About dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-(2-nitrophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate
dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-(2-nitrophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate (PubChem CID 139246098) has the molecular formula C36H24Br2N2O6
and a molecular weight of 740.40 g/mol. Its IUPAC name is dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-(2-nitrophenyl)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-(2-nitrophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate |
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| PubChem CID | 139246098 |
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| Molecular Formula | C36H24Br2N2O6 |
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| Molecular Weight | 740.40 g/mol |
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| Exact Mass | 738.00 |
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| IUPAC Name | dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-(2-nitrophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate |
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| SMILES | COC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccccc2[N+](=O)[O-])c2ccccc21)[c-]1c2cc(Br)ccc2c2ccc(Br)cc21 |
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| InChI | InChI=1S/C36H24Br2N2O6/c1-45-35(41)33(32-28-19-23(37)13-15-26(28)27-16-14-24(38)20-29(27)32)34(36(42)46-2)39-18-17-21(25-8-4-6-10-31(25)39)11-12-22-7-3-5-9-30(22)40(43)44/h3-20H,1-2H3/b12-11+,34-33- |
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| InChIKey | VSVFPEBYTNONNI-BCUDEBDISA-N |
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| XLogP | 8.47 |
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| TPSA | 99.62 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 740.40 |
| LogP ≤ 5 | 8.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-(2-nitrophenyl)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-(2-nitrophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate (CID 139246098) is dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-(2-nitrophenyl)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-(2-nitrophenyl)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-(2-nitrophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate is COC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccccc2[N+](=O)[O-])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-(2-nitrophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate?
The InChIKey is VSVFPEBYTNONNI-BCUDEBDISA-N. The full InChI is InChI=1S/C36H24Br2N2O6/c1-45-35(41)33(32-28-19-23(37)13-15-26(28)27-16-14-24(38)20-29(27)32)34(36(42)46-2)39-18-17-21(25-8-4-6-10-31(25)39)11-12-22-7-3-5-9-30(22)40(43)44/h3-20H,1-2H3/b12-11+,34-33-.
What are the key properties of dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-(2-nitrophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate?
dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-(2-nitrophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate has a molecular weight of 740.40 g/mol, XLogP of 8.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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-(2-nitrophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate is sourced from PubChem (CID 139246098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).