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

C36H24Br2ClNO4 — CID 139246076

IUPACdimethyl (Z)-2-[4-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(2,7-dibromofluoren-9-id-9-yl)but-2-enedioate
SMILESCOC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccccc2Cl)c2ccccc21)[c-]1c2cc(Br)ccc2c2ccc(Br)cc21
InChIInChI=1S/C36H24Br2ClNO4/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-
InChIKeyHTNDJADGVFBHHF-BCUDEBDISA-N
MW729.85 g/mol
LogP9.22
Rot. Bonds6

About 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

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 (PubChem CID 139246076) has the molecular formula C36H24Br2ClNO4 and a molecular weight of 729.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (Z)-2-[4-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(2,7-dibromofluoren-9-id-9-yl)but-2-enedioate
PubChem CID139246076
Molecular FormulaC36H24Br2ClNO4
Molecular Weight729.85 g/mol
Exact Mass726.98
IUPAC Namedimethyl (Z)-2-[4-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(2,7-dibromofluoren-9-id-9-yl)but-2-enedioate
SMILESCOC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccccc2Cl)c2ccccc21)[c-]1c2cc(Br)ccc2c2ccc(Br)cc21
InChIInChI=1S/C36H24Br2ClNO4/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-
InChIKeyHTNDJADGVFBHHF-BCUDEBDISA-N
XLogP9.22
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.85
LogP ≤ 59.22
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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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-dibromofluoren-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-dibromofluoren-9-id-9-yl)but-2-enedioate (CID 139246076) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccccc2Cl)c2ccccc21)[c-]1c2cc(Br)ccc2c2ccc(Br)cc21.
What is the InChIKey of 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?
The InChIKey is HTNDJADGVFBHHF-BCUDEBDISA-N. The full InChI is InChI=1S/C36H24Br2ClNO4/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-dibromofluoren-9-id-9-yl)but-2-enedioate?
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 has a molecular weight of 729.85 g/mol, XLogP of 9.22, 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-dibromofluoren-9-id-9-yl)but-2-enedioate is sourced from PubChem (CID 139246076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).