2-[2-[1-benzhydryl-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3,4-dihydropyrrol-1-ium-2-ylidene]ethylidene]-5-chloro-3-ethyl-1,3-benzothiazole;(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;8-[(1E,3E,5E)-5-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;hexakis(tritide)

C219H213Cl3N9O2S6Se2+ — CID 159306590

IUPAC2-[2-[1-benzhydryl-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3,4-dihydropyrrol-1-ium-2-ylidene]ethylidene]-5-chloro-3-ethyl-1,3-benzothiazole;(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;8-[(1E,3E,5E)-5-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;hexakis(tritide)
SMILESC1=C(c2ccccc2)OC2=C(/C=C/C=C/C=C3\CCCc4c(-c5ccccc5)cc(-c5ccccc5)[o+]c43)CCCC2=C1c1ccccc1.CCCCN1/C(=C/C2=C/C(=C/C=C/C3=C/C(=C/c4sc5ccccc5[n+]4CCCC)CC(C)(C)C3)CC(C)(C)C2)Sc2ccccc21.CCN1C(=CC=C2CCC(C=Cc3sc4ccc(Cl)cc4[n+]3CC)=[N+]2C(c2ccccc2)c2ccccc2)Sc2ccc(Cl)cc21.CCN1C(=CC=Cc2[se]c3ccccc3[n+]2CC)[Se]c2ccccc21.CCN1C=CC(=CC=Cc2cc[n+](CC)c3ccccc23)c2ccccc21.ClC1=C(/C=C/c2cc(-c3ccccc3)[s+]c(-c3ccccc3)c2)CCC/C1=C\C=C1C=C(c2ccccc2)SC(c2ccccc2)=C1.[3H-].[3H-].[3H-].[3H-].[3H-].[3H-]
InChIInChI=1S/C47H39O2.C44H34ClS2.C43H53N2S2.C39H35Cl2N3S2.C25H25N2.C21H21N2Se2.6H/c1-6-18-34(19-7-1)42-32-44(36-22-10-3-11-23-36)48-46-38(28-16-30-40(42)46)26-14-5-15-27-39-29-17-31-41-43(35-20-8-2-9-21-35)33-45(49-47(39)41)37-24-12-4-13-25-37;45-44-38(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;1-7-9-22-44-36-18-11-13-20-38(36)46-40(44)26-34-24-32(28-42(3,4)30-34)16-15-17-33-25-35(31-43(5,6)29-33)27-41-45(23-10-8-2)37-19-12-14-21-39(37)47-41;1-3-42-33-25-29(40)15-21-35(33)45-37(42)23-19-31-17-18-32(20-24-38-43(4-2)34-26-30(41)16-22-36(34)46-38)44(31)39(27-11-7-5-8-12-27)28-13-9-6-10-14-28;1-3-26-18-16-20(22-12-5-7-14-24(22)26)10-9-11-21-17-19-27(4-2)25-15-8-6-13-23(21)25;1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;;;;;;/h1-15,18-27,32-33H,16-17,28-31H2;1-12,14-21,24-31H,13,22-23H2;11-21,24-27H,7-10,22-23,28-31H2,1-6H3;5-16,19-26,39H,3-4,17-18H2,1-2H3;5-19H,3-4H2,1-2H3;5-15H,3-4H2,1-2H3;;;;;;/q3*+1;+2;2*+1;6*-1/i;;;;;;6*1+2
InChIKeyUKEHBILQUUWBOY-HJGYYBADSA-N
MW3471.90 g/mol
LogP59.15
Rot. Bonds40

About 2-[2-[1-benzhydryl-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3,4-dihydropyrrol-1-ium-2-ylidene]ethylidene]-5-chloro-3-ethyl-1,3-benzothiazole;(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;8-[(1E,3E,5E)-5-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;hexakis(tritide)

2-[2-[1-benzhydryl-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3,4-dihydropyrrol-1-ium-2-ylidene]ethylidene]-5-chloro-3-ethyl-1,3-benzothiazole;(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;8-[(1E,3E,5E)-5-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;hexakis(tritide) (PubChem CID 159306590) has the molecular formula C219H213Cl3N9O2S6Se2+ and a molecular weight of 3471.90 g/mol. Its IUPAC name is 2-[2-[1-benzhydryl-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3,4-dihydropyrrol-1-ium-2-ylidene]ethylidene]-5-chloro-3-ethyl-1,3-benzothiazole;(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;8-[(1E,3E,5E)-5-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;hexakis(tritide).

Molecular Properties

Compound Name2-[2-[1-benzhydryl-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3,4-dihydropyrrol-1-ium-2-ylidene]ethylidene]-5-chloro-3-ethyl-1,3-benzothiazole;(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;8-[(1E,3E,5E)-5-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;hexakis(tritide)
PubChem CID159306590
Molecular FormulaC219H213Cl3N9O2S6Se2+
Molecular Weight3471.90 g/mol
Exact Mass3469.31
IUPAC Name2-[2-[1-benzhydryl-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3,4-dihydropyrrol-1-ium-2-ylidene]ethylidene]-5-chloro-3-ethyl-1,3-benzothiazole;(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;8-[(1E,3E,5E)-5-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;hexakis(tritide)
SMILESC1=C(c2ccccc2)OC2=C(/C=C/C=C/C=C3\CCCc4c(-c5ccccc5)cc(-c5ccccc5)[o+]c43)CCCC2=C1c1ccccc1.CCCCN1/C(=C/C2=C/C(=C/C=C/C3=C/C(=C/c4sc5ccccc5[n+]4CCCC)CC(C)(C)C3)CC(C)(C)C2)Sc2ccccc21.CCN1C(=CC=C2CCC(C=Cc3sc4ccc(Cl)cc4[n+]3CC)=[N+]2C(c2ccccc2)c2ccccc2)Sc2ccc(Cl)cc21.CCN1C(=CC=Cc2[se]c3ccccc3[n+]2CC)[Se]c2ccccc21.CCN1C=CC(=CC=Cc2cc[n+](CC)c3ccccc23)c2ccccc21.ClC1=C(/C=C/c2cc(-c3ccccc3)[s+]c(-c3ccccc3)c2)CCC/C1=C\C=C1C=C(c2ccccc2)SC(c2ccccc2)=C1.[3H-].[3H-].[3H-].[3H-].[3H-].[3H-]
InChIInChI=1S/C47H39O2.C44H34ClS2.C43H53N2S2.C39H35Cl2N3S2.C25H25N2.C21H21N2Se2.6H/c1-6-18-34(19-7-1)42-32-44(36-22-10-3-11-23-36)48-46-38(28-16-30-40(42)46)26-14-5-15-27-39-29-17-31-41-43(35-20-8-2-9-21-35)33-45(49-47(39)41)37-24-12-4-13-25-37;45-44-38(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;1-7-9-22-44-36-18-11-13-20-38(36)46-40(44)26-34-24-32(28-42(3,4)30-34)16-15-17-33-25-35(31-43(5,6)29-33)27-41-45(23-10-8-2)37-19-12-14-21-39(37)47-41;1-3-42-33-25-29(40)15-21-35(33)45-37(42)23-19-31-17-18-32(20-24-38-43(4-2)34-26-30(41)16-22-36(34)46-38)44(31)39(27-11-7-5-8-12-27)28-13-9-6-10-14-28;1-3-26-18-16-20(22-12-5-7-14-24(22)26)10-9-11-21-17-19-27(4-2)25-15-8-6-13-23(21)25;1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;;;;;;/h1-15,18-27,32-33H,16-17,28-31H2;1-12,14-21,24-31H,13,22-23H2;11-21,24-27H,7-10,22-23,28-31H2,1-6H3;5-16,19-26,39H,3-4,17-18H2,1-2H3;5-19H,3-4H2,1-2H3;5-15H,3-4H2,1-2H3;;;;;;/q3*+1;+2;2*+1;6*-1/i;;;;;;6*1+2
InChIKeyUKEHBILQUUWBOY-HJGYYBADSA-N
XLogP59.15
TPSA52.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds40
Heavy Atoms241
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003471.90
LogP ≤ 559.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[2-[1-benzhydryl-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3,4-dihydropyrrol-1-ium-2-ylidene]ethylidene]-5-chloro-3-ethyl-1,3-benzothiazole;(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;8-[(1E,3E,5E)-5-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;hexakis(tritide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-benzhydryl-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3,4-dihydropyrrol-1-ium-2-ylidene]ethylidene]-5-chloro-3-ethyl-1,3-benzothiazole;(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;8-[(1E,3E,5E)-5-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;hexakis(tritide)?
The IUPAC name of 2-[2-[1-benzhydryl-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3,4-dihydropyrrol-1-ium-2-ylidene]ethylidene]-5-chloro-3-ethyl-1,3-benzothiazole;(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;8-[(1E,3E,5E)-5-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;hexakis(tritide) (CID 159306590) is 2-[2-[1-benzhydryl-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3,4-dihydropyrrol-1-ium-2-ylidene]ethylidene]-5-chloro-3-ethyl-1,3-benzothiazole;(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;8-[(1E,3E,5E)-5-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;hexakis(tritide).
What is the SMILES notation for 2-[2-[1-benzhydryl-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3,4-dihydropyrrol-1-ium-2-ylidene]ethylidene]-5-chloro-3-ethyl-1,3-benzothiazole;(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;8-[(1E,3E,5E)-5-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;hexakis(tritide)?
The canonical SMILES for 2-[2-[1-benzhydryl-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3,4-dihydropyrrol-1-ium-2-ylidene]ethylidene]-5-chloro-3-ethyl-1,3-benzothiazole;(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;8-[(1E,3E,5E)-5-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;hexakis(tritide) is C1=C(c2ccccc2)OC2=C(/C=C/C=C/C=C3\CCCc4c(-c5ccccc5)cc(-c5ccccc5)[o+]c43)CCCC2=C1c1ccccc1.CCCCN1/C(=C/C2=C/C(=C/C=C/C3=C/C(=C/c4sc5ccccc5[n+]4CCCC)CC(C)(C)C3)CC(C)(C)C2)Sc2ccccc21.CCN1C(=CC=C2CCC(C=Cc3sc4ccc(Cl)cc4[n+]3CC)=[N+]2C(c2ccccc2)c2ccccc2)Sc2ccc(Cl)cc21.CCN1C(=CC=Cc2[se]c3ccccc3[n+]2CC)[Se]c2ccccc21.CCN1C=CC(=CC=Cc2cc[n+](CC)c3ccccc23)c2ccccc21.ClC1=C(/C=C/c2cc(-c3ccccc3)[s+]c(-c3ccccc3)c2)CCC/C1=C\C=C1C=C(c2ccccc2)SC(c2ccccc2)=C1.[3H-].[3H-].[3H-].[3H-].[3H-].[3H-].
What is the InChIKey of 2-[2-[1-benzhydryl-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3,4-dihydropyrrol-1-ium-2-ylidene]ethylidene]-5-chloro-3-ethyl-1,3-benzothiazole;(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;8-[(1E,3E,5E)-5-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;hexakis(tritide)?
The InChIKey is UKEHBILQUUWBOY-HJGYYBADSA-N. The full InChI is InChI=1S/C47H39O2.C44H34ClS2.C43H53N2S2.C39H35Cl2N3S2.C25H25N2.C21H21N2Se2.6H/c1-6-18-34(19-7-1)42-32-44(36-22-10-3-11-23-36)48-46-38(28-16-30-40(42)46)26-14-5-15-27-39-29-17-31-41-43(35-20-8-2-9-21-35)33-45(49-47(39)41)37-24-12-4-13-25-37;45-44-38(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;1-7-9-22-44-36-18-11-13-20-38(36)46-40(44)26-34-24-32(28-42(3,4)30-34)16-15-17-33-25-35(31-43(5,6)29-33)27-41-45(23-10-8-2)37-19-12-14-21-39(37)47-41;1-3-42-33-25-29(40)15-21-35(33)45-37(42)23-19-31-17-18-32(20-24-38-43(4-2)34-26-30(41)16-22-36(34)46-38)44(31)39(27-11-7-5-8-12-27)28-13-9-6-10-14-28;1-3-26-18-16-20(22-12-5-7-14-24(22)26)10-9-11-21-17-19-27(4-2)25-15-8-6-13-23(21)25;1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;;;;;;/h1-15,18-27,32-33H,16-17,28-31H2;1-12,14-21,24-31H,13,22-23H2;11-21,24-27H,7-10,22-23,28-31H2,1-6H3;5-16,19-26,39H,3-4,17-18H2,1-2H3;5-19H,3-4H2,1-2H3;5-15H,3-4H2,1-2H3;;;;;;/q3*+1;+2;2*+1;6*-1/i;;;;;;6*1+2.
What are the key properties of 2-[2-[1-benzhydryl-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3,4-dihydropyrrol-1-ium-2-ylidene]ethylidene]-5-chloro-3-ethyl-1,3-benzothiazole;(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;8-[(1E,3E,5E)-5-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;hexakis(tritide)?
2-[2-[1-benzhydryl-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3,4-dihydropyrrol-1-ium-2-ylidene]ethylidene]-5-chloro-3-ethyl-1,3-benzothiazole;(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;8-[(1E,3E,5E)-5-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;hexakis(tritide) has a molecular weight of 3471.90 g/mol, XLogP of 59.15, 40 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-benzhydryl-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3,4-dihydropyrrol-1-ium-2-ylidene]ethylidene]-5-chloro-3-ethyl-1,3-benzothiazole;(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;8-[(1E,3E,5E)-5-(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;hexakis(tritide) is sourced from PubChem (CID 159306590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).