(1R,2S)-4-bromo-2-(2-bromo-3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydroindene

C34H32Br2O6 — CID 90699178

About (1R,2S)-4-bromo-2-(2-bromo-3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydroindene

(1R,2S)-4-bromo-2-(2-bromo-3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydroindene (PubChem CID 90699178) has the molecular formula C34H32Br2O6 and a molecular weight of 696.43 g/mol. Its IUPAC name is (1R,2S)-4-bromo-2-(2-bromo-3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydroindene.

Molecular Properties

• Compound Name: (1R,2S)-4-bromo-2-(2-bromo-3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydroindene
• PubChem CID: 90699178
• Molecular Formula: C34H32Br2O6
• Molecular Weight: 696.43 g/mol
• Exact Mass: 694.06
• IUPAC Name: (1R,2S)-4-bromo-2-(2-bromo-3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydroindene
• SMILES: COc1ccc(C=C2c3c(Br)c(OC)cc(OC)c3[C@@H](c3ccc(OC)cc3)[C@@H]2c2cc(OC)cc(OC)c2Br)cc1
• InChI: InChI=1S/C34H32Br2O6/c1-37-21-11-7-19(8-12-21)15-24-30(25-16-23(39-3)17-27(41-5)33(25)35)29(20-9-13-22(38-2)14-10-20)32-26(40-4)18-28(42-6)34(36)31(24)32/h7-18,29-30H,1-6H3/t29-,30-/m0/s1
• InChIKey: XJHOYBAPLLYOMD-KYJUHHDHSA-N
• XLogP: 8.73
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.43
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-4-bromo-2-(2-bromo-3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydroindene?

The IUPAC name of (1R,2S)-4-bromo-2-(2-bromo-3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydroindene (CID 90699178) is (1R,2S)-4-bromo-2-(2-bromo-3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydroindene.

What is the SMILES notation for (1R,2S)-4-bromo-2-(2-bromo-3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydroindene?

The canonical SMILES for (1R,2S)-4-bromo-2-(2-bromo-3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydroindene is COc1ccc(C=C2c3c(Br)c(OC)cc(OC)c3[C@@H](c3ccc(OC)cc3)[C@@H]2c2cc(OC)cc(OC)c2Br)cc1.

What is the InChIKey of (1R,2S)-4-bromo-2-(2-bromo-3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydroindene?

The InChIKey is XJHOYBAPLLYOMD-KYJUHHDHSA-N. The full InChI is InChI=1S/C34H32Br2O6/c1-37-21-11-7-19(8-12-21)15-24-30(25-16-23(39-3)17-27(41-5)33(25)35)29(20-9-13-22(38-2)14-10-20)32-26(40-4)18-28(42-6)34(36)31(24)32/h7-18,29-30H,1-6H3/t29-,30-/m0/s1.

What are the key properties of (1R,2S)-4-bromo-2-(2-bromo-3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydroindene?

(1R,2S)-4-bromo-2-(2-bromo-3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydroindene has a molecular weight of 696.43 g/mol, XLogP of 8.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-4-bromo-2-(2-bromo-3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydroindene is sourced from PubChem (CID 90699178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).