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

C36H23Cl4NO4 — CID 139246080

About 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

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 (PubChem CID 139246080) has the molecular formula C36H23Cl4NO4 and a molecular weight of 675.40 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 139246080
• Molecular Formula: C36H23Cl4NO4
• Molecular Weight: 675.40 g/mol
• Exact Mass: 673.04
• IUPAC Name: 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
• SMILES: COC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccc(Cl)cc2Cl)c2ccccc21)[c-]1c2cc(Cl)ccc2c2ccc(Cl)cc21
• InChI: InChI=1S/C36H23Cl4NO4/c1-44-35(42)33(32-28-17-22(37)11-13-26(28)27-14-12-23(38)18-29(27)32)34(36(43)45-2)41-16-15-20(25-5-3-4-6-31(25)41)7-8-21-9-10-24(39)19-30(21)40/h3-19H,1-2H3/b8-7+,34-33-
• InChIKey: SUHBYDLOBWVXKG-HEGNGTBESA-N
• XLogP: 9.65
• TPSA: 56.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.40
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccc(Cl)cc2Cl)c2ccccc21)[c-]1c2cc(Cl)ccc2c2ccc(Cl)cc21.

What is the InChIKey of 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?

The InChIKey is SUHBYDLOBWVXKG-HEGNGTBESA-N. The full InChI is InChI=1S/C36H23Cl4NO4/c1-44-35(42)33(32-28-17-22(37)11-13-26(28)27-14-12-23(38)18-29(27)32)34(36(43)45-2)41-16-15-20(25-5-3-4-6-31(25)41)7-8-21-9-10-24(39)19-30(21)40/h3-19H,1-2H3/b8-7+,34-33-.

What are the key properties of 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?

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 has a molecular weight of 675.40 g/mol, XLogP of 9.65, 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-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-(2,4-dichlorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate is sourced from PubChem (CID 139246080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).