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

C36H24Cl3NO4 — CID 139246074

IUPACdimethyl (Z)-2-[4-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(2,7-dichlorofluoren-9-id-9-yl)but-2-enedioate
SMILESCOC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccccc2Cl)c2ccccc21)[c-]1c2cc(Cl)ccc2c2ccc(Cl)cc21
InChIInChI=1S/C36H24Cl3NO4/c1-43-35(41)33(32-28-19-23(37)13-15-26(28)27-16-14-24(38)20-29(27)32)34(36(42)44-2)40-18-17-21(25-8-4-6-10-31(25)40)11-12-22-7-3-5-9-30(22)39/h3-20H,1-2H3/b12-11+,34-33-
InChIKeyISVHUHJZMHONKI-BCUDEBDISA-N
MW640.95 g/mol
LogP9.00
Rot. Bonds6

About 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

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 (PubChem CID 139246074) has the molecular formula C36H24Cl3NO4 and a molecular weight of 640.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (Z)-2-[4-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(2,7-dichlorofluoren-9-id-9-yl)but-2-enedioate
PubChem CID139246074
Molecular FormulaC36H24Cl3NO4
Molecular Weight640.95 g/mol
Exact Mass639.08
IUPAC Namedimethyl (Z)-2-[4-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(2,7-dichlorofluoren-9-id-9-yl)but-2-enedioate
SMILESCOC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccccc2Cl)c2ccccc21)[c-]1c2cc(Cl)ccc2c2ccc(Cl)cc21
InChIInChI=1S/C36H24Cl3NO4/c1-43-35(41)33(32-28-19-23(37)13-15-26(28)27-16-14-24(38)20-29(27)32)34(36(42)44-2)40-18-17-21(25-8-4-6-10-31(25)40)11-12-22-7-3-5-9-30(22)39/h3-20H,1-2H3/b12-11+,34-33-
InChIKeyISVHUHJZMHONKI-BCUDEBDISA-N
XLogP9.00
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.95
LogP ≤ 59.00
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-[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-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate
CID 139246056
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-[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-dibromofluoren-9-id-9-yl)but-2-enedioate
CID 139246076
dimethyl (Z)-2-[4-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate
CID 139246078
dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-(2,4-dichlorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate
CID 139246080
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-[4-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(2,7-dichlorofluoren-9-id-9-yl)but-2-enedioate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccccc2Cl)c2ccccc21)[c-]1c2cc(Cl)ccc2c2ccc(Cl)cc21.
What is the InChIKey of 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?
The InChIKey is ISVHUHJZMHONKI-BCUDEBDISA-N. The full InChI is InChI=1S/C36H24Cl3NO4/c1-43-35(41)33(32-28-19-23(37)13-15-26(28)27-16-14-24(38)20-29(27)32)34(36(42)44-2)40-18-17-21(25-8-4-6-10-31(25)40)11-12-22-7-3-5-9-30(22)39/h3-20H,1-2H3/b12-11+,34-33-.
What are the key properties of 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?
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 has a molecular weight of 640.95 g/mol, XLogP of 9.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139246074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).