dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate

C36H24Br2FNO4 — CID 139246070

About dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate

dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate (PubChem CID 139246070) has the molecular formula C36H24Br2FNO4 and a molecular weight of 713.40 g/mol. Its IUPAC name is dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate.

Molecular Properties

• Compound Name: dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate
• PubChem CID: 139246070
• Molecular Formula: C36H24Br2FNO4
• Molecular Weight: 713.40 g/mol
• Exact Mass: 711.01
• IUPAC Name: dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate
• SMILES: COC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccc(F)cc2)c2ccccc21)[c-]1c2cc(Br)ccc2c2ccc(Br)cc21
• InChI: InChI=1S/C36H24Br2FNO4/c1-43-35(41)33(32-29-19-23(37)11-15-27(29)28-16-12-24(38)20-30(28)32)34(36(42)44-2)40-18-17-22(26-5-3-4-6-31(26)40)10-7-21-8-13-25(39)14-9-21/h3-20H,1-2H3/b10-7+,34-33-
• InChIKey: HXEZHRDZOXLGSJ-HEANQSFSSA-N
• XLogP: 8.70
• TPSA: 56.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.40
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate?

The IUPAC name of dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate (CID 139246070) is dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate.

What is the SMILES notation for dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate?

The canonical SMILES for dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate is COC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccc(F)cc2)c2ccccc21)[c-]1c2cc(Br)ccc2c2ccc(Br)cc21.

What is the InChIKey of dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate?

The InChIKey is HXEZHRDZOXLGSJ-HEANQSFSSA-N. The full InChI is InChI=1S/C36H24Br2FNO4/c1-43-35(41)33(32-29-19-23(37)11-15-27(29)28-16-12-24(38)20-30(28)32)34(36(42)44-2)40-18-17-22(26-5-3-4-6-31(26)40)10-7-21-8-13-25(39)14-9-21/h3-20H,1-2H3/b10-7+,34-33-.

What are the key properties of dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate?

dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate has a molecular weight of 713.40 g/mol, XLogP of 8.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate is sourced from PubChem (CID 139246070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).