2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;(5E)-5-[(Z,4Z)-3-ethoxy-4-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3-ethyl-2-[(Z)-(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)methyl]-1,3-thiazol-3-ium-4-one;(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2Z)-3-hexyl-2-[(E)-3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;3-methyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1-methyl-2-[2-methyl-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-propyl-2-[3-(3-propyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole

C212H220ClN17O10S7+8 — CID 158467962

IUPAC2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;(5E)-5-[(Z,4Z)-3-ethoxy-4-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3-ethyl-2-[(Z)-(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)methyl]-1,3-thiazol-3-ium-4-one;(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2Z)-3-hexyl-2-[(E)-3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;3-methyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1-methyl-2-[2-methyl-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-propyl-2-[3-(3-propyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole
SMILESCC(=Cc1sc2ccc3ccccc3c2[n+]1C)C=C1Sc2ccc3ccccc3c2N1C.CCCCCCN1/C(=C/C=C/c2oc3ccccc3[n+]2CCCCCC)Oc2ccccc21.CCCN1C(=CC=Cc2oc3ccccc3[n+]2CCC)Oc2ccccc21.CCN1/C(=C/C=Cc2oc3ccccc3[n+]2CC)Oc2ccccc21.CCN1/C(=C/C=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21.CCOC(=C\C=C1\SC(/C=C2\SC(c3ccccc3)=C(c3ccccc3)N2CC)=[N+](CC)C1=O)/C=C1\Sc2ccc(C)cc2N1CC.CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.CN1C(=CC=Cc2oc3ccccc3[n+]2C)Oc2ccccc21
InChIInChI=1S/C39H40N3O2S3.C32H36ClN2.C29H37N2O2.C28H23N2S2.C23H25N2O2.C21H21N2O2.C21H21N2S2.C19H17N2O2/c1-6-40-31-24-27(5)20-22-32(31)45-34(40)25-30(44-9-4)21-23-33-39(43)42(8-3)36(46-33)26-35-41(7-2)37(28-16-12-10-13-17-28)38(47-35)29-18-14-11-15-19-29;1-31(2)24-14-7-9-16-26(24)34(5)28(31)20-18-22-12-11-13-23(30(22)33)19-21-29-32(3,4)25-15-8-10-17-27(25)35(29)6;1-3-5-7-13-22-30-24-16-9-11-18-26(24)32-28(30)20-15-21-29-31(23-14-8-6-4-2)25-17-10-12-19-27(25)33-29;1-18(16-25-29(2)27-21-10-6-4-8-19(21)12-14-23(27)31-25)17-26-30(3)28-22-11-7-5-9-20(22)13-15-24(28)32-26;1-3-16-24-18-10-5-7-12-20(18)26-22(24)14-9-15-23-25(17-4-2)19-11-6-8-13-21(19)27-23;2*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;1-20-14-8-3-5-10-16(14)22-18(20)12-7-13-19-21(2)15-9-4-6-11-17(15)23-19/h10-26H,6-9H2,1-5H3;7-10,14-21H,11-13H2,1-6H3;9-12,15-21H,3-8,13-14,22-23H2,1-2H3;4-17H,1-3H3;5-15H,3-4,16-17H2,1-2H3;2*5-15H,3-4H2,1-2H3;3-13H,1-2H3/q8*+1/b30-21-,33-23+,34-25-;;;;;;;
InChIKeyWSYVSLYNXMYEHA-RDHRNEOMSA-N
MW3426.12 g/mol
LogP52.17
Rot. Bonds43

About 2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;(5E)-5-[(Z,4Z)-3-ethoxy-4-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3-ethyl-2-[(Z)-(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)methyl]-1,3-thiazol-3-ium-4-one;(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2Z)-3-hexyl-2-[(E)-3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;3-methyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1-methyl-2-[2-methyl-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-propyl-2-[3-(3-propyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole

2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;(5E)-5-[(Z,4Z)-3-ethoxy-4-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3-ethyl-2-[(Z)-(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)methyl]-1,3-thiazol-3-ium-4-one;(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2Z)-3-hexyl-2-[(E)-3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;3-methyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1-methyl-2-[2-methyl-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-propyl-2-[3-(3-propyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole (PubChem CID 158467962) has the molecular formula C212H220ClN17O10S7+8 and a molecular weight of 3426.12 g/mol. Its IUPAC name is 2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;(5E)-5-[(Z,4Z)-3-ethoxy-4-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3-ethyl-2-[(Z)-(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)methyl]-1,3-thiazol-3-ium-4-one;(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2Z)-3-hexyl-2-[(E)-3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;3-methyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1-methyl-2-[2-methyl-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-propyl-2-[3-(3-propyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;(5E)-5-[(Z,4Z)-3-ethoxy-4-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3-ethyl-2-[(Z)-(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)methyl]-1,3-thiazol-3-ium-4-one;(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2Z)-3-hexyl-2-[(E)-3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;3-methyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1-methyl-2-[2-methyl-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-propyl-2-[3-(3-propyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole
PubChem CID158467962
Molecular FormulaC212H220ClN17O10S7+8
Molecular Weight3426.12 g/mol
Exact Mass3422.49
IUPAC Name2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;(5E)-5-[(Z,4Z)-3-ethoxy-4-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3-ethyl-2-[(Z)-(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)methyl]-1,3-thiazol-3-ium-4-one;(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2Z)-3-hexyl-2-[(E)-3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;3-methyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1-methyl-2-[2-methyl-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-propyl-2-[3-(3-propyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole
SMILESCC(=Cc1sc2ccc3ccccc3c2[n+]1C)C=C1Sc2ccc3ccccc3c2N1C.CCCCCCN1/C(=C/C=C/c2oc3ccccc3[n+]2CCCCCC)Oc2ccccc21.CCCN1C(=CC=Cc2oc3ccccc3[n+]2CCC)Oc2ccccc21.CCN1/C(=C/C=Cc2oc3ccccc3[n+]2CC)Oc2ccccc21.CCN1/C(=C/C=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21.CCOC(=C\C=C1\SC(/C=C2\SC(c3ccccc3)=C(c3ccccc3)N2CC)=[N+](CC)C1=O)/C=C1\Sc2ccc(C)cc2N1CC.CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.CN1C(=CC=Cc2oc3ccccc3[n+]2C)Oc2ccccc21
InChIInChI=1S/C39H40N3O2S3.C32H36ClN2.C29H37N2O2.C28H23N2S2.C23H25N2O2.C21H21N2O2.C21H21N2S2.C19H17N2O2/c1-6-40-31-24-27(5)20-22-32(31)45-34(40)25-30(44-9-4)21-23-33-39(43)42(8-3)36(46-33)26-35-41(7-2)37(28-16-12-10-13-17-28)38(47-35)29-18-14-11-15-19-29;1-31(2)24-14-7-9-16-26(24)34(5)28(31)20-18-22-12-11-13-23(30(22)33)19-21-29-32(3,4)25-15-8-10-17-27(25)35(29)6;1-3-5-7-13-22-30-24-16-9-11-18-26(24)32-28(30)20-15-21-29-31(23-14-8-6-4-2)25-17-10-12-19-27(25)33-29;1-18(16-25-29(2)27-21-10-6-4-8-19(21)12-14-23(27)31-25)17-26-30(3)28-22-11-7-5-9-20(22)13-15-24(28)32-26;1-3-16-24-18-10-5-7-12-20(18)26-22(24)14-9-15-23-25(17-4-2)19-11-6-8-13-21(19)27-23;2*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;1-20-14-8-3-5-10-16(14)22-18(20)12-7-13-19-21(2)15-9-4-6-11-17(15)23-19/h10-26H,6-9H2,1-5H3;7-10,14-21H,11-13H2,1-6H3;9-12,15-21H,3-8,13-14,22-23H2,1-2H3;4-17H,1-3H3;5-15H,3-4,16-17H2,1-2H3;2*5-15H,3-4H2,1-2H3;3-13H,1-2H3/q8*+1/b30-21-,33-23+,34-25-;;;;;;;
InChIKeyWSYVSLYNXMYEHA-RDHRNEOMSA-N
XLogP52.17
TPSA174.24 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds43
Heavy Atoms247
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003426.12
LogP ≤ 552.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;(5E)-5-[(Z,4Z)-3-ethoxy-4-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3-ethyl-2-[(Z)-(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)methyl]-1,3-thiazol-3-ium-4-one;(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2Z)-3-hexyl-2-[(E)-3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;3-methyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1-methyl-2-[2-methyl-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-propyl-2-[3-(3-propyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;(5E)-5-[(Z,4Z)-3-ethoxy-4-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3-ethyl-2-[(Z)-(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)methyl]-1,3-thiazol-3-ium-4-one;(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2Z)-3-hexyl-2-[(E)-3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;3-methyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1-methyl-2-[2-methyl-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-propyl-2-[3-(3-propyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole?
The IUPAC name of 2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;(5E)-5-[(Z,4Z)-3-ethoxy-4-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3-ethyl-2-[(Z)-(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)methyl]-1,3-thiazol-3-ium-4-one;(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2Z)-3-hexyl-2-[(E)-3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;3-methyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1-methyl-2-[2-methyl-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-propyl-2-[3-(3-propyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole (CID 158467962) is 2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;(5E)-5-[(Z,4Z)-3-ethoxy-4-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3-ethyl-2-[(Z)-(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)methyl]-1,3-thiazol-3-ium-4-one;(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2Z)-3-hexyl-2-[(E)-3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;3-methyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1-methyl-2-[2-methyl-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-propyl-2-[3-(3-propyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;(5E)-5-[(Z,4Z)-3-ethoxy-4-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3-ethyl-2-[(Z)-(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)methyl]-1,3-thiazol-3-ium-4-one;(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2Z)-3-hexyl-2-[(E)-3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;3-methyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1-methyl-2-[2-methyl-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-propyl-2-[3-(3-propyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole?
The canonical SMILES for 2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;(5E)-5-[(Z,4Z)-3-ethoxy-4-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3-ethyl-2-[(Z)-(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)methyl]-1,3-thiazol-3-ium-4-one;(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2Z)-3-hexyl-2-[(E)-3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;3-methyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1-methyl-2-[2-methyl-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-propyl-2-[3-(3-propyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole is CC(=Cc1sc2ccc3ccccc3c2[n+]1C)C=C1Sc2ccc3ccccc3c2N1C.CCCCCCN1/C(=C/C=C/c2oc3ccccc3[n+]2CCCCCC)Oc2ccccc21.CCCN1C(=CC=Cc2oc3ccccc3[n+]2CCC)Oc2ccccc21.CCN1/C(=C/C=Cc2oc3ccccc3[n+]2CC)Oc2ccccc21.CCN1/C(=C/C=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21.CCOC(=C\C=C1\SC(/C=C2\SC(c3ccccc3)=C(c3ccccc3)N2CC)=[N+](CC)C1=O)/C=C1\Sc2ccc(C)cc2N1CC.CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.CN1C(=CC=Cc2oc3ccccc3[n+]2C)Oc2ccccc21.
What is the InChIKey of 2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;(5E)-5-[(Z,4Z)-3-ethoxy-4-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3-ethyl-2-[(Z)-(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)methyl]-1,3-thiazol-3-ium-4-one;(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2Z)-3-hexyl-2-[(E)-3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;3-methyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1-methyl-2-[2-methyl-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-propyl-2-[3-(3-propyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole?
The InChIKey is WSYVSLYNXMYEHA-RDHRNEOMSA-N. The full InChI is InChI=1S/C39H40N3O2S3.C32H36ClN2.C29H37N2O2.C28H23N2S2.C23H25N2O2.C21H21N2O2.C21H21N2S2.C19H17N2O2/c1-6-40-31-24-27(5)20-22-32(31)45-34(40)25-30(44-9-4)21-23-33-39(43)42(8-3)36(46-33)26-35-41(7-2)37(28-16-12-10-13-17-28)38(47-35)29-18-14-11-15-19-29;1-31(2)24-14-7-9-16-26(24)34(5)28(31)20-18-22-12-11-13-23(30(22)33)19-21-29-32(3,4)25-15-8-10-17-27(25)35(29)6;1-3-5-7-13-22-30-24-16-9-11-18-26(24)32-28(30)20-15-21-29-31(23-14-8-6-4-2)25-17-10-12-19-27(25)33-29;1-18(16-25-29(2)27-21-10-6-4-8-19(21)12-14-23(27)31-25)17-26-30(3)28-22-11-7-5-9-20(22)13-15-24(28)32-26;1-3-16-24-18-10-5-7-12-20(18)26-22(24)14-9-15-23-25(17-4-2)19-11-6-8-13-21(19)27-23;2*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;1-20-14-8-3-5-10-16(14)22-18(20)12-7-13-19-21(2)15-9-4-6-11-17(15)23-19/h10-26H,6-9H2,1-5H3;7-10,14-21H,11-13H2,1-6H3;9-12,15-21H,3-8,13-14,22-23H2,1-2H3;4-17H,1-3H3;5-15H,3-4,16-17H2,1-2H3;2*5-15H,3-4H2,1-2H3;3-13H,1-2H3/q8*+1/b30-21-,33-23+,34-25-;;;;;;;.
What are the key properties of 2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;(5E)-5-[(Z,4Z)-3-ethoxy-4-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3-ethyl-2-[(Z)-(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)methyl]-1,3-thiazol-3-ium-4-one;(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2Z)-3-hexyl-2-[(E)-3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;3-methyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1-methyl-2-[2-methyl-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-propyl-2-[3-(3-propyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole?
2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;(5E)-5-[(Z,4Z)-3-ethoxy-4-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3-ethyl-2-[(Z)-(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)methyl]-1,3-thiazol-3-ium-4-one;(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2Z)-3-hexyl-2-[(E)-3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;3-methyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1-methyl-2-[2-methyl-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-propyl-2-[3-(3-propyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole has a molecular weight of 3426.12 g/mol, XLogP of 52.17, 43 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;(5E)-5-[(Z,4Z)-3-ethoxy-4-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3-ethyl-2-[(Z)-(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)methyl]-1,3-thiazol-3-ium-4-one;(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2Z)-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2Z)-3-hexyl-2-[(E)-3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;3-methyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1-methyl-2-[2-methyl-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-propyl-2-[3-(3-propyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole is sourced from PubChem (CID 158467962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).