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

C87H91Cl4N2O15S8+ — CID 159233068

IUPAC[(3E)-3-(anilinomethylidene)-2-chlorocyclopenten-1-yl]methylidene-phenylazanium;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclopenten-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)CC/C1=C\C=C1C=C(c2ccccc2)SC(c2ccccc2)=C1.ClC1=C(/C=[NH+]/c2ccccc2)CC/C1=C\Nc1ccccc1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Cl-].[Cl-]
InChIInChI=1S/C43H32ClS2.C19H17ClN2.C18H15S.C2H6.2CH4O3S.3CH4.2ClH.3O3S/c44-43-37(23-21-31-27-39(33-13-5-1-6-14-33)45-40(28-31)34-15-7-2-8-16-34)25-26-38(43)24-22-32-29-41(35-17-9-3-10-18-35)46-42(30-32)36-19-11-4-12-20-36;20-19-15(13-21-17-7-3-1-4-8-17)11-12-16(19)14-22-18-9-5-2-6-10-18;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/h1-24,27-30H,25-26H2;1-10,13-14,21H,11-12H2;2-13H,1H3;1-2H3;2*1H3,(H,2,3,4);3*1H4;2*1H;;;/q+1;;+1;;;;;;;;;;;/p-1/b;15-13+,22-14+;;;;;;;;;;;;
InChIKeyHJHIIDTWVIEGNS-PPYDQMIESA-M
MW1803.03 g/mol
LogP15.71
Rot. Bonds13

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

[(3E)-3-(anilinomethylidene)-2-chlorocyclopenten-1-yl]methylidene-phenylazanium;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride (PubChem CID 159233068) has the molecular formula C87H91Cl4N2O15S8+ and a molecular weight of 1803.03 g/mol. Its IUPAC name is [(3E)-3-(anilinomethylidene)-2-chlorocyclopenten-1-yl]methylidene-phenylazanium;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclopenten-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-chlorocyclopenten-1-yl]methylidene-phenylazanium;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride
PubChem CID159233068
Molecular FormulaC87H91Cl4N2O15S8+
Molecular Weight1803.03 g/mol
Exact Mass1799.29
IUPAC Name[(3E)-3-(anilinomethylidene)-2-chlorocyclopenten-1-yl]methylidene-phenylazanium;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclopenten-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)CC/C1=C\C=C1C=C(c2ccccc2)SC(c2ccccc2)=C1.ClC1=C(/C=[NH+]/c2ccccc2)CC/C1=C\Nc1ccccc1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Cl-].[Cl-]
InChIInChI=1S/C43H32ClS2.C19H17ClN2.C18H15S.C2H6.2CH4O3S.3CH4.2ClH.3O3S/c44-43-37(23-21-31-27-39(33-13-5-1-6-14-33)45-40(28-31)34-15-7-2-8-16-34)25-26-38(43)24-22-32-29-41(35-17-9-3-10-18-35)46-42(30-32)36-19-11-4-12-20-36;20-19-15(13-21-17-7-3-1-4-8-17)11-12-16(19)14-22-18-9-5-2-6-10-18;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/h1-24,27-30H,25-26H2;1-10,13-14,21H,11-12H2;2-13H,1H3;1-2H3;2*1H3,(H,2,3,4);3*1H4;2*1H;;;/q+1;;+1;;;;;;;;;;;/p-1/b;15-13+,22-14+;;;;;;;;;;;;
InChIKeyHJHIIDTWVIEGNS-PPYDQMIESA-M
XLogP15.71
TPSA288.37 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001803.03
LogP ≤ 515.71
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-chlorocyclopenten-1-yl]methylidene-phenylazanium;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclopenten-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-chlorocyclopenten-1-yl]methylidene-phenylazanium;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride (CID 159233068) is [(3E)-3-(anilinomethylidene)-2-chlorocyclopenten-1-yl]methylidene-phenylazanium;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclopenten-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-chlorocyclopenten-1-yl]methylidene-phenylazanium;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclopenten-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-chlorocyclopenten-1-yl]methylidene-phenylazanium;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclopenten-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)CC/C1=C\C=C1C=C(c2ccccc2)SC(c2ccccc2)=C1.ClC1=C(/C=[NH+]/c2ccccc2)CC/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-chlorocyclopenten-1-yl]methylidene-phenylazanium;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride?
The InChIKey is HJHIIDTWVIEGNS-PPYDQMIESA-M. The full InChI is InChI=1S/C43H32ClS2.C19H17ClN2.C18H15S.C2H6.2CH4O3S.3CH4.2ClH.3O3S/c44-43-37(23-21-31-27-39(33-13-5-1-6-14-33)45-40(28-31)34-15-7-2-8-16-34)25-26-38(43)24-22-32-29-41(35-17-9-3-10-18-35)46-42(30-32)36-19-11-4-12-20-36;20-19-15(13-21-17-7-3-1-4-8-17)11-12-16(19)14-22-18-9-5-2-6-10-18;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/h1-24,27-30H,25-26H2;1-10,13-14,21H,11-12H2;2-13H,1H3;1-2H3;2*1H3,(H,2,3,4);3*1H4;2*1H;;;/q+1;;+1;;;;;;;;;;;/p-1/b;15-13+,22-14+;;;;;;;;;;;;.
What are the key properties of [(3E)-3-(anilinomethylidene)-2-chlorocyclopenten-1-yl]methylidene-phenylazanium;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride?
[(3E)-3-(anilinomethylidene)-2-chlorocyclopenten-1-yl]methylidene-phenylazanium;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride has a molecular weight of 1803.03 g/mol, XLogP of 15.71, 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-chlorocyclopenten-1-yl]methylidene-phenylazanium;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride is sourced from PubChem (CID 159233068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).