(3aR,6aR)-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-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C34H28Cl4N6O3 — CID 99655593

About (3aR,6aR)-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-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aR,6aR)-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-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 99655593) has the molecular formula C34H28Cl4N6O3 and a molecular weight of 710.45 g/mol. Its IUPAC name is (3aR,6aR)-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-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aR)-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-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 99655593
• Molecular Formula: C34H28Cl4N6O3
• Molecular Weight: 710.45 g/mol
• Exact Mass: 708.10
• IUPAC Name: (3aR,6aR)-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-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: Cc1cccc(C)c1N1C(=O)[C@@H]2N=NN(CC(=O)N3N=C4/C(=C/c5ccc(Cl)cc5Cl)CCC[C@H]4[C@H]3c3ccc(Cl)cc3Cl)[C@H]2C1=O
• InChI: InChI=1S/C34H28Cl4N6O3/c1-17-5-3-6-18(2)30(17)43-33(46)29-32(34(43)47)42(41-39-29)16-27(45)44-31(23-12-11-22(36)15-26(23)38)24-8-4-7-20(28(24)40-44)13-19-9-10-21(35)14-25(19)37/h3,5-6,9-15,24,29,31-32H,4,7-8,16H2,1-2H3/b20-13+/t24-,29-,31-,32-/m1/s1
• InChIKey: RLIKATWJJBOXFR-DFCRUXTGSA-N
• XLogP: 8.03
• TPSA: 98.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.45
LogP ≤ 5	8.03
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 (3aR,6aR)-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-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aR,6aR)-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-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 99655593) is (3aR,6aR)-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-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

What is the SMILES notation for (3aR,6aR)-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-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The canonical SMILES for (3aR,6aR)-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-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1cccc(C)c1N1C(=O)[C@@H]2N=NN(CC(=O)N3N=C4/C(=C/c5ccc(Cl)cc5Cl)CCC[C@H]4[C@H]3c3ccc(Cl)cc3Cl)[C@H]2C1=O.

What is the InChIKey of (3aR,6aR)-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-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The InChIKey is RLIKATWJJBOXFR-DFCRUXTGSA-N. The full InChI is InChI=1S/C34H28Cl4N6O3/c1-17-5-3-6-18(2)30(17)43-33(46)29-32(34(43)47)42(41-39-29)16-27(45)44-31(23-12-11-22(36)15-26(23)38)24-8-4-7-20(28(24)40-44)13-19-9-10-21(35)14-25(19)37/h3,5-6,9-15,24,29,31-32H,4,7-8,16H2,1-2H3/b20-13+/t24-,29-,31-,32-/m1/s1.

What are the key properties of (3aR,6aR)-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-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

(3aR,6aR)-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-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 710.45 g/mol, XLogP of 8.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-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-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 99655593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).