[(4E)-4-(anilinomethylidene)-3-chloro-2-bicyclo[3.2.1]oct-2-enyl]methylidene-phenylazanium;4-[(E)-2-[(4E)-3-chloro-4-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride

C93H99Cl4N2O15S8+ — CID 160993227

IUPAC[(4E)-4-(anilinomethylidene)-3-chloro-2-bicyclo[3.2.1]oct-2-enyl]methylidene-phenylazanium;4-[(E)-2-[(4E)-3-chloro-4-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride
SMILESC.C.C.CC.CS(=O)(=O)O.CS(=O)(=O)O.Cc1cc(-c2ccccc2)[s+]c(-c2ccccc2)c1.ClC1=C(/C=C/c2cc(-c3ccccc3)[s+]c(-c3ccccc3)c2)C2CCC(C2)/C1=C\C=C1C=C(c2ccccc2)SC(c2ccccc2)=C1.ClC1=C(/C=[NH+]/c2ccccc2)C2CCC(C2)/C1=C\Nc1ccccc1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Cl-].[Cl-]
InChIInChI=1S/C46H36ClS2.C22H21ClN2.C18H15S.C2H6.2CH4O3S.3CH4.2ClH.3O3S/c47-46-40(25-21-32-27-42(34-13-5-1-6-14-34)48-43(28-32)35-15-7-2-8-16-35)38-23-24-39(31-38)41(46)26-22-33-29-44(36-17-9-3-10-18-36)49-45(30-33)37-19-11-4-12-20-37;23-22-20(14-24-18-7-3-1-4-8-18)16-11-12-17(13-16)21(22)15-25-19-9-5-2-6-10-19;1-14-12-17(15-8-4-2-5-9-15)19-18(13-14)16-10-6-3-7-11-16;1-2;2*1-5(2,3)4;;;;;;3*1-4(2)3/h1-22,25-30,38-39H,23-24,31H2;1-10,14-17,24H,11-13H2;2-13H,1H3;1-2H3;2*1H3,(H,2,3,4);3*1H4;2*1H;;;/q+1;;+1;;;;;;;;;;;/p-1/b;20-14+,25-15+;;;;;;;;;;;;
InChIKeyNZKLPOJLWJQTNA-VKAIQGLPSA-M
MW1883.16 g/mol
LogP16.98
Rot. Bonds13

About [(4E)-4-(anilinomethylidene)-3-chloro-2-bicyclo[3.2.1]oct-2-enyl]methylidene-phenylazanium;4-[(E)-2-[(4E)-3-chloro-4-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride

[(4E)-4-(anilinomethylidene)-3-chloro-2-bicyclo[3.2.1]oct-2-enyl]methylidene-phenylazanium;4-[(E)-2-[(4E)-3-chloro-4-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride (PubChem CID 160993227) has the molecular formula C93H99Cl4N2O15S8+ and a molecular weight of 1883.16 g/mol. Its IUPAC name is [(4E)-4-(anilinomethylidene)-3-chloro-2-bicyclo[3.2.1]oct-2-enyl]methylidene-phenylazanium;4-[(E)-2-[(4E)-3-chloro-4-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride.

Molecular Properties

Compound Name[(4E)-4-(anilinomethylidene)-3-chloro-2-bicyclo[3.2.1]oct-2-enyl]methylidene-phenylazanium;4-[(E)-2-[(4E)-3-chloro-4-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride
PubChem CID160993227
Molecular FormulaC93H99Cl4N2O15S8+
Molecular Weight1883.16 g/mol
Exact Mass1879.36
IUPAC Name[(4E)-4-(anilinomethylidene)-3-chloro-2-bicyclo[3.2.1]oct-2-enyl]methylidene-phenylazanium;4-[(E)-2-[(4E)-3-chloro-4-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride
SMILESC.C.C.CC.CS(=O)(=O)O.CS(=O)(=O)O.Cc1cc(-c2ccccc2)[s+]c(-c2ccccc2)c1.ClC1=C(/C=C/c2cc(-c3ccccc3)[s+]c(-c3ccccc3)c2)C2CCC(C2)/C1=C\C=C1C=C(c2ccccc2)SC(c2ccccc2)=C1.ClC1=C(/C=[NH+]/c2ccccc2)C2CCC(C2)/C1=C\Nc1ccccc1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Cl-].[Cl-]
InChIInChI=1S/C46H36ClS2.C22H21ClN2.C18H15S.C2H6.2CH4O3S.3CH4.2ClH.3O3S/c47-46-40(25-21-32-27-42(34-13-5-1-6-14-34)48-43(28-32)35-15-7-2-8-16-35)38-23-24-39(31-38)41(46)26-22-33-29-44(36-17-9-3-10-18-36)49-45(30-33)37-19-11-4-12-20-37;23-22-20(14-24-18-7-3-1-4-8-18)16-11-12-17(13-16)21(22)15-25-19-9-5-2-6-10-19;1-14-12-17(15-8-4-2-5-9-15)19-18(13-14)16-10-6-3-7-11-16;1-2;2*1-5(2,3)4;;;;;;3*1-4(2)3/h1-22,25-30,38-39H,23-24,31H2;1-10,14-17,24H,11-13H2;2-13H,1H3;1-2H3;2*1H3,(H,2,3,4);3*1H4;2*1H;;;/q+1;;+1;;;;;;;;;;;/p-1/b;20-14+,25-15+;;;;;;;;;;;;
InChIKeyNZKLPOJLWJQTNA-VKAIQGLPSA-M
XLogP16.98
TPSA288.37 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001883.16
LogP ≤ 516.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(4E)-4-(anilinomethylidene)-3-chloro-2-bicyclo[3.2.1]oct-2-enyl]methylidene-phenylazanium;4-[(E)-2-[(4E)-3-chloro-4-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4E)-4-(anilinomethylidene)-3-chloro-2-bicyclo[3.2.1]oct-2-enyl]methylidene-phenylazanium;4-[(E)-2-[(4E)-3-chloro-4-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride?
The IUPAC name of [(4E)-4-(anilinomethylidene)-3-chloro-2-bicyclo[3.2.1]oct-2-enyl]methylidene-phenylazanium;4-[(E)-2-[(4E)-3-chloro-4-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride (CID 160993227) is [(4E)-4-(anilinomethylidene)-3-chloro-2-bicyclo[3.2.1]oct-2-enyl]methylidene-phenylazanium;4-[(E)-2-[(4E)-3-chloro-4-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride.
What is the SMILES notation for [(4E)-4-(anilinomethylidene)-3-chloro-2-bicyclo[3.2.1]oct-2-enyl]methylidene-phenylazanium;4-[(E)-2-[(4E)-3-chloro-4-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride?
The canonical SMILES for [(4E)-4-(anilinomethylidene)-3-chloro-2-bicyclo[3.2.1]oct-2-enyl]methylidene-phenylazanium;4-[(E)-2-[(4E)-3-chloro-4-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride is C.C.C.CC.CS(=O)(=O)O.CS(=O)(=O)O.Cc1cc(-c2ccccc2)[s+]c(-c2ccccc2)c1.ClC1=C(/C=C/c2cc(-c3ccccc3)[s+]c(-c3ccccc3)c2)C2CCC(C2)/C1=C\C=C1C=C(c2ccccc2)SC(c2ccccc2)=C1.ClC1=C(/C=[NH+]/c2ccccc2)C2CCC(C2)/C1=C\Nc1ccccc1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Cl-].[Cl-].
What is the InChIKey of [(4E)-4-(anilinomethylidene)-3-chloro-2-bicyclo[3.2.1]oct-2-enyl]methylidene-phenylazanium;4-[(E)-2-[(4E)-3-chloro-4-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride?
The InChIKey is NZKLPOJLWJQTNA-VKAIQGLPSA-M. The full InChI is InChI=1S/C46H36ClS2.C22H21ClN2.C18H15S.C2H6.2CH4O3S.3CH4.2ClH.3O3S/c47-46-40(25-21-32-27-42(34-13-5-1-6-14-34)48-43(28-32)35-15-7-2-8-16-35)38-23-24-39(31-38)41(46)26-22-33-29-44(36-17-9-3-10-18-36)49-45(30-33)37-19-11-4-12-20-37;23-22-20(14-24-18-7-3-1-4-8-18)16-11-12-17(13-16)21(22)15-25-19-9-5-2-6-10-19;1-14-12-17(15-8-4-2-5-9-15)19-18(13-14)16-10-6-3-7-11-16;1-2;2*1-5(2,3)4;;;;;;3*1-4(2)3/h1-22,25-30,38-39H,23-24,31H2;1-10,14-17,24H,11-13H2;2-13H,1H3;1-2H3;2*1H3,(H,2,3,4);3*1H4;2*1H;;;/q+1;;+1;;;;;;;;;;;/p-1/b;20-14+,25-15+;;;;;;;;;;;;.
What are the key properties of [(4E)-4-(anilinomethylidene)-3-chloro-2-bicyclo[3.2.1]oct-2-enyl]methylidene-phenylazanium;4-[(E)-2-[(4E)-3-chloro-4-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride?
[(4E)-4-(anilinomethylidene)-3-chloro-2-bicyclo[3.2.1]oct-2-enyl]methylidene-phenylazanium;4-[(E)-2-[(4E)-3-chloro-4-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride has a molecular weight of 1883.16 g/mol, XLogP of 16.98, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-(anilinomethylidene)-3-chloro-2-bicyclo[3.2.1]oct-2-enyl]methylidene-phenylazanium;4-[(E)-2-[(4E)-3-chloro-4-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride is sourced from PubChem (CID 160993227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).