[4-[[4-(dimethylamino)phenyl]-(4-isothiocyanatophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 4-[chloro(diphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[coronen-1-yl-(2,4-dimethoxyphenyl)-hydroxymethyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[1-(4-methoxyphenyl)-1-phenylethyl]benzoate

C145H119ClN7O23S+ — CID 159427051

IUPAC[4-[[4-(dimethylamino)phenyl]-(4-isothiocyanatophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 4-[chloro(diphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[coronen-1-yl-(2,4-dimethoxyphenyl)-hydroxymethyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[1-(4-methoxyphenyl)-1-phenylethyl]benzoate
SMILESCN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N=C=S)cc2)cc1.COc1ccc(C(C)(c2ccccc2)c2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1.COc1ccc(C(O)(c2cccc(C(=O)ON3C(=O)CCC3=O)c2)c2cc3ccc4ccc5ccc6ccc7ccc2c2c7c6c5c4c32)c(OC)c1.COc1ccc(C(OC)(c2ccc(OC)cc2)c2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1.O=C(ON1C(=O)CCC1=O)c1ccc(C(Cl)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C44H29NO7.C27H25NO7.C26H23NO5.C24H18ClNO4.C24H24N3S/c1-50-30-15-17-32(34(22-30)51-2)44(49,29-5-3-4-28(20-29)43(48)52-45-35(46)18-19-36(45)47)33-21-27-13-12-25-9-7-23-6-8-24-10-11-26-14-16-31(33)42-40(26)38(24)37(23)39(25)41(27)42;1-32-22-12-8-20(9-13-22)27(34-3,21-10-14-23(33-2)15-11-21)19-6-4-18(5-7-19)26(31)35-28-24(29)16-17-25(28)30;1-26(19-6-4-3-5-7-19,21-12-14-22(31-2)15-13-21)20-10-8-18(9-11-20)25(30)32-27-23(28)16-17-24(27)29;25-24(18-7-3-1-4-8-18,19-9-5-2-6-10-19)20-13-11-17(12-14-20)23(29)30-26-21(27)15-16-22(26)28;1-26(2)22-13-7-19(8-14-22)24(18-5-11-21(12-6-18)25-17-28)20-9-15-23(16-10-20)27(3)4/h3-17,20-22,49H,18-19H2,1-2H3;4-15H,16-17H2,1-3H3;3-15H,16-17H2,1-2H3;1-14H,15-16H2;5-16H,1-4H3/q;;;;+1
InChIKeyFUZAGHCXFOFJPA-UHFFFAOYSA-N
MW2395.09 g/mol
LogP26.14
Rot. Bonds30

About [4-[[4-(dimethylamino)phenyl]-(4-isothiocyanatophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 4-[chloro(diphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[coronen-1-yl-(2,4-dimethoxyphenyl)-hydroxymethyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[1-(4-methoxyphenyl)-1-phenylethyl]benzoate

[4-[[4-(dimethylamino)phenyl]-(4-isothiocyanatophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 4-[chloro(diphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[coronen-1-yl-(2,4-dimethoxyphenyl)-hydroxymethyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[1-(4-methoxyphenyl)-1-phenylethyl]benzoate (PubChem CID 159427051) has the molecular formula C145H119ClN7O23S+ and a molecular weight of 2395.09 g/mol. Its IUPAC name is [4-[[4-(dimethylamino)phenyl]-(4-isothiocyanatophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 4-[chloro(diphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[coronen-1-yl-(2,4-dimethoxyphenyl)-hydroxymethyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[1-(4-methoxyphenyl)-1-phenylethyl]benzoate.

Molecular Properties

Compound Name[4-[[4-(dimethylamino)phenyl]-(4-isothiocyanatophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 4-[chloro(diphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[coronen-1-yl-(2,4-dimethoxyphenyl)-hydroxymethyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[1-(4-methoxyphenyl)-1-phenylethyl]benzoate
PubChem CID159427051
Molecular FormulaC145H119ClN7O23S+
Molecular Weight2395.09 g/mol
Exact Mass2392.78
IUPAC Name[4-[[4-(dimethylamino)phenyl]-(4-isothiocyanatophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 4-[chloro(diphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[coronen-1-yl-(2,4-dimethoxyphenyl)-hydroxymethyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[1-(4-methoxyphenyl)-1-phenylethyl]benzoate
SMILESCN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N=C=S)cc2)cc1.COc1ccc(C(C)(c2ccccc2)c2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1.COc1ccc(C(O)(c2cccc(C(=O)ON3C(=O)CCC3=O)c2)c2cc3ccc4ccc5ccc6ccc7ccc2c2c7c6c5c4c32)c(OC)c1.COc1ccc(C(OC)(c2ccc(OC)cc2)c2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1.O=C(ON1C(=O)CCC1=O)c1ccc(C(Cl)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C44H29NO7.C27H25NO7.C26H23NO5.C24H18ClNO4.C24H24N3S/c1-50-30-15-17-32(34(22-30)51-2)44(49,29-5-3-4-28(20-29)43(48)52-45-35(46)18-19-36(45)47)33-21-27-13-12-25-9-7-23-6-8-24-10-11-26-14-16-31(33)42-40(26)38(24)37(23)39(25)41(27)42;1-32-22-12-8-20(9-13-22)27(34-3,21-10-14-23(33-2)15-11-21)19-6-4-18(5-7-19)26(31)35-28-24(29)16-17-25(28)30;1-26(19-6-4-3-5-7-19,21-12-14-22(31-2)15-13-21)20-10-8-18(9-11-20)25(30)32-27-23(28)16-17-24(27)29;25-24(18-7-3-1-4-8-18,19-9-5-2-6-10-19)20-13-11-17(12-14-20)23(29)30-26-21(27)15-16-22(26)28;1-26(2)22-13-7-19(8-14-22)24(18-5-11-21(12-6-18)25-17-28)20-9-15-23(16-10-20)27(3)4/h3-17,20-22,49H,18-19H2,1-2H3;4-15H,16-17H2,1-3H3;3-15H,16-17H2,1-2H3;1-14H,15-16H2;5-16H,1-4H3/q;;;;+1
InChIKeyFUZAGHCXFOFJPA-UHFFFAOYSA-N
XLogP26.14
TPSA348.94 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds30
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002395.09
LogP ≤ 526.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [4-[[4-(dimethylamino)phenyl]-(4-isothiocyanatophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 4-[chloro(diphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[coronen-1-yl-(2,4-dimethoxyphenyl)-hydroxymethyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[1-(4-methoxyphenyl)-1-phenylethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(dimethylamino)phenyl]-(4-isothiocyanatophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 4-[chloro(diphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[coronen-1-yl-(2,4-dimethoxyphenyl)-hydroxymethyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[1-(4-methoxyphenyl)-1-phenylethyl]benzoate?
The IUPAC name of [4-[[4-(dimethylamino)phenyl]-(4-isothiocyanatophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 4-[chloro(diphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[coronen-1-yl-(2,4-dimethoxyphenyl)-hydroxymethyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[1-(4-methoxyphenyl)-1-phenylethyl]benzoate (CID 159427051) is [4-[[4-(dimethylamino)phenyl]-(4-isothiocyanatophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 4-[chloro(diphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[coronen-1-yl-(2,4-dimethoxyphenyl)-hydroxymethyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[1-(4-methoxyphenyl)-1-phenylethyl]benzoate.
What is the SMILES notation for [4-[[4-(dimethylamino)phenyl]-(4-isothiocyanatophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 4-[chloro(diphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[coronen-1-yl-(2,4-dimethoxyphenyl)-hydroxymethyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[1-(4-methoxyphenyl)-1-phenylethyl]benzoate?
The canonical SMILES for [4-[[4-(dimethylamino)phenyl]-(4-isothiocyanatophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 4-[chloro(diphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[coronen-1-yl-(2,4-dimethoxyphenyl)-hydroxymethyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[1-(4-methoxyphenyl)-1-phenylethyl]benzoate is CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N=C=S)cc2)cc1.COc1ccc(C(C)(c2ccccc2)c2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1.COc1ccc(C(O)(c2cccc(C(=O)ON3C(=O)CCC3=O)c2)c2cc3ccc4ccc5ccc6ccc7ccc2c2c7c6c5c4c32)c(OC)c1.COc1ccc(C(OC)(c2ccc(OC)cc2)c2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1.O=C(ON1C(=O)CCC1=O)c1ccc(C(Cl)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-[[4-(dimethylamino)phenyl]-(4-isothiocyanatophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 4-[chloro(diphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[coronen-1-yl-(2,4-dimethoxyphenyl)-hydroxymethyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[1-(4-methoxyphenyl)-1-phenylethyl]benzoate?
The InChIKey is FUZAGHCXFOFJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29NO7.C27H25NO7.C26H23NO5.C24H18ClNO4.C24H24N3S/c1-50-30-15-17-32(34(22-30)51-2)44(49,29-5-3-4-28(20-29)43(48)52-45-35(46)18-19-36(45)47)33-21-27-13-12-25-9-7-23-6-8-24-10-11-26-14-16-31(33)42-40(26)38(24)37(23)39(25)41(27)42;1-32-22-12-8-20(9-13-22)27(34-3,21-10-14-23(33-2)15-11-21)19-6-4-18(5-7-19)26(31)35-28-24(29)16-17-25(28)30;1-26(19-6-4-3-5-7-19,21-12-14-22(31-2)15-13-21)20-10-8-18(9-11-20)25(30)32-27-23(28)16-17-24(27)29;25-24(18-7-3-1-4-8-18,19-9-5-2-6-10-19)20-13-11-17(12-14-20)23(29)30-26-21(27)15-16-22(26)28;1-26(2)22-13-7-19(8-14-22)24(18-5-11-21(12-6-18)25-17-28)20-9-15-23(16-10-20)27(3)4/h3-17,20-22,49H,18-19H2,1-2H3;4-15H,16-17H2,1-3H3;3-15H,16-17H2,1-2H3;1-14H,15-16H2;5-16H,1-4H3/q;;;;+1.
What are the key properties of [4-[[4-(dimethylamino)phenyl]-(4-isothiocyanatophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 4-[chloro(diphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[coronen-1-yl-(2,4-dimethoxyphenyl)-hydroxymethyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[1-(4-methoxyphenyl)-1-phenylethyl]benzoate?
[4-[[4-(dimethylamino)phenyl]-(4-isothiocyanatophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 4-[chloro(diphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[coronen-1-yl-(2,4-dimethoxyphenyl)-hydroxymethyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[1-(4-methoxyphenyl)-1-phenylethyl]benzoate has a molecular weight of 2395.09 g/mol, XLogP of 26.14, 30 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(dimethylamino)phenyl]-(4-isothiocyanatophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 4-[chloro(diphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[coronen-1-yl-(2,4-dimethoxyphenyl)-hydroxymethyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[1-(4-methoxyphenyl)-1-phenylethyl]benzoate is sourced from PubChem (CID 159427051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).