[4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-[4-(dibutylamino)cyclohexa-2,5-dien-1-ylidene]-[4-(dibutylamino)phenyl]azanium;(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-2,3-dihydro-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;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;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;bis(1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline);1-ethyl-2-[3-(1-ethyl-2H-quinolin-2-yl)prop-1-enyl]quinolin-1-ium;methane;octakis(tritide)

C355H424ClN22O2S4Se2+3 — CID 158114837

IUPAC[4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-[4-(dibutylamino)cyclohexa-2,5-dien-1-ylidene]-[4-(dibutylamino)phenyl]azanium;(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-2,3-dihydro-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;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;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;bis(1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline);1-ethyl-2-[3-(1-ethyl-2H-quinolin-2-yl)prop-1-enyl]quinolin-1-ium;methane;octakis(tritide)
SMILESC.C1=C(c2ccccc2)OC2=C(/C=C/C=C/C=C3\CCCc4c(-c5ccccc5)cc(-c5ccccc5)[o+]c43)CCCC2=C1c1ccccc1.CCCCN(CCCC)c1ccc(N(c2ccc(N(CCCC)CCCC)cc2)c2ccc([N+](=C3C=CC(=[N+](CCCC)CCCC)C=C3)c3ccc(N(CCCC)CCCC)cc3)cc2)cc1.CCCCN(CCCC)c1ccc([N+](=C2C=CC(N(CCCC)CCCC)C=C2)c2ccc([NH+](c3ccc(N(CCCC)CCCC)cc3)c3ccc(N(CCCC)CCCC)cc3)cc2)cc1.CCCCN1/C(=C/C2=C/C(=C/C=C/C3=C/C(=C/C4Sc5ccccc5[NH+]4CCCC)CC(C)(C)C3)CC(C)(C)C2)Sc2ccccc21.CCN1C(=CC=Cc2[se]c3ccccc3[n+]2CC)[Se]c2ccccc21.CCN1C=CC(=CC=Cc2cc[n+](CC)c3ccccc23)c2ccccc21.CCN1C=CC(=CC=Cc2cc[n+](CC)c3ccccc23)c2ccccc21.CCN1c2ccccc2C=CC1CC=Cc1ccc2ccccc2[n+]1CC.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-].[3H-]
InChIInChI=1S/C62H93N6.C62H92N6.C47H39O2.C44H34ClS2.C43H54N2S2.2C25H25N2.C25H27N2.C21H21N2Se2.CH4.8H/c2*1-9-17-45-63(46-18-10-2)53-25-33-57(34-26-53)67(58-35-27-54(28-36-58)64(47-19-11-3)48-20-12-4)61-41-43-62(44-42-61)68(59-37-29-55(30-38-59)65(49-21-13-5)50-22-14-6)60-39-31-56(32-40-60)66(51-23-15-7)52-24-16-8;1-6-18-34(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;2*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;1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2;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;;;;;;;;;/h25-44,53H,9-24,45-52H2,1-8H3;25-44H,9-24,45-52H2,1-8H3;1-15,18-27,32-33H,16-17,28-31H2;1-12,14-21,24-31H,13,22-23H2;11-21,24-27,40H,7-10,22-23,28-31H2,1-6H3;2*5-19H,3-4H2,1-2H3;5-12,14-19,23H,3-4,13H2,1-2H3;5-15H,3-4H2,1-2H3;1H4;;;;;;;;/q+1;+2;2*+1;;4*+1;;8*-1/p+2/b67-57-;;;;16-15+,33-17-,34-26-,41-27-;;;;;;;;;;;;;/i;;;;;;;;;;8*1+2
InChIKeyFQWIVIUGFDNLEM-MSFZTYQXSA-P
MW5369.15 g/mol
LogP91.74
Rot. Bonds106

About [4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-[4-(dibutylamino)cyclohexa-2,5-dien-1-ylidene]-[4-(dibutylamino)phenyl]azanium;(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-2,3-dihydro-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;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;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;bis(1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline);1-ethyl-2-[3-(1-ethyl-2H-quinolin-2-yl)prop-1-enyl]quinolin-1-ium;methane;octakis(tritide)

[4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-[4-(dibutylamino)cyclohexa-2,5-dien-1-ylidene]-[4-(dibutylamino)phenyl]azanium;(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-2,3-dihydro-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;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;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;bis(1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline);1-ethyl-2-[3-(1-ethyl-2H-quinolin-2-yl)prop-1-enyl]quinolin-1-ium;methane;octakis(tritide) (PubChem CID 158114837) has the molecular formula C355H424ClN22O2S4Se2+3 and a molecular weight of 5369.15 g/mol. Its IUPAC name is [4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-[4-(dibutylamino)cyclohexa-2,5-dien-1-ylidene]-[4-(dibutylamino)phenyl]azanium;(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-2,3-dihydro-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;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;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;bis(1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline);1-ethyl-2-[3-(1-ethyl-2H-quinolin-2-yl)prop-1-enyl]quinolin-1-ium;methane;octakis(tritide).

Molecular Properties

Compound Name[4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-[4-(dibutylamino)cyclohexa-2,5-dien-1-ylidene]-[4-(dibutylamino)phenyl]azanium;(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-2,3-dihydro-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;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;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;bis(1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline);1-ethyl-2-[3-(1-ethyl-2H-quinolin-2-yl)prop-1-enyl]quinolin-1-ium;methane;octakis(tritide)
PubChem CID158114837
Molecular FormulaC355H424ClN22O2S4Se2+3
Molecular Weight5369.15 g/mol
Exact Mass5366.13
IUPAC Name[4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-[4-(dibutylamino)cyclohexa-2,5-dien-1-ylidene]-[4-(dibutylamino)phenyl]azanium;(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-2,3-dihydro-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;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;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;bis(1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline);1-ethyl-2-[3-(1-ethyl-2H-quinolin-2-yl)prop-1-enyl]quinolin-1-ium;methane;octakis(tritide)
SMILESC.C1=C(c2ccccc2)OC2=C(/C=C/C=C/C=C3\CCCc4c(-c5ccccc5)cc(-c5ccccc5)[o+]c43)CCCC2=C1c1ccccc1.CCCCN(CCCC)c1ccc(N(c2ccc(N(CCCC)CCCC)cc2)c2ccc([N+](=C3C=CC(=[N+](CCCC)CCCC)C=C3)c3ccc(N(CCCC)CCCC)cc3)cc2)cc1.CCCCN(CCCC)c1ccc([N+](=C2C=CC(N(CCCC)CCCC)C=C2)c2ccc([NH+](c3ccc(N(CCCC)CCCC)cc3)c3ccc(N(CCCC)CCCC)cc3)cc2)cc1.CCCCN1/C(=C/C2=C/C(=C/C=C/C3=C/C(=C/C4Sc5ccccc5[NH+]4CCCC)CC(C)(C)C3)CC(C)(C)C2)Sc2ccccc21.CCN1C(=CC=Cc2[se]c3ccccc3[n+]2CC)[Se]c2ccccc21.CCN1C=CC(=CC=Cc2cc[n+](CC)c3ccccc23)c2ccccc21.CCN1C=CC(=CC=Cc2cc[n+](CC)c3ccccc23)c2ccccc21.CCN1c2ccccc2C=CC1CC=Cc1ccc2ccccc2[n+]1CC.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-].[3H-]
InChIInChI=1S/C62H93N6.C62H92N6.C47H39O2.C44H34ClS2.C43H54N2S2.2C25H25N2.C25H27N2.C21H21N2Se2.CH4.8H/c2*1-9-17-45-63(46-18-10-2)53-25-33-57(34-26-53)67(58-35-27-54(28-36-58)64(47-19-11-3)48-20-12-4)61-41-43-62(44-42-61)68(59-37-29-55(30-38-59)65(49-21-13-5)50-22-14-6)60-39-31-56(32-40-60)66(51-23-15-7)52-24-16-8;1-6-18-34(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;2*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;1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2;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;;;;;;;;;/h25-44,53H,9-24,45-52H2,1-8H3;25-44H,9-24,45-52H2,1-8H3;1-15,18-27,32-33H,16-17,28-31H2;1-12,14-21,24-31H,13,22-23H2;11-21,24-27,40H,7-10,22-23,28-31H2,1-6H3;2*5-19H,3-4H2,1-2H3;5-12,14-19,23H,3-4,13H2,1-2H3;5-15H,3-4H2,1-2H3;1H4;;;;;;;;/q+1;+2;2*+1;;4*+1;;8*-1/p+2/b67-57-;;;;16-15+,33-17-,34-26-,41-27-;;;;;;;;;;;;;/i;;;;;;;;;;8*1+2
InChIKeyFQWIVIUGFDNLEM-MSFZTYQXSA-P
XLogP91.74
TPSA96.08 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds106
Heavy Atoms386
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005369.15
LogP ≤ 591.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze [4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-[4-(dibutylamino)cyclohexa-2,5-dien-1-ylidene]-[4-(dibutylamino)phenyl]azanium;(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-2,3-dihydro-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;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;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;bis(1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline);1-ethyl-2-[3-(1-ethyl-2H-quinolin-2-yl)prop-1-enyl]quinolin-1-ium;methane;octakis(tritide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-[4-(dibutylamino)cyclohexa-2,5-dien-1-ylidene]-[4-(dibutylamino)phenyl]azanium;(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-2,3-dihydro-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;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;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;bis(1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline);1-ethyl-2-[3-(1-ethyl-2H-quinolin-2-yl)prop-1-enyl]quinolin-1-ium;methane;octakis(tritide)?
The IUPAC name of [4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-[4-(dibutylamino)cyclohexa-2,5-dien-1-ylidene]-[4-(dibutylamino)phenyl]azanium;(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-2,3-dihydro-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;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;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;bis(1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline);1-ethyl-2-[3-(1-ethyl-2H-quinolin-2-yl)prop-1-enyl]quinolin-1-ium;methane;octakis(tritide) (CID 158114837) is [4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-[4-(dibutylamino)cyclohexa-2,5-dien-1-ylidene]-[4-(dibutylamino)phenyl]azanium;(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-2,3-dihydro-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;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;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;bis(1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline);1-ethyl-2-[3-(1-ethyl-2H-quinolin-2-yl)prop-1-enyl]quinolin-1-ium;methane;octakis(tritide).
What is the SMILES notation for [4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-[4-(dibutylamino)cyclohexa-2,5-dien-1-ylidene]-[4-(dibutylamino)phenyl]azanium;(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-2,3-dihydro-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;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;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;bis(1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline);1-ethyl-2-[3-(1-ethyl-2H-quinolin-2-yl)prop-1-enyl]quinolin-1-ium;methane;octakis(tritide)?
The canonical SMILES for [4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-[4-(dibutylamino)cyclohexa-2,5-dien-1-ylidene]-[4-(dibutylamino)phenyl]azanium;(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-2,3-dihydro-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;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;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;bis(1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline);1-ethyl-2-[3-(1-ethyl-2H-quinolin-2-yl)prop-1-enyl]quinolin-1-ium;methane;octakis(tritide) is C.C1=C(c2ccccc2)OC2=C(/C=C/C=C/C=C3\CCCc4c(-c5ccccc5)cc(-c5ccccc5)[o+]c43)CCCC2=C1c1ccccc1.CCCCN(CCCC)c1ccc(N(c2ccc(N(CCCC)CCCC)cc2)c2ccc([N+](=C3C=CC(=[N+](CCCC)CCCC)C=C3)c3ccc(N(CCCC)CCCC)cc3)cc2)cc1.CCCCN(CCCC)c1ccc([N+](=C2C=CC(N(CCCC)CCCC)C=C2)c2ccc([NH+](c3ccc(N(CCCC)CCCC)cc3)c3ccc(N(CCCC)CCCC)cc3)cc2)cc1.CCCCN1/C(=C/C2=C/C(=C/C=C/C3=C/C(=C/C4Sc5ccccc5[NH+]4CCCC)CC(C)(C)C3)CC(C)(C)C2)Sc2ccccc21.CCN1C(=CC=Cc2[se]c3ccccc3[n+]2CC)[Se]c2ccccc21.CCN1C=CC(=CC=Cc2cc[n+](CC)c3ccccc23)c2ccccc21.CCN1C=CC(=CC=Cc2cc[n+](CC)c3ccccc23)c2ccccc21.CCN1c2ccccc2C=CC1CC=Cc1ccc2ccccc2[n+]1CC.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-].[3H-].
What is the InChIKey of [4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-[4-(dibutylamino)cyclohexa-2,5-dien-1-ylidene]-[4-(dibutylamino)phenyl]azanium;(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-2,3-dihydro-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;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;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;bis(1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline);1-ethyl-2-[3-(1-ethyl-2H-quinolin-2-yl)prop-1-enyl]quinolin-1-ium;methane;octakis(tritide)?
The InChIKey is FQWIVIUGFDNLEM-MSFZTYQXSA-P. The full InChI is InChI=1S/C62H93N6.C62H92N6.C47H39O2.C44H34ClS2.C43H54N2S2.2C25H25N2.C25H27N2.C21H21N2Se2.CH4.8H/c2*1-9-17-45-63(46-18-10-2)53-25-33-57(34-26-53)67(58-35-27-54(28-36-58)64(47-19-11-3)48-20-12-4)61-41-43-62(44-42-61)68(59-37-29-55(30-38-59)65(49-21-13-5)50-22-14-6)60-39-31-56(32-40-60)66(51-23-15-7)52-24-16-8;1-6-18-34(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;2*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;1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2;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;;;;;;;;;/h25-44,53H,9-24,45-52H2,1-8H3;25-44H,9-24,45-52H2,1-8H3;1-15,18-27,32-33H,16-17,28-31H2;1-12,14-21,24-31H,13,22-23H2;11-21,24-27,40H,7-10,22-23,28-31H2,1-6H3;2*5-19H,3-4H2,1-2H3;5-12,14-19,23H,3-4,13H2,1-2H3;5-15H,3-4H2,1-2H3;1H4;;;;;;;;/q+1;+2;2*+1;;4*+1;;8*-1/p+2/b67-57-;;;;16-15+,33-17-,34-26-,41-27-;;;;;;;;;;;;;/i;;;;;;;;;;8*1+2.
What are the key properties of [4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-[4-(dibutylamino)cyclohexa-2,5-dien-1-ylidene]-[4-(dibutylamino)phenyl]azanium;(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-2,3-dihydro-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;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;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;bis(1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline);1-ethyl-2-[3-(1-ethyl-2H-quinolin-2-yl)prop-1-enyl]quinolin-1-ium;methane;octakis(tritide)?
[4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-[4-(dibutylamino)cyclohexa-2,5-dien-1-ylidene]-[4-(dibutylamino)phenyl]azanium;(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-2,3-dihydro-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;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;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;bis(1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline);1-ethyl-2-[3-(1-ethyl-2H-quinolin-2-yl)prop-1-enyl]quinolin-1-ium;methane;octakis(tritide) has a molecular weight of 5369.15 g/mol, XLogP of 91.74, 106 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-[4-(dibutylamino)cyclohexa-2,5-dien-1-ylidene]-[4-(dibutylamino)phenyl]azanium;(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-2,3-dihydro-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;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;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;bis(1-ethyl-4-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline);1-ethyl-2-[3-(1-ethyl-2H-quinolin-2-yl)prop-1-enyl]quinolin-1-ium;methane;octakis(tritide) is sourced from PubChem (CID 158114837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).