2-[2-[2-chloro-3-[2-[1-(methoxymethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(methoxymethyl)-3,3-dimethylindole;(2Z)-3-(3-phenoxypropyl)-2-[(E)-3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole

C69H73ClN4O4S2+2 — CID 91870980

IUPAC2-[2-[2-chloro-3-[2-[1-(methoxymethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(methoxymethyl)-3,3-dimethylindole;(2Z)-3-(3-phenoxypropyl)-2-[(E)-3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole
SMILESC(/C=C/c1sc2ccccc2[n+]1CCCOc1ccccc1)=C1/Sc2ccccc2N1CCCOc1ccccc1.COCN1C(=CC=C2CCCC(C=CC3=[N+](COC)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21
InChIInChI=1S/C35H33N2O2S2.C34H40ClN2O2/c1-3-14-28(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;1-33(2)26-14-7-9-16-28(26)36(22-38-5)30(33)20-18-24-12-11-13-25(32(24)35)19-21-31-34(3,4)27-15-8-10-17-29(27)37(31)23-39-6/h1-11,14-23H,12-13,24-27H2;7-10,14-21H,11-13,22-23H2,1-6H3/q2*+1
InChIKeyJLOCCLSCGDHGLX-UHFFFAOYSA-N
MW1121.95 g/mol
LogP16.71
Rot. Bonds19

About 2-[2-[2-chloro-3-[2-[1-(methoxymethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(methoxymethyl)-3,3-dimethylindole;(2Z)-3-(3-phenoxypropyl)-2-[(E)-3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole

2-[2-[2-chloro-3-[2-[1-(methoxymethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(methoxymethyl)-3,3-dimethylindole;(2Z)-3-(3-phenoxypropyl)-2-[(E)-3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole (PubChem CID 91870980) has the molecular formula C69H73ClN4O4S2+2 and a molecular weight of 1121.95 g/mol. Its IUPAC name is 2-[2-[2-chloro-3-[2-[1-(methoxymethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(methoxymethyl)-3,3-dimethylindole;(2Z)-3-(3-phenoxypropyl)-2-[(E)-3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-[2-chloro-3-[2-[1-(methoxymethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(methoxymethyl)-3,3-dimethylindole;(2Z)-3-(3-phenoxypropyl)-2-[(E)-3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole
PubChem CID91870980
Molecular FormulaC69H73ClN4O4S2+2
Molecular Weight1121.95 g/mol
Exact Mass1120.48
IUPAC Name2-[2-[2-chloro-3-[2-[1-(methoxymethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(methoxymethyl)-3,3-dimethylindole;(2Z)-3-(3-phenoxypropyl)-2-[(E)-3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole
SMILESC(/C=C/c1sc2ccccc2[n+]1CCCOc1ccccc1)=C1/Sc2ccccc2N1CCCOc1ccccc1.COCN1C(=CC=C2CCCC(C=CC3=[N+](COC)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21
InChIInChI=1S/C35H33N2O2S2.C34H40ClN2O2/c1-3-14-28(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;1-33(2)26-14-7-9-16-28(26)36(22-38-5)30(33)20-18-24-12-11-13-25(32(24)35)19-21-31-34(3,4)27-15-8-10-17-29(27)37(31)23-39-6/h1-11,14-23H,12-13,24-27H2;7-10,14-21H,11-13,22-23H2,1-6H3/q2*+1
InChIKeyJLOCCLSCGDHGLX-UHFFFAOYSA-N
XLogP16.71
TPSA50.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001121.95
LogP ≤ 516.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[2-[2-chloro-3-[2-[1-(methoxymethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(methoxymethyl)-3,3-dimethylindole;(2Z)-3-(3-phenoxypropyl)-2-[(E)-3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole with MolForge

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Related Compounds

2-[2-[[2-[[2-(1,3-Benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole
CID 139219154
Benzothiazolium, 3-ethyl-2-[3-[2-[(3-ethyl-2(3H)-benzothiazolylidene)methyl]-4H-1-benzopyran-4-ylidene]-1-propen-1-yl]-, iodide (1:1)
CID 6453085
2-[5-[1-[3-(1,3-Benzothiazol-2-yl)-4-methoxyphenyl]-2,2-diphenylethenyl]-2-methoxyphenyl]-1,3-benzothiazole
CID 168303784
(2Z)-3-ethyl-2-[[(4Z)-4-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]chromen-2-yl]methylidene]-1,3-benzothiazole
CID 6912084
3-Ethyl-2-(3-{2-[(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-4H-1-benzopyran-4-ylidene}prop-1-en-1-yl)-1,3-benzothiazol-3-ium iodide
CID 78411015
[2-[[2-[3-[3-[(2-Acetyloxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]methyl]phenyl] acetate
CID 20278024
2-[1-[4-[3-(1,3-Benzothiazol-2-yl)-1-(4-methoxyphenyl)indol-2-yl]phenyl]-2-phenylindol-3-yl]-1,3-benzothiazole
CID 21301869
2-[1-(4-Methoxyphenyl)-2-[9-(4-methoxyphenyl)carbazol-3-yl]indol-3-yl]-1,3-benzothiazole
CID 21301876
N-[4-[3-(1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)indol-2-yl]phenyl]-4-[3-(1,3-benzothiazol-2-yl)-1-phenylindol-2-yl]-N-[4-[3-(1,3-benzothiazol-2-yl)-1-phenylindol-2-yl]phenyl]aniline
CID 21301880
2-[2-[4-(3,6-Ditert-butylcarbazol-9-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole
CID 21301882
(2Z)-3-(3-phenoxypropyl)-2-[(E)-3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole
CID 21340002
(2Z)-6-chloro-2-[(2E)-2-[3-[(E)-2-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole
CID 44669666

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-chloro-3-[2-[1-(methoxymethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(methoxymethyl)-3,3-dimethylindole;(2Z)-3-(3-phenoxypropyl)-2-[(E)-3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole?
The IUPAC name of 2-[2-[2-chloro-3-[2-[1-(methoxymethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(methoxymethyl)-3,3-dimethylindole;(2Z)-3-(3-phenoxypropyl)-2-[(E)-3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole (CID 91870980) is 2-[2-[2-chloro-3-[2-[1-(methoxymethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(methoxymethyl)-3,3-dimethylindole;(2Z)-3-(3-phenoxypropyl)-2-[(E)-3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-[2-chloro-3-[2-[1-(methoxymethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(methoxymethyl)-3,3-dimethylindole;(2Z)-3-(3-phenoxypropyl)-2-[(E)-3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole?
The canonical SMILES for 2-[2-[2-chloro-3-[2-[1-(methoxymethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(methoxymethyl)-3,3-dimethylindole;(2Z)-3-(3-phenoxypropyl)-2-[(E)-3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole is C(/C=C/c1sc2ccccc2[n+]1CCCOc1ccccc1)=C1/Sc2ccccc2N1CCCOc1ccccc1.COCN1C(=CC=C2CCCC(C=CC3=[N+](COC)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.
What is the InChIKey of 2-[2-[2-chloro-3-[2-[1-(methoxymethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(methoxymethyl)-3,3-dimethylindole;(2Z)-3-(3-phenoxypropyl)-2-[(E)-3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole?
The InChIKey is JLOCCLSCGDHGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N2O2S2.C34H40ClN2O2/c1-3-14-28(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;1-33(2)26-14-7-9-16-28(26)36(22-38-5)30(33)20-18-24-12-11-13-25(32(24)35)19-21-31-34(3,4)27-15-8-10-17-29(27)37(31)23-39-6/h1-11,14-23H,12-13,24-27H2;7-10,14-21H,11-13,22-23H2,1-6H3/q2*+1.
What are the key properties of 2-[2-[2-chloro-3-[2-[1-(methoxymethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(methoxymethyl)-3,3-dimethylindole;(2Z)-3-(3-phenoxypropyl)-2-[(E)-3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole?
2-[2-[2-chloro-3-[2-[1-(methoxymethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(methoxymethyl)-3,3-dimethylindole;(2Z)-3-(3-phenoxypropyl)-2-[(E)-3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole has a molecular weight of 1121.95 g/mol, XLogP of 16.71, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-chloro-3-[2-[1-(methoxymethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(methoxymethyl)-3,3-dimethylindole;(2Z)-3-(3-phenoxypropyl)-2-[(E)-3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole is sourced from PubChem (CID 91870980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).