[(3E)-3-(anilinomethylidene)-2-chlorocyclohexen-1-yl]methylidene-phenylazanium;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride

C89H95Cl4N2O15S8+ — CID 162198713

IUPAC[(3E)-3-(anilinomethylidene)-2-chlorocyclohexen-1-yl]methylidene-phenylazanium;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]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)CCC/C1=C\C=C1C=C(c2ccccc2)SC(c2ccccc2)=C1.ClC1=C(/C=[NH+]/c2ccccc2)CCC/C1=C\Nc1ccccc1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Cl-].[Cl-]
InChIInChI=1S/C44H34ClS2.C20H19ClN2.C18H15S.C2H6.2CH4O3S.3CH4.2ClH.3O3S/c45-44-38(26-24-32-28-40(34-14-5-1-6-15-34)46-41(29-32)35-16-7-2-8-17-35)22-13-23-39(44)27-25-33-30-42(36-18-9-3-10-19-36)47-43(31-33)37-20-11-4-12-21-37;21-20-16(14-22-18-10-3-1-4-11-18)8-7-9-17(20)15-23-19-12-5-2-6-13-19;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/h1-12,14-21,24-31H,13,22-23H2;1-6,10-15,22H,7-9H2;2-13H,1H3;1-2H3;2*1H3,(H,2,3,4);3*1H4;2*1H;;;/q+1;;+1;;;;;;;;;;;/p-1/b;16-14+,23-15+;;;;;;;;;;;;
InChIKeyNCKRISFWVFTREZ-QZOOFSTNSA-M
MW1831.09 g/mol
LogP16.49
Rot. Bonds13

About [(3E)-3-(anilinomethylidene)-2-chlorocyclohexen-1-yl]methylidene-phenylazanium;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride

[(3E)-3-(anilinomethylidene)-2-chlorocyclohexen-1-yl]methylidene-phenylazanium;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride (PubChem CID 162198713) has the molecular formula C89H95Cl4N2O15S8+ and a molecular weight of 1831.09 g/mol. Its IUPAC name is [(3E)-3-(anilinomethylidene)-2-chlorocyclohexen-1-yl]methylidene-phenylazanium;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride.

Molecular Properties

Compound Name[(3E)-3-(anilinomethylidene)-2-chlorocyclohexen-1-yl]methylidene-phenylazanium;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride
PubChem CID162198713
Molecular FormulaC89H95Cl4N2O15S8+
Molecular Weight1831.09 g/mol
Exact Mass1827.32
IUPAC Name[(3E)-3-(anilinomethylidene)-2-chlorocyclohexen-1-yl]methylidene-phenylazanium;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]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)CCC/C1=C\C=C1C=C(c2ccccc2)SC(c2ccccc2)=C1.ClC1=C(/C=[NH+]/c2ccccc2)CCC/C1=C\Nc1ccccc1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Cl-].[Cl-]
InChIInChI=1S/C44H34ClS2.C20H19ClN2.C18H15S.C2H6.2CH4O3S.3CH4.2ClH.3O3S/c45-44-38(26-24-32-28-40(34-14-5-1-6-15-34)46-41(29-32)35-16-7-2-8-17-35)22-13-23-39(44)27-25-33-30-42(36-18-9-3-10-19-36)47-43(31-33)37-20-11-4-12-21-37;21-20-16(14-22-18-10-3-1-4-11-18)8-7-9-17(20)15-23-19-12-5-2-6-13-19;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/h1-12,14-21,24-31H,13,22-23H2;1-6,10-15,22H,7-9H2;2-13H,1H3;1-2H3;2*1H3,(H,2,3,4);3*1H4;2*1H;;;/q+1;;+1;;;;;;;;;;;/p-1/b;16-14+,23-15+;;;;;;;;;;;;
InChIKeyNCKRISFWVFTREZ-QZOOFSTNSA-M
XLogP16.49
TPSA288.37 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001831.09
LogP ≤ 516.49
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'}

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Frequently Asked Questions

What is the IUPAC name of [(3E)-3-(anilinomethylidene)-2-chlorocyclohexen-1-yl]methylidene-phenylazanium;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride?
The IUPAC name of [(3E)-3-(anilinomethylidene)-2-chlorocyclohexen-1-yl]methylidene-phenylazanium;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride (CID 162198713) is [(3E)-3-(anilinomethylidene)-2-chlorocyclohexen-1-yl]methylidene-phenylazanium;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride.
What is the SMILES notation for [(3E)-3-(anilinomethylidene)-2-chlorocyclohexen-1-yl]methylidene-phenylazanium;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride?
The canonical SMILES for [(3E)-3-(anilinomethylidene)-2-chlorocyclohexen-1-yl]methylidene-phenylazanium;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]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)CCC/C1=C\C=C1C=C(c2ccccc2)SC(c2ccccc2)=C1.ClC1=C(/C=[NH+]/c2ccccc2)CCC/C1=C\Nc1ccccc1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Cl-].[Cl-].
What is the InChIKey of [(3E)-3-(anilinomethylidene)-2-chlorocyclohexen-1-yl]methylidene-phenylazanium;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride?
The InChIKey is NCKRISFWVFTREZ-QZOOFSTNSA-M. The full InChI is InChI=1S/C44H34ClS2.C20H19ClN2.C18H15S.C2H6.2CH4O3S.3CH4.2ClH.3O3S/c45-44-38(26-24-32-28-40(34-14-5-1-6-15-34)46-41(29-32)35-16-7-2-8-17-35)22-13-23-39(44)27-25-33-30-42(36-18-9-3-10-19-36)47-43(31-33)37-20-11-4-12-21-37;21-20-16(14-22-18-10-3-1-4-11-18)8-7-9-17(20)15-23-19-12-5-2-6-13-19;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/h1-12,14-21,24-31H,13,22-23H2;1-6,10-15,22H,7-9H2;2-13H,1H3;1-2H3;2*1H3,(H,2,3,4);3*1H4;2*1H;;;/q+1;;+1;;;;;;;;;;;/p-1/b;16-14+,23-15+;;;;;;;;;;;;.
What are the key properties of [(3E)-3-(anilinomethylidene)-2-chlorocyclohexen-1-yl]methylidene-phenylazanium;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride?
[(3E)-3-(anilinomethylidene)-2-chlorocyclohexen-1-yl]methylidene-phenylazanium;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride has a molecular weight of 1831.09 g/mol, XLogP of 16.49, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3-(anilinomethylidene)-2-chlorocyclohexen-1-yl]methylidene-phenylazanium;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride is sourced from PubChem (CID 162198713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).