dimethyl 2',7'-dibromo-5-[(E)-2-(3,4-dichlorophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate

C36H23Br2Cl2NO4 — CID 139246129

About dimethyl 2',7'-dibromo-5-[(E)-2-(3,4-dichlorophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate

dimethyl 2',7'-dibromo-5-[(E)-2-(3,4-dichlorophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate (PubChem CID 139246129) has the molecular formula C36H23Br2Cl2NO4 and a molecular weight of 764.30 g/mol. Its IUPAC name is dimethyl 2',7'-dibromo-5-[(E)-2-(3,4-dichlorophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2',7'-dibromo-5-[(E)-2-(3,4-dichlorophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate
• PubChem CID: 139246129
• Molecular Formula: C36H23Br2Cl2NO4
• Molecular Weight: 764.30 g/mol
• Exact Mass: 760.94
• IUPAC Name: dimethyl 2',7'-dibromo-5-[(E)-2-(3,4-dichlorophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)C2(c3cc(Br)ccc3-c3ccc(Br)cc32)C2C=C(/C=C/c3ccc(Cl)c(Cl)c3)c3ccccc3N12
• InChI: InChI=1S/C36H23Br2Cl2NO4/c1-44-34(42)32-33(35(43)45-2)41-30-6-4-3-5-23(30)20(9-7-19-8-14-28(39)29(40)15-19)16-31(41)36(32)26-17-21(37)10-12-24(26)25-13-11-22(38)18-27(25)36/h3-18,31H,1-2H3/b9-7+
• InChIKey: ZVPZHSXLBCQOAH-VQHVLOKHSA-N
• XLogP: 9.38
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.30
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of dimethyl 2',7'-dibromo-5-[(E)-2-(3,4-dichlorophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate?

The IUPAC name of dimethyl 2',7'-dibromo-5-[(E)-2-(3,4-dichlorophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate (CID 139246129) is dimethyl 2',7'-dibromo-5-[(E)-2-(3,4-dichlorophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate.

What is the SMILES notation for dimethyl 2',7'-dibromo-5-[(E)-2-(3,4-dichlorophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate?

The canonical SMILES for dimethyl 2',7'-dibromo-5-[(E)-2-(3,4-dichlorophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(c3cc(Br)ccc3-c3ccc(Br)cc32)C2C=C(/C=C/c3ccc(Cl)c(Cl)c3)c3ccccc3N12.

What is the InChIKey of dimethyl 2',7'-dibromo-5-[(E)-2-(3,4-dichlorophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate?

The InChIKey is ZVPZHSXLBCQOAH-VQHVLOKHSA-N. The full InChI is InChI=1S/C36H23Br2Cl2NO4/c1-44-34(42)32-33(35(43)45-2)41-30-6-4-3-5-23(30)20(9-7-19-8-14-28(39)29(40)15-19)16-31(41)36(32)26-17-21(37)10-12-24(26)25-13-11-22(38)18-27(25)36/h3-18,31H,1-2H3/b9-7+.

What are the key properties of dimethyl 2',7'-dibromo-5-[(E)-2-(3,4-dichlorophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate?

dimethyl 2',7'-dibromo-5-[(E)-2-(3,4-dichlorophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate has a molecular weight of 764.30 g/mol, XLogP of 9.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2',7'-dibromo-5-[(E)-2-(3,4-dichlorophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate is sourced from PubChem (CID 139246129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).