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

C32H23BrCl4N6O3 — CID 99693506

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

(3aR,6aR)-3-[2-[(3S,3aR,7E)-3-(2,4-dichlorophenyl)-7-[(2,4-dichlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(3-bromophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 99693506) has the molecular formula C32H23BrCl4N6O3 and a molecular weight of 761.29 g/mol. Its IUPAC name is (3aR,6aR)-3-[2-[(3S,3aR,7E)-3-(2,4-dichlorophenyl)-7-[(2,4-dichlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(3-bromophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aR)-3-[2-[(3S,3aR,7E)-3-(2,4-dichlorophenyl)-7-[(2,4-dichlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(3-bromophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 99693506
• Molecular Formula: C32H23BrCl4N6O3
• Molecular Weight: 761.29 g/mol
• Exact Mass: 757.98
• IUPAC Name: (3aR,6aR)-3-[2-[(3S,3aR,7E)-3-(2,4-dichlorophenyl)-7-[(2,4-dichlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(3-bromophenyl)-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)N1c1cccc(Br)c1
• InChI: InChI=1S/C32H23BrCl4N6O3/c33-18-4-2-5-21(12-18)42-31(45)28-30(32(42)46)41(40-38-28)15-26(44)43-29(22-10-9-20(35)14-25(22)37)23-6-1-3-17(27(23)39-43)11-16-7-8-19(34)13-24(16)36/h2,4-5,7-14,23,28-30H,1,3,6,15H2/b17-11+/t23-,28+,29+,30+/m0/s1
• InChIKey: UULLKHIDTKCQAW-SXPVYUOFSA-N
• XLogP: 8.18
• TPSA: 98.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.29
LogP ≤ 5	8.18
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,3aR,7E)-3-(2,4-dichlorophenyl)-7-[(2,4-dichlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(3-bromophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aR,6aR)-3-[2-[(3S,3aR,7E)-3-(2,4-dichlorophenyl)-7-[(2,4-dichlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(3-bromophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 99693506) is (3aR,6aR)-3-[2-[(3S,3aR,7E)-3-(2,4-dichlorophenyl)-7-[(2,4-dichlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(3-bromophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aR,6aR)-3-[2-[(3S,3aR,7E)-3-(2,4-dichlorophenyl)-7-[(2,4-dichlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(3-bromophenyl)-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)N1c1cccc(Br)c1.

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

The InChIKey is UULLKHIDTKCQAW-SXPVYUOFSA-N. The full InChI is InChI=1S/C32H23BrCl4N6O3/c33-18-4-2-5-21(12-18)42-31(45)28-30(32(42)46)41(40-38-28)15-26(44)43-29(22-10-9-20(35)14-25(22)37)23-6-1-3-17(27(23)39-43)11-16-7-8-19(34)13-24(16)36/h2,4-5,7-14,23,28-30H,1,3,6,15H2/b17-11+/t23-,28+,29+,30+/m0/s1.

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

(3aR,6aR)-3-[2-[(3S,3aR,7E)-3-(2,4-dichlorophenyl)-7-[(2,4-dichlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(3-bromophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 761.29 g/mol, XLogP of 8.18, 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,3aR,7E)-3-(2,4-dichlorophenyl)-7-[(2,4-dichlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(3-bromophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 99693506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).