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

C36H23Br2Cl2NO4 — CID 139246088

IUPACdimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-(3,4-dichlorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate
SMILESCOC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccc(Cl)c(Cl)c2)c2ccccc21)[c-]1c2cc(Br)ccc2c2ccc(Br)cc21
InChIInChI=1S/C36H23Br2Cl2NO4/c1-44-35(42)33(32-27-18-22(37)10-12-25(27)26-13-11-23(38)19-28(26)32)34(36(43)45-2)41-16-15-21(24-5-3-4-6-31(24)41)9-7-20-8-14-29(39)30(40)17-20/h3-19H,1-2H3/b9-7+,34-33-
InChIKeyVSTLAISMLXURTC-JMYVMMIFSA-N
MW764.30 g/mol
LogP9.87
Rot. Bonds6

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

dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-(3,4-dichlorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate (PubChem CID 139246088) has the molecular formula C36H23Br2Cl2NO4 and a molecular weight of 764.30 g/mol. Its IUPAC name is dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-(3,4-dichlorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-(3,4-dichlorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate
PubChem CID139246088
Molecular FormulaC36H23Br2Cl2NO4
Molecular Weight764.30 g/mol
Exact Mass760.94
IUPAC Namedimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-(3,4-dichlorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate
SMILESCOC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccc(Cl)c(Cl)c2)c2ccccc21)[c-]1c2cc(Br)ccc2c2ccc(Br)cc21
InChIInChI=1S/C36H23Br2Cl2NO4/c1-44-35(42)33(32-27-18-22(37)10-12-25(27)26-13-11-23(38)19-28(26)32)34(36(43)45-2)41-16-15-21(24-5-3-4-6-31(24)41)9-7-20-8-14-29(39)30(40)17-20/h3-19H,1-2H3/b9-7+,34-33-
InChIKeyVSTLAISMLXURTC-JMYVMMIFSA-N
XLogP9.87
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.30
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate (CID 139246088) is dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate is COC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccc(Cl)c(Cl)c2)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-(3,4-dichlorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate?
The InChIKey is VSTLAISMLXURTC-JMYVMMIFSA-N. The full InChI is InChI=1S/C36H23Br2Cl2NO4/c1-44-35(42)33(32-27-18-22(37)10-12-25(27)26-13-11-23(38)19-28(26)32)34(36(43)45-2)41-16-15-21(24-5-3-4-6-31(24)41)9-7-20-8-14-29(39)30(40)17-20/h3-19H,1-2H3/b9-7+,34-33-.
What are the key properties of dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-(3,4-dichlorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate?
dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-(3,4-dichlorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate has a molecular weight of 764.30 g/mol, XLogP of 9.87, 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-(3,4-dichlorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate is sourced from PubChem (CID 139246088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).