(3aS,6aS)-3-[2-[(3S,3aS,7E)-3-(2,4-dichlorophenyl)-7-[(2,4-dichlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C36H26Cl4N6O3 — CID 99655602

About (3aS,6aS)-3-[2-[(3S,3aS,7E)-3-(2,4-dichlorophenyl)-7-[(2,4-dichlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aS,6aS)-3-[2-[(3S,3aS,7E)-3-(2,4-dichlorophenyl)-7-[(2,4-dichlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 99655602) has the molecular formula C36H26Cl4N6O3 and a molecular weight of 732.46 g/mol. Its IUPAC name is (3aS,6aS)-3-[2-[(3S,3aS,7E)-3-(2,4-dichlorophenyl)-7-[(2,4-dichlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aS)-3-[2-[(3S,3aS,7E)-3-(2,4-dichlorophenyl)-7-[(2,4-dichlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 99655602
• Molecular Formula: C36H26Cl4N6O3
• Molecular Weight: 732.46 g/mol
• Exact Mass: 730.08
• IUPAC Name: (3aS,6aS)-3-[2-[(3S,3aS,7E)-3-(2,4-dichlorophenyl)-7-[(2,4-dichlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: O=C1[C@H]2N=NN(CC(=O)N3N=C4/C(=C/c5ccc(Cl)cc5Cl)CCC[C@H]4[C@H]3c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1cccc2ccccc12
• InChI: InChI=1S/C36H26Cl4N6O3/c37-22-12-11-20(27(39)16-22)15-21-7-3-9-26-31(21)42-46(33(26)25-14-13-23(38)17-28(25)40)30(47)18-44-34-32(41-43-44)35(48)45(36(34)49)29-10-4-6-19-5-1-2-8-24(19)29/h1-2,4-6,8,10-17,26,32-34H,3,7,9,18H2/b21-15+/t26-,32+,33-,34+/m1/s1
• InChIKey: LZSGZGAFZWGYAC-JBDCIGSUSA-N
• XLogP: 8.57
• TPSA: 98.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.46
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3-[2-[(3S,3aS,7E)-3-(2,4-dichlorophenyl)-7-[(2,4-dichlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aS,6aS)-3-[2-[(3S,3aS,7E)-3-(2,4-dichlorophenyl)-7-[(2,4-dichlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 99655602) is (3aS,6aS)-3-[2-[(3S,3aS,7E)-3-(2,4-dichlorophenyl)-7-[(2,4-dichlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

What is the SMILES notation for (3aS,6aS)-3-[2-[(3S,3aS,7E)-3-(2,4-dichlorophenyl)-7-[(2,4-dichlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The canonical SMILES for (3aS,6aS)-3-[2-[(3S,3aS,7E)-3-(2,4-dichlorophenyl)-7-[(2,4-dichlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is O=C1[C@H]2N=NN(CC(=O)N3N=C4/C(=C/c5ccc(Cl)cc5Cl)CCC[C@H]4[C@H]3c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1cccc2ccccc12.

What is the InChIKey of (3aS,6aS)-3-[2-[(3S,3aS,7E)-3-(2,4-dichlorophenyl)-7-[(2,4-dichlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The InChIKey is LZSGZGAFZWGYAC-JBDCIGSUSA-N. The full InChI is InChI=1S/C36H26Cl4N6O3/c37-22-12-11-20(27(39)16-22)15-21-7-3-9-26-31(21)42-46(33(26)25-14-13-23(38)17-28(25)40)30(47)18-44-34-32(41-43-44)35(48)45(36(34)49)29-10-4-6-19-5-1-2-8-24(19)29/h1-2,4-6,8,10-17,26,32-34H,3,7,9,18H2/b21-15+/t26-,32+,33-,34+/m1/s1.

What are the key properties of (3aS,6aS)-3-[2-[(3S,3aS,7E)-3-(2,4-dichlorophenyl)-7-[(2,4-dichlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

(3aS,6aS)-3-[2-[(3S,3aS,7E)-3-(2,4-dichlorophenyl)-7-[(2,4-dichlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 732.46 g/mol, XLogP of 8.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-3-[2-[(3S,3aS,7E)-3-(2,4-dichlorophenyl)-7-[(2,4-dichlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 99655602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).