(1S,2S,3aR,4R,9bR)-1,6,8-trichloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline

C24H18Cl3N3O4S — CID 98052958

About (1S,2S,3aR,4R,9bR)-1,6,8-trichloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline

(1S,2S,3aR,4R,9bR)-1,6,8-trichloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline (PubChem CID 98052958) has the molecular formula C24H18Cl3N3O4S and a molecular weight of 550.85 g/mol. Its IUPAC name is (1S,2S,3aR,4R,9bR)-1,6,8-trichloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (1S,2S,3aR,4R,9bR)-1,6,8-trichloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
• PubChem CID: 98052958
• Molecular Formula: C24H18Cl3N3O4S
• Molecular Weight: 550.85 g/mol
• Exact Mass: 549.01
• IUPAC Name: (1S,2S,3aR,4R,9bR)-1,6,8-trichloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
• SMILES: O=[N+]([O-])c1ccc([C@@H]2Nc3c(Cl)cc(Cl)cc3[C@@H]3[C@H](Cl)[C@@H](Sc4ccccc4[N+](=O)[O-])C[C@H]32)cc1
• InChI: InChI=1S/C24H18Cl3N3O4S/c25-13-9-15-21-16(11-20(22(21)27)35-19-4-2-1-3-18(19)30(33)34)23(28-24(15)17(26)10-13)12-5-7-14(8-6-12)29(31)32/h1-10,16,20-23,28H,11H2/t16-,20+,21+,22-,23+/m1/s1
• InChIKey: VDAIXJBXHUVLFU-XVAAYUMESA-N
• XLogP: 7.85
• TPSA: 98.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.85
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 (1S,2S,3aR,4R,9bR)-1,6,8-trichloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

The IUPAC name of (1S,2S,3aR,4R,9bR)-1,6,8-trichloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline (CID 98052958) is (1S,2S,3aR,4R,9bR)-1,6,8-trichloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline.

What is the SMILES notation for (1S,2S,3aR,4R,9bR)-1,6,8-trichloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

The canonical SMILES for (1S,2S,3aR,4R,9bR)-1,6,8-trichloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline is O=[N+]([O-])c1ccc([C@@H]2Nc3c(Cl)cc(Cl)cc3[C@@H]3[C@H](Cl)[C@@H](Sc4ccccc4[N+](=O)[O-])C[C@H]32)cc1.

What is the InChIKey of (1S,2S,3aR,4R,9bR)-1,6,8-trichloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

The InChIKey is VDAIXJBXHUVLFU-XVAAYUMESA-N. The full InChI is InChI=1S/C24H18Cl3N3O4S/c25-13-9-15-21-16(11-20(22(21)27)35-19-4-2-1-3-18(19)30(33)34)23(28-24(15)17(26)10-13)12-5-7-14(8-6-12)29(31)32/h1-10,16,20-23,28H,11H2/t16-,20+,21+,22-,23+/m1/s1.

What are the key properties of (1S,2S,3aR,4R,9bR)-1,6,8-trichloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

(1S,2S,3aR,4R,9bR)-1,6,8-trichloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline has a molecular weight of 550.85 g/mol, XLogP of 7.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3aR,4R,9bR)-1,6,8-trichloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline is sourced from PubChem (CID 98052958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).