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

C36H25Br2NO4 — CID 139246056

IUPACdimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate
SMILESCOC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccccc2)c2ccccc21)[c-]1c2cc(Br)ccc2c2ccc(Br)cc21
InChIInChI=1S/C36H25Br2NO4/c1-42-35(40)33(32-29-20-24(37)14-16-27(29)28-17-15-25(38)21-30(28)32)34(36(41)43-2)39-19-18-23(26-10-6-7-11-31(26)39)13-12-22-8-4-3-5-9-22/h3-21H,1-2H3/b13-12+,34-33-
InChIKeyBXBAUQJEDPSOAB-DCWFDAIMSA-N
MW695.41 g/mol
LogP8.56
Rot. Bonds6

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

dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate (PubChem CID 139246056) has the molecular formula C36H25Br2NO4 and a molecular weight of 695.41 g/mol. Its IUPAC name is dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-phenylethenyl]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-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate
PubChem CID139246056
Molecular FormulaC36H25Br2NO4
Molecular Weight695.41 g/mol
Exact Mass693.02
IUPAC Namedimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate
SMILESCOC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccccc2)c2ccccc21)[c-]1c2cc(Br)ccc2c2ccc(Br)cc21
InChIInChI=1S/C36H25Br2NO4/c1-42-35(40)33(32-29-20-24(37)14-16-27(29)28-17-15-25(38)21-30(28)32)34(36(41)43-2)39-19-18-23(26-10-6-7-11-31(26)39)13-12-22-8-4-3-5-9-22/h3-21H,1-2H3/b13-12+,34-33-
InChIKeyBXBAUQJEDPSOAB-DCWFDAIMSA-N
XLogP8.56
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.41
LogP ≤ 58.56
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'}

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Related Compounds

dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-(3-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate
CID 139246066
dimethyl (Z)-2-[4-[(E)-2-(3-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate
CID 139246068
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
dimethyl (Z)-2-[4-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate
CID 139246072
dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate
CID 139246054
dimethyl (Z)-2-(4-methoxycarbonylfluoren-9-id-9-yl)-3-[4-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate
CID 139246058
dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]but-2-enedioate
CID 139246060
dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]but-2-enedioate
CID 139246062
dimethyl (Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate
CID 139246064
dimethyl (Z)-2-[4-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(2,7-dichlorofluoren-9-id-9-yl)but-2-enedioate
CID 139246074
dimethyl (Z)-2-[4-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(2,7-dibromofluoren-9-id-9-yl)but-2-enedioate
CID 139246076
dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-(2,4-dichlorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate
CID 139246082

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-phenylethenyl]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-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate (CID 139246056) is dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-phenylethenyl]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-phenylethenyl]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-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate is COC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccccc2)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-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate?
The InChIKey is BXBAUQJEDPSOAB-DCWFDAIMSA-N. The full InChI is InChI=1S/C36H25Br2NO4/c1-42-35(40)33(32-29-20-24(37)14-16-27(29)28-17-15-25(38)21-30(28)32)34(36(41)43-2)39-19-18-23(26-10-6-7-11-31(26)39)13-12-22-8-4-3-5-9-22/h3-21H,1-2H3/b13-12+,34-33-.
What are the key properties of dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate?
dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate has a molecular weight of 695.41 g/mol, XLogP of 8.56, 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-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate is sourced from PubChem (CID 139246056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).