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

C36H24Cl2N2O6 — CID 139246102

IUPACdimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate
SMILESCOC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)c2ccccc21)[c-]1c2cc(Cl)ccc2c2ccc(Cl)cc21
InChIInChI=1S/C36H24Cl2N2O6/c1-45-35(41)33(32-29-19-23(37)11-15-27(29)28-16-12-24(38)20-30(28)32)34(36(42)46-2)39-18-17-22(26-5-3-4-6-31(26)39)10-7-21-8-13-25(14-9-21)40(43)44/h3-20H,1-2H3/b10-7+,34-33-
InChIKeyPZNDLBVARWZKAK-HEANQSFSSA-N
MW651.50 g/mol
LogP8.25
Rot. Bonds7

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

dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate (PubChem CID 139246102) has the molecular formula C36H24Cl2N2O6 and a molecular weight of 651.50 g/mol. Its IUPAC name is dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate
PubChem CID139246102
Molecular FormulaC36H24Cl2N2O6
Molecular Weight651.50 g/mol
Exact Mass650.10
IUPAC Namedimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate
SMILESCOC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)c2ccccc21)[c-]1c2cc(Cl)ccc2c2ccc(Cl)cc21
InChIInChI=1S/C36H24Cl2N2O6/c1-45-35(41)33(32-29-19-23(37)11-15-27(29)28-16-12-24(38)20-30(28)32)34(36(42)46-2)39-18-17-22(26-5-3-4-6-31(26)39)10-7-21-8-13-25(14-9-21)40(43)44/h3-20H,1-2H3/b10-7+,34-33-
InChIKeyPZNDLBVARWZKAK-HEANQSFSSA-N
XLogP8.25
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.50
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

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-methoxycarbonylfluoren-9-id-9-yl)-3-[4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate
CID 139246110
2,4-dichloro-1-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 6024519
methyl 2-[(E)-2-(4-nitrophenyl)ethenyl]benzoate
CID 6300586
N-(2-benzoyl-4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4652681
dimethyl 2-[[3,5-dichloro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate
CID 126052607
2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitrobenzoic acid
CID 134086634
9,10-bis[(E)-2-(4-nitrophenyl)ethenyl]anthracene
CID 15074034
5-[2-(4-nitrophenyl)ethenyl]benzene-1,3-diol
CID 68740509
9-[2-(4-methoxyphenyl)ethenyl]-10-[2-(4-nitrophenyl)ethenyl]anthracene
CID 139774271
3-methoxy-2-methyl-4-[2-(4-nitrophenyl)ethenyl]benzoic acid
CID 70504973
4-chloro-6-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]quinoline
CID 125496720

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-(4-nitrophenyl)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-(4-nitrophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate (CID 139246102) is dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-(4-nitrophenyl)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-(4-nitrophenyl)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-(4-nitrophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate is COC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)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-(4-nitrophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate?
The InChIKey is PZNDLBVARWZKAK-HEANQSFSSA-N. The full InChI is InChI=1S/C36H24Cl2N2O6/c1-45-35(41)33(32-29-19-23(37)11-15-27(29)28-16-12-24(38)20-30(28)32)34(36(42)46-2)39-18-17-22(26-5-3-4-6-31(26)39)10-7-21-8-13-25(14-9-21)40(43)44/h3-20H,1-2H3/b10-7+,34-33-.
What are the key properties of dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate?
dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate has a molecular weight of 651.50 g/mol, XLogP of 8.25, 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-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate is sourced from PubChem (CID 139246102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).