4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;N-[(5E)-2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;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;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;3-ethyl-2-[[3-[3-[3-[(3-ethyl-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;methane;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;heptakis(tritide)

C257H250Cl3N11O4S10Se2 — CID 159879992

IUPAC4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;N-[(5E)-2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;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;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;3-ethyl-2-[[3-[3-[3-[(3-ethyl-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;methane;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;heptakis(tritide)
SMILESC.C.C.C(=Cc1sc2ccccc2[n+]1CCCOc1ccccc1)C=C1Sc2ccccc2N1CCCOc1ccccc1.C1=C(c2ccccc2)OC2=C(/C=C/C=C/C=C3\CCCc4c(-c5ccccc5)cc(-c5ccccc5)[o+]c43)CCCC2=C1c1ccccc1.CCN1C(=C/C=C2\CCC(C=Cc3sc4ccc(Cl)cc4[n+]3CC)=C2N(c2ccccc2)c2ccccc2)Sc2ccc(Cl)cc21.CCN1C(=CC2=CC(=CC=CC3=CC(=Cc4sc5ccccc5[n+]4CC)CC(C)(C)C3)CC(C)(C)C2)Sc2ccccc21.CCN1C(=CC=Cc2[se]c3ccccc3[n+]2CC)[Se]c2ccccc21.CCN1C(=CC=Cc2sc3ccc4ccccc4c3[n+]2CC)Sc2ccc3ccccc3c21.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-].[3H-]
InChIInChI=1S/C47H39O2.C44H34ClS2.C39H34Cl2N3S2.C39H45N2S2.C35H33N2O2S2.C29H25N2S2.C21H21N2Se2.3CH4.7H/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;1-3-42-33-25-29(40)19-21-35(33)45-37(42)23-17-27-15-16-28(18-24-38-43(4-2)34-26-30(41)20-22-36(34)46-38)39(27)44(31-11-7-5-8-12-31)32-13-9-6-10-14-32;1-7-40-32-16-9-11-18-34(32)42-36(40)22-30-20-28(24-38(3,4)26-30)14-13-15-29-21-31(27-39(5,6)25-29)23-37-41(8-2)33-17-10-12-19-35(33)43-37;1-3-14-28(15-4-1)38-26-12-24-36-30-18-7-9-20-32(30)40-34(36)22-11-23-35-37(31-19-8-10-21-33(31)41-35)25-13-27-39-29-16-5-2-6-17-29;1-3-30-26(32-24-18-16-20-10-5-7-12-22(20)28(24)30)14-9-15-27-31(4-2)29-23-13-8-6-11-21(23)17-19-25(29)33-27;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;5-14,17-26H,3-4,15-16H2,1-2H3;9-23H,7-8,24-27H2,1-6H3;1-11,14-23H,12-13,24-27H2;5-19H,3-4H2,1-2H3;5-15H,3-4H2,1-2H3;3*1H4;;;;;;;/q7*+1;;;;7*-1/i;;;;;;;;;;7*1+2
InChIKeyNTKCOIPAQUPUKI-KRFATTRDSA-N
MW4155.91 g/mol
LogP71.50
Rot. Bonds48

About 4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;N-[(5E)-2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;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;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;3-ethyl-2-[[3-[3-[3-[(3-ethyl-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;methane;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;heptakis(tritide)

4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;N-[(5E)-2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;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;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;3-ethyl-2-[[3-[3-[3-[(3-ethyl-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;methane;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;heptakis(tritide) (PubChem CID 159879992) has the molecular formula C257H250Cl3N11O4S10Se2 and a molecular weight of 4155.91 g/mol. Its IUPAC name is 4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;N-[(5E)-2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;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;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;3-ethyl-2-[[3-[3-[3-[(3-ethyl-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;methane;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;heptakis(tritide).

Molecular Properties

Compound Name4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;N-[(5E)-2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;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;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;3-ethyl-2-[[3-[3-[3-[(3-ethyl-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;methane;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;heptakis(tritide)
PubChem CID159879992
Molecular FormulaC257H250Cl3N11O4S10Se2
Molecular Weight4155.91 g/mol
Exact Mass4152.49
IUPAC Name4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;N-[(5E)-2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;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;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;3-ethyl-2-[[3-[3-[3-[(3-ethyl-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;methane;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;heptakis(tritide)
SMILESC.C.C.C(=Cc1sc2ccccc2[n+]1CCCOc1ccccc1)C=C1Sc2ccccc2N1CCCOc1ccccc1.C1=C(c2ccccc2)OC2=C(/C=C/C=C/C=C3\CCCc4c(-c5ccccc5)cc(-c5ccccc5)[o+]c43)CCCC2=C1c1ccccc1.CCN1C(=C/C=C2\CCC(C=Cc3sc4ccc(Cl)cc4[n+]3CC)=C2N(c2ccccc2)c2ccccc2)Sc2ccc(Cl)cc21.CCN1C(=CC2=CC(=CC=CC3=CC(=Cc4sc5ccccc5[n+]4CC)CC(C)(C)C3)CC(C)(C)C2)Sc2ccccc21.CCN1C(=CC=Cc2[se]c3ccccc3[n+]2CC)[Se]c2ccccc21.CCN1C(=CC=Cc2sc3ccc4ccccc4c3[n+]2CC)Sc2ccc3ccccc3c21.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-].[3H-]
InChIInChI=1S/C47H39O2.C44H34ClS2.C39H34Cl2N3S2.C39H45N2S2.C35H33N2O2S2.C29H25N2S2.C21H21N2Se2.3CH4.7H/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;1-3-42-33-25-29(40)19-21-35(33)45-37(42)23-17-27-15-16-28(18-24-38-43(4-2)34-26-30(41)20-22-36(34)46-38)39(27)44(31-11-7-5-8-12-31)32-13-9-6-10-14-32;1-7-40-32-16-9-11-18-34(32)42-36(40)22-30-20-28(24-38(3,4)26-30)14-13-15-29-21-31(27-39(5,6)25-29)23-37-41(8-2)33-17-10-12-19-35(33)43-37;1-3-14-28(15-4-1)38-26-12-24-36-30-18-7-9-20-32(30)40-34(36)22-11-23-35-37(31-19-8-10-21-33(31)41-35)25-13-27-39-29-16-5-2-6-17-29;1-3-30-26(32-24-18-16-20-10-5-7-12-22(20)28(24)30)14-9-15-27-31(4-2)29-23-13-8-6-11-21(23)17-19-25(29)33-27;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;5-14,17-26H,3-4,15-16H2,1-2H3;9-23H,7-8,24-27H2,1-6H3;1-11,14-23H,12-13,24-27H2;5-19H,3-4H2,1-2H3;5-15H,3-4H2,1-2H3;3*1H4;;;;;;;/q7*+1;;;;7*-1/i;;;;;;;;;;7*1+2
InChIKeyNTKCOIPAQUPUKI-KRFATTRDSA-N
XLogP71.50
TPSA77.83 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds48
Heavy Atoms287
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004155.91
LogP ≤ 571.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;N-[(5E)-2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;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;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;3-ethyl-2-[[3-[3-[3-[(3-ethyl-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;methane;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;heptakis(tritide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;N-[(5E)-2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;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;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;3-ethyl-2-[[3-[3-[3-[(3-ethyl-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;methane;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;heptakis(tritide)?
The IUPAC name of 4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;N-[(5E)-2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;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;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;3-ethyl-2-[[3-[3-[3-[(3-ethyl-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;methane;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;heptakis(tritide) (CID 159879992) is 4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;N-[(5E)-2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;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;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;3-ethyl-2-[[3-[3-[3-[(3-ethyl-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;methane;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;heptakis(tritide).
What is the SMILES notation for 4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;N-[(5E)-2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;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;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;3-ethyl-2-[[3-[3-[3-[(3-ethyl-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;methane;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;heptakis(tritide)?
The canonical SMILES for 4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;N-[(5E)-2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;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;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;3-ethyl-2-[[3-[3-[3-[(3-ethyl-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;methane;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;heptakis(tritide) is C.C.C.C(=Cc1sc2ccccc2[n+]1CCCOc1ccccc1)C=C1Sc2ccccc2N1CCCOc1ccccc1.C1=C(c2ccccc2)OC2=C(/C=C/C=C/C=C3\CCCc4c(-c5ccccc5)cc(-c5ccccc5)[o+]c43)CCCC2=C1c1ccccc1.CCN1C(=C/C=C2\CCC(C=Cc3sc4ccc(Cl)cc4[n+]3CC)=C2N(c2ccccc2)c2ccccc2)Sc2ccc(Cl)cc21.CCN1C(=CC2=CC(=CC=CC3=CC(=Cc4sc5ccccc5[n+]4CC)CC(C)(C)C3)CC(C)(C)C2)Sc2ccccc21.CCN1C(=CC=Cc2[se]c3ccccc3[n+]2CC)[Se]c2ccccc21.CCN1C(=CC=Cc2sc3ccc4ccccc4c3[n+]2CC)Sc2ccc3ccccc3c21.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-].[3H-].
What is the InChIKey of 4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;N-[(5E)-2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;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;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;3-ethyl-2-[[3-[3-[3-[(3-ethyl-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;methane;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;heptakis(tritide)?
The InChIKey is NTKCOIPAQUPUKI-KRFATTRDSA-N. The full InChI is InChI=1S/C47H39O2.C44H34ClS2.C39H34Cl2N3S2.C39H45N2S2.C35H33N2O2S2.C29H25N2S2.C21H21N2Se2.3CH4.7H/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;1-3-42-33-25-29(40)19-21-35(33)45-37(42)23-17-27-15-16-28(18-24-38-43(4-2)34-26-30(41)20-22-36(34)46-38)39(27)44(31-11-7-5-8-12-31)32-13-9-6-10-14-32;1-7-40-32-16-9-11-18-34(32)42-36(40)22-30-20-28(24-38(3,4)26-30)14-13-15-29-21-31(27-39(5,6)25-29)23-37-41(8-2)33-17-10-12-19-35(33)43-37;1-3-14-28(15-4-1)38-26-12-24-36-30-18-7-9-20-32(30)40-34(36)22-11-23-35-37(31-19-8-10-21-33(31)41-35)25-13-27-39-29-16-5-2-6-17-29;1-3-30-26(32-24-18-16-20-10-5-7-12-22(20)28(24)30)14-9-15-27-31(4-2)29-23-13-8-6-11-21(23)17-19-25(29)33-27;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;5-14,17-26H,3-4,15-16H2,1-2H3;9-23H,7-8,24-27H2,1-6H3;1-11,14-23H,12-13,24-27H2;5-19H,3-4H2,1-2H3;5-15H,3-4H2,1-2H3;3*1H4;;;;;;;/q7*+1;;;;7*-1/i;;;;;;;;;;7*1+2.
What are the key properties of 4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;N-[(5E)-2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;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;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;3-ethyl-2-[[3-[3-[3-[(3-ethyl-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;methane;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;heptakis(tritide)?
4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;N-[(5E)-2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;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;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;3-ethyl-2-[[3-[3-[3-[(3-ethyl-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;methane;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;heptakis(tritide) has a molecular weight of 4155.91 g/mol, XLogP of 71.50, 48 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[(3E)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;N-[(5E)-2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;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;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzoselenazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoselenazole;3-ethyl-2-[[3-[3-[3-[(3-ethyl-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;methane;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;heptakis(tritide) is sourced from PubChem (CID 159879992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).