(15)22(20)27/h3-9,19,27-28H,10-11H2,1-2H3;2-3,5-6,9-12,19H,4,7-8H2,1H3;1-2,4-5,8-11,18,25H,3,6-7H2,(H,29,30)
• InChIKey: RPLSHGJZKBGNBZ-UHFFFAOYSA-N
• XLogP: 12.83
• TPSA: 238.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1237.16
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-(4-chlorophenyl)-9-hydroxy-3,3-dimethyl-2,4,5,12-tetrahydrobenzo[b]acridine-1,6,11-trione;12-(4-chlorophenyl)-5-methyl-2,3,4,12-tetrahydrobenzo[b]acridine-1,6,11-trione;4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzoic acid?

The IUPAC name of 12-(4-chlorophenyl)-9-hydroxy-3,3-dimethyl-2,4,5,12-tetrahydrobenzo[b]acridine-1,6,11-trione;12-(4-chlorophenyl)-5-methyl-2,3,4,12-tetrahydrobenzo[b]acridine-1,6,11-trione;4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzoic acid (CID 144558558) is 12-(4-chlorophenyl)-9-hydroxy-3,3-dimethyl-2,4,5,12-tetrahydrobenzo[b]acridine-1,6,11-trione;12-(4-chlorophenyl)-5-methyl-2,3,4,12-tetrahydrobenzo[b]acridine-1,6,11-trione;4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzoic acid.

What is the SMILES notation for 12-(4-chlorophenyl)-9-hydroxy-3,3-dimethyl-2,4,5,12-tetrahydrobenzo[b]acridine-1,6,11-trione;12-(4-chlorophenyl)-5-methyl-2,3,4,12-tetrahydrobenzo[b]acridine-1,6,11-trione;4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzoic acid?

The canonical SMILES for 12-(4-chlorophenyl)-9-hydroxy-3,3-dimethyl-2,4,5,12-tetrahydrobenzo[b]acridine-1,6,11-trione;12-(4-chlorophenyl)-5-methyl-2,3,4,12-tetrahydrobenzo[b]acridine-1,6,11-trione;4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzoic acid is CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3cc(O)ccc3C1=O)C2c1ccc(Cl)cc1.CN1C2=C(C(=O)CCC2)C(c2ccc(Cl)cc2)C2=C1C(=O)c1ccccc1C2=O.O=C1CCCC2=C1C(c1ccc(C(=O)O)cc1)C1=C(N2)C(=O)c2ccccc2C1=O.

What is the InChIKey of 12-(4-chlorophenyl)-9-hydroxy-3,3-dimethyl-2,4,5,12-tetrahydrobenzo[b]acridine-1,6,11-trione;12-(4-chlorophenyl)-5-methyl-2,3,4,12-tetrahydrobenzo[b]acridine-1,6,11-trione;4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzoic acid?

The InChIKey is RPLSHGJZKBGNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO4.C24H18ClNO3.C24H17NO5/c1-25(2)10-17-20(18(29)11-25)19(12-3-5-13(26)6-4-12)21-22(27-17)24(31)15-8-7-14(28)9-16(15)23(21)30;1-26-17-7-4-8-18(27)20(17)19(13-9-11-14(25)12-10-13)21-22(26)24(29)16-6-3-2-5-15(16)23(21)28;26-17-7-3-6-16-19(17)18(12-8-10-13(11-9-12)24(29)30)20-21(25-16)23(28)15-5-2-1-4-14(15)22(20)27/h3-9,19,27-28H,10-11H2,1-2H3;2-3,5-6,9-12,19H,4,7-8H2,1H3;1-2,4-5,8-11,18,25H,3,6-7H2,(H,29,30).

What are the key properties of 12-(4-chlorophenyl)-9-hydroxy-3,3-dimethyl-2,4,5,12-tetrahydrobenzo[b]acridine-1,6,11-trione;12-(4-chlorophenyl)-5-methyl-2,3,4,12-tetrahydrobenzo[b]acridine-1,6,11-trione;4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzoic acid?

12-(4-chlorophenyl)-9-hydroxy-3,3-dimethyl-2,4,5,12-tetrahydrobenzo[b]acridine-1,6,11-trione;12-(4-chlorophenyl)-5-methyl-2,3,4,12-tetrahydrobenzo[b]acridine-1,6,11-trione;4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzoic acid has a molecular weight of 1237.16 g/mol, XLogP of 12.83, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-chlorophenyl)-9-hydroxy-3,3-dimethyl-2,4,5,12-tetrahydrobenzo[b]acridine-1,6,11-trione;12-(4-chlorophenyl)-5-methyl-2,3,4,12-tetrahydrobenzo[b]acridine-1,6,11-trione;4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzoic acid is sourced from PubChem (CID 144558558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).