1,3,8,10-tetrakis(4-chlorophenyl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione

C46H28Cl4N2O2 — CID 139320969

About 1,3,8,10-tetrakis(4-chlorophenyl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione

1,3,8,10-tetrakis(4-chlorophenyl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione (PubChem CID 139320969) has the molecular formula C46H28Cl4N2O2 and a molecular weight of 782.55 g/mol. Its IUPAC name is 1,3,8,10-tetrakis(4-chlorophenyl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione.

Molecular Properties

• Compound Name: 1,3,8,10-tetrakis(4-chlorophenyl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione
• PubChem CID: 139320969
• Molecular Formula: C46H28Cl4N2O2
• Molecular Weight: 782.55 g/mol
• Exact Mass: 780.09
• IUPAC Name: 1,3,8,10-tetrakis(4-chlorophenyl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione
• SMILES: Cn1c2cc3c(=O)c4c(-c5ccc(Cl)cc5)cc(-c5ccc(Cl)cc5)cc4n(C)c3cc2c(=O)c2c(-c3ccc(Cl)cc3)cc(-c3ccc(Cl)cc3)cc21
• InChI: InChI=1S/C46H28Cl4N2O2/c1-51-39-23-38-40(52(2)42-22-30(26-5-13-32(48)14-6-26)20-36(44(42)46(38)54)28-9-17-34(50)18-10-28)24-37(39)45(53)43-35(27-7-15-33(49)16-8-27)19-29(21-41(43)51)25-3-11-31(47)12-4-25/h3-24H,1-2H3
• InChIKey: KLFCUTCUXVGBRY-UHFFFAOYSA-N
• XLogP: 12.98
• TPSA: 44.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.55
LogP ≤ 5	12.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3,8,10-tetrakis(4-chlorophenyl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione?

The IUPAC name of 1,3,8,10-tetrakis(4-chlorophenyl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione (CID 139320969) is 1,3,8,10-tetrakis(4-chlorophenyl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione.

What is the SMILES notation for 1,3,8,10-tetrakis(4-chlorophenyl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione?

The canonical SMILES for 1,3,8,10-tetrakis(4-chlorophenyl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione is Cn1c2cc3c(=O)c4c(-c5ccc(Cl)cc5)cc(-c5ccc(Cl)cc5)cc4n(C)c3cc2c(=O)c2c(-c3ccc(Cl)cc3)cc(-c3ccc(Cl)cc3)cc21.

What is the InChIKey of 1,3,8,10-tetrakis(4-chlorophenyl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione?

The InChIKey is KLFCUTCUXVGBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28Cl4N2O2/c1-51-39-23-38-40(52(2)42-22-30(26-5-13-32(48)14-6-26)20-36(44(42)46(38)54)28-9-17-34(50)18-10-28)24-37(39)45(53)43-35(27-7-15-33(49)16-8-27)19-29(21-41(43)51)25-3-11-31(47)12-4-25/h3-24H,1-2H3.

What are the key properties of 1,3,8,10-tetrakis(4-chlorophenyl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione?

1,3,8,10-tetrakis(4-chlorophenyl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione has a molecular weight of 782.55 g/mol, XLogP of 12.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,8,10-tetrakis(4-chlorophenyl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione is sourced from PubChem (CID 139320969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).