2-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-1,3-benzothiazole-6-carboxylic acid;octakis(carbon dioxide);tris([(Z)-1-[4-(2-hexoxy-6-methylphenyl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-1-[4-(2-hexoxy-6-methylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;[(Z)-1-[4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;[(Z)-3-imino-1-[4-(2-methyl-6-octoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]but-1-enyl]azanide;2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)pyridine-4-carboxylic acid;bis(2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)quinoline-4-carboxylic acid);ruthenium(2+);tetrakis(ruthenium(3+));ruthenium(4+);pentakis(tetrabutylazanium);2-[3-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)benzene-2-id-1-yl]pyridine;triisothiocyanate

C344H419F13N53O29Ru6S7+5 — CID 158161972

IUPAC2-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-1,3-benzothiazole-6-carboxylic acid;octakis(carbon dioxide);tris([(Z)-1-[4-(2-hexoxy-6-methylphenyl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-1-[4-(2-hexoxy-6-methylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;[(Z)-1-[4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;[(Z)-3-imino-1-[4-(2-methyl-6-octoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]but-1-enyl]azanide;2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)pyridine-4-carboxylic acid;bis(2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)quinoline-4-carboxylic acid);ruthenium(2+);tetrakis(ruthenium(3+));ruthenium(4+);pentakis(tetrabutylazanium);2-[3-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)benzene-2-id-1-yl]pyridine;triisothiocyanate
SMILESCCCCCCc1ccc(-c2ccc(-c3cccc(-c4ccccn4)n3)nc2)s1.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.Fc1[c-]c(-c2[c-]c(-c3ccccn3)ccc2)c(F)c(F)c1F.O=C(O)c1cc(-c2nnc(-c3ccccn3)[n-]2)nc2ccccc12.O=C(O)c1cc(-c2nnc(-c3ccccn3)[n-]2)nc2ccccc12.O=C(O)c1ccc2nc(-c3[c-]c(-c4nc5ccccc5s4)ccc3)sc2c1.O=C(O)c1ccnc(-c2nnc(-c3ccccn3)[n-]2)c1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.[H]/N=C(C)/C=C(\[NH-])c1cc(-c2c(C)cccc2OCCCCCC)cc(-c2cc(C(F)(F)F)n[n-]2)n1.[H]/N=C(C)/C=C(\[NH-])c1cc(-c2c(C)cccc2OCCCCCC)ccn1.[H]/N=C(C)/C=C(\[NH-])c1cc(-c2c(C)cccc2OCCCCCC)ccn1.[H]/N=C(C)/C=C(\[NH-])c1cc(-c2c(C)cccc2OCCCCCCCC)cc(-c2cc(C(F)(F)F)n[n-]2)n1.[H]/N=C(C)\C=C(/[NH-])c1cc(-c2c(C)cccc2OCCCCCC)ccn1.[H]/N=C(C)\C=C(/[NH-])c1cc(-c2sccc2CCCCCC)cc(-c2cc(C(F)(F)F)n[n-]2)n1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+3].[Ru+3].[Ru+3].[Ru+3].[Ru+4]
InChIInChI=1S/C28H32F3N5O.C26H28F3N5O.C25H25N3S.C23H24F3N5S.3C22H28N3O.C21H11N2O2S2.C17H7F4N.2C17H11N5O2.5C16H36N.C13H9N5O2.3CNS.8CO2.6Ru/c1-4-5-6-7-8-9-13-37-25-12-10-11-18(2)27(25)20-15-22(21(33)14-19(3)32)34-23(16-20)24-17-26(36-35-24)28(29,30)31;1-4-5-6-7-11-35-23-10-8-9-16(2)25(23)18-13-20(19(31)12-17(3)30)32-21(14-18)22-15-24(34-33-22)26(27,28)29;1-2-3-4-5-9-20-14-16-25(29-20)19-13-15-22(27-18-19)24-12-8-11-23(28-24)21-10-6-7-17-26-21;1-3-4-5-6-7-15-8-9-32-22(15)16-11-18(17(28)10-14(2)27)29-19(12-16)20-13-21(31-30-20)23(24,25)26;3*1-4-5-6-7-13-26-21-10-8-9-16(2)22(21)18-11-12-25-20(15-18)19(24)14-17(3)23;24-21(25)14-8-9-16-18(11-14)27-20(23-16)13-5-3-4-12(10-13)19-22-15-6-1-2-7-17(15)26-19;18-13-9-12(15(19)17(21)16(13)20)10-4-3-5-11(8-10)14-6-1-2-7-22-14;2*23-17(24)11-9-14(19-12-6-2-1-5-10(11)12)16-20-15(21-22-16)13-7-3-4-8-18-13;5*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;19-13(20)8-4-6-15-10(7-8)12-16-11(17-18-12)9-3-1-2-5-14-9;11*2-1-3;;;;;;/h10-12,14-17,32-33H,4-9,13H2,1-3H3;8-10,12-15,30-31H,4-7,11H2,1-3H3;6-8,10-18H,2-5,9H2,1H3;8-13,27-28H,3-7H2,1-2H3;3*8-12,14-15,23-24H,4-7,13H2,1-3H3;1-9,11H,(H,24,25);1-7H;2*1-9H,(H2,18,19,20,21,22,23,24);5*5-16H2,1-4H3;1-7H,(H2,14,15,16,17,18,19,20);;;;;;;;;;;;;;;;;/q2*-2;;-2;4*-1;-2;;;5*+1;;3*-1;;;;;;;;;+2;4*+3;+4/p-3/b21-14-,32-19+;19-12-,30-17+;;17-10-,27-14-;2*19-14-,23-17+;19-14-,23-17-;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyIBWAEFDDSJNNRY-XOYHNVSXSA-K
MW6838.34 g/mol
LogP88.26
Rot. Bonds140

About 2-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-1,3-benzothiazole-6-carboxylic acid;octakis(carbon dioxide);tris([(Z)-1-[4-(2-hexoxy-6-methylphenyl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-1-[4-(2-hexoxy-6-methylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;[(Z)-1-[4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;[(Z)-3-imino-1-[4-(2-methyl-6-octoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]but-1-enyl]azanide;2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)pyridine-4-carboxylic acid;bis(2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)quinoline-4-carboxylic acid);ruthenium(2+);tetrakis(ruthenium(3+));ruthenium(4+);pentakis(tetrabutylazanium);2-[3-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)benzene-2-id-1-yl]pyridine;triisothiocyanate

2-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-1,3-benzothiazole-6-carboxylic acid;octakis(carbon dioxide);tris([(Z)-1-[4-(2-hexoxy-6-methylphenyl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-1-[4-(2-hexoxy-6-methylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;[(Z)-1-[4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;[(Z)-3-imino-1-[4-(2-methyl-6-octoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]but-1-enyl]azanide;2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)pyridine-4-carboxylic acid;bis(2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)quinoline-4-carboxylic acid);ruthenium(2+);tetrakis(ruthenium(3+));ruthenium(4+);pentakis(tetrabutylazanium);2-[3-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)benzene-2-id-1-yl]pyridine;triisothiocyanate (PubChem CID 158161972) has the molecular formula C344H419F13N53O29Ru6S7+5 and a molecular weight of 6838.34 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-1,3-benzothiazole-6-carboxylic acid;octakis(carbon dioxide);tris([(Z)-1-[4-(2-hexoxy-6-methylphenyl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-1-[4-(2-hexoxy-6-methylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;[(Z)-1-[4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;[(Z)-3-imino-1-[4-(2-methyl-6-octoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]but-1-enyl]azanide;2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)pyridine-4-carboxylic acid;bis(2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)quinoline-4-carboxylic acid);ruthenium(2+);tetrakis(ruthenium(3+));ruthenium(4+);pentakis(tetrabutylazanium);2-[3-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)benzene-2-id-1-yl]pyridine;triisothiocyanate.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-1,3-benzothiazole-6-carboxylic acid;octakis(carbon dioxide);tris([(Z)-1-[4-(2-hexoxy-6-methylphenyl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-1-[4-(2-hexoxy-6-methylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;[(Z)-1-[4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;[(Z)-3-imino-1-[4-(2-methyl-6-octoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]but-1-enyl]azanide;2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)pyridine-4-carboxylic acid;bis(2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)quinoline-4-carboxylic acid);ruthenium(2+);tetrakis(ruthenium(3+));ruthenium(4+);pentakis(tetrabutylazanium);2-[3-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)benzene-2-id-1-yl]pyridine;triisothiocyanate
PubChem CID158161972
Molecular FormulaC344H419F13N53O29Ru6S7+5
Molecular Weight6838.34 g/mol
Exact Mass6838.50
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-1,3-benzothiazole-6-carboxylic acid;octakis(carbon dioxide);tris([(Z)-1-[4-(2-hexoxy-6-methylphenyl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-1-[4-(2-hexoxy-6-methylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;[(Z)-1-[4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;[(Z)-3-imino-1-[4-(2-methyl-6-octoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]but-1-enyl]azanide;2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)pyridine-4-carboxylic acid;bis(2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)quinoline-4-carboxylic acid);ruthenium(2+);tetrakis(ruthenium(3+));ruthenium(4+);pentakis(tetrabutylazanium);2-[3-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)benzene-2-id-1-yl]pyridine;triisothiocyanate
SMILESCCCCCCc1ccc(-c2ccc(-c3cccc(-c4ccccn4)n3)nc2)s1.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.Fc1[c-]c(-c2[c-]c(-c3ccccn3)ccc2)c(F)c(F)c1F.O=C(O)c1cc(-c2nnc(-c3ccccn3)[n-]2)nc2ccccc12.O=C(O)c1cc(-c2nnc(-c3ccccn3)[n-]2)nc2ccccc12.O=C(O)c1ccc2nc(-c3[c-]c(-c4nc5ccccc5s4)ccc3)sc2c1.O=C(O)c1ccnc(-c2nnc(-c3ccccn3)[n-]2)c1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.[H]/N=C(C)/C=C(\[NH-])c1cc(-c2c(C)cccc2OCCCCCC)cc(-c2cc(C(F)(F)F)n[n-]2)n1.[H]/N=C(C)/C=C(\[NH-])c1cc(-c2c(C)cccc2OCCCCCC)ccn1.[H]/N=C(C)/C=C(\[NH-])c1cc(-c2c(C)cccc2OCCCCCC)ccn1.[H]/N=C(C)/C=C(\[NH-])c1cc(-c2c(C)cccc2OCCCCCCCC)cc(-c2cc(C(F)(F)F)n[n-]2)n1.[H]/N=C(C)\C=C(/[NH-])c1cc(-c2c(C)cccc2OCCCCCC)ccn1.[H]/N=C(C)\C=C(/[NH-])c1cc(-c2sccc2CCCCCC)cc(-c2cc(C(F)(F)F)n[n-]2)n1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+3].[Ru+3].[Ru+3].[Ru+3].[Ru+4]
InChIInChI=1S/C28H32F3N5O.C26H28F3N5O.C25H25N3S.C23H24F3N5S.3C22H28N3O.C21H11N2O2S2.C17H7F4N.2C17H11N5O2.5C16H36N.C13H9N5O2.3CNS.8CO2.6Ru/c1-4-5-6-7-8-9-13-37-25-12-10-11-18(2)27(25)20-15-22(21(33)14-19(3)32)34-23(16-20)24-17-26(36-35-24)28(29,30)31;1-4-5-6-7-11-35-23-10-8-9-16(2)25(23)18-13-20(19(31)12-17(3)30)32-21(14-18)22-15-24(34-33-22)26(27,28)29;1-2-3-4-5-9-20-14-16-25(29-20)19-13-15-22(27-18-19)24-12-8-11-23(28-24)21-10-6-7-17-26-21;1-3-4-5-6-7-15-8-9-32-22(15)16-11-18(17(28)10-14(2)27)29-19(12-16)20-13-21(31-30-20)23(24,25)26;3*1-4-5-6-7-13-26-21-10-8-9-16(2)22(21)18-11-12-25-20(15-18)19(24)14-17(3)23;24-21(25)14-8-9-16-18(11-14)27-20(23-16)13-5-3-4-12(10-13)19-22-15-6-1-2-7-17(15)26-19;18-13-9-12(15(19)17(21)16(13)20)10-4-3-5-11(8-10)14-6-1-2-7-22-14;2*23-17(24)11-9-14(19-12-6-2-1-5-10(11)12)16-20-15(21-22-16)13-7-3-4-8-18-13;5*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;19-13(20)8-4-6-15-10(7-8)12-16-11(17-18-12)9-3-1-2-5-14-9;11*2-1-3;;;;;;/h10-12,14-17,32-33H,4-9,13H2,1-3H3;8-10,12-15,30-31H,4-7,11H2,1-3H3;6-8,10-18H,2-5,9H2,1H3;8-13,27-28H,3-7H2,1-2H3;3*8-12,14-15,23-24H,4-7,13H2,1-3H3;1-9,11H,(H,24,25);1-7H;2*1-9H,(H2,18,19,20,21,22,23,24);5*5-16H2,1-4H3;1-7H,(H2,14,15,16,17,18,19,20);;;;;;;;;;;;;;;;;/q2*-2;;-2;4*-1;-2;;;5*+1;;3*-1;;;;;;;;;+2;4*+3;+4/p-3/b21-14-,32-19+;19-12-,30-17+;;17-10-,27-14-;2*19-14-,23-17+;19-14-,23-17-;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyIBWAEFDDSJNNRY-XOYHNVSXSA-K
XLogP88.26
TPSA1253.90 Ų
H-Bond Donors10
H-Bond Acceptors65
Rotatable Bonds140
Heavy Atoms452
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006838.34
LogP ≤ 588.26
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1065

Analyze 2-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-1,3-benzothiazole-6-carboxylic acid;octakis(carbon dioxide);tris([(Z)-1-[4-(2-hexoxy-6-methylphenyl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-1-[4-(2-hexoxy-6-methylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;[(Z)-1-[4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;[(Z)-3-imino-1-[4-(2-methyl-6-octoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]but-1-enyl]azanide;2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)pyridine-4-carboxylic acid;bis(2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)quinoline-4-carboxylic acid);ruthenium(2+);tetrakis(ruthenium(3+));ruthenium(4+);pentakis(tetrabutylazanium);2-[3-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)benzene-2-id-1-yl]pyridine;triisothiocyanate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-1,3-benzothiazole-6-carboxylic acid;octakis(carbon dioxide);tris([(Z)-1-[4-(2-hexoxy-6-methylphenyl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-1-[4-(2-hexoxy-6-methylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;[(Z)-1-[4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;[(Z)-3-imino-1-[4-(2-methyl-6-octoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]but-1-enyl]azanide;2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)pyridine-4-carboxylic acid;bis(2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)quinoline-4-carboxylic acid);ruthenium(2+);tetrakis(ruthenium(3+));ruthenium(4+);pentakis(tetrabutylazanium);2-[3-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)benzene-2-id-1-yl]pyridine;triisothiocyanate?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-1,3-benzothiazole-6-carboxylic acid;octakis(carbon dioxide);tris([(Z)-1-[4-(2-hexoxy-6-methylphenyl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-1-[4-(2-hexoxy-6-methylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;[(Z)-1-[4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;[(Z)-3-imino-1-[4-(2-methyl-6-octoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]but-1-enyl]azanide;2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)pyridine-4-carboxylic acid;bis(2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)quinoline-4-carboxylic acid);ruthenium(2+);tetrakis(ruthenium(3+));ruthenium(4+);pentakis(tetrabutylazanium);2-[3-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)benzene-2-id-1-yl]pyridine;triisothiocyanate (CID 158161972) is 2-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-1,3-benzothiazole-6-carboxylic acid;octakis(carbon dioxide);tris([(Z)-1-[4-(2-hexoxy-6-methylphenyl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-1-[4-(2-hexoxy-6-methylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;[(Z)-1-[4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;[(Z)-3-imino-1-[4-(2-methyl-6-octoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]but-1-enyl]azanide;2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)pyridine-4-carboxylic acid;bis(2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)quinoline-4-carboxylic acid);ruthenium(2+);tetrakis(ruthenium(3+));ruthenium(4+);pentakis(tetrabutylazanium);2-[3-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)benzene-2-id-1-yl]pyridine;triisothiocyanate.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-1,3-benzothiazole-6-carboxylic acid;octakis(carbon dioxide);tris([(Z)-1-[4-(2-hexoxy-6-methylphenyl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-1-[4-(2-hexoxy-6-methylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;[(Z)-1-[4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;[(Z)-3-imino-1-[4-(2-methyl-6-octoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]but-1-enyl]azanide;2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)pyridine-4-carboxylic acid;bis(2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)quinoline-4-carboxylic acid);ruthenium(2+);tetrakis(ruthenium(3+));ruthenium(4+);pentakis(tetrabutylazanium);2-[3-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)benzene-2-id-1-yl]pyridine;triisothiocyanate?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-1,3-benzothiazole-6-carboxylic acid;octakis(carbon dioxide);tris([(Z)-1-[4-(2-hexoxy-6-methylphenyl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-1-[4-(2-hexoxy-6-methylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;[(Z)-1-[4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;[(Z)-3-imino-1-[4-(2-methyl-6-octoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]but-1-enyl]azanide;2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)pyridine-4-carboxylic acid;bis(2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)quinoline-4-carboxylic acid);ruthenium(2+);tetrakis(ruthenium(3+));ruthenium(4+);pentakis(tetrabutylazanium);2-[3-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)benzene-2-id-1-yl]pyridine;triisothiocyanate is CCCCCCc1ccc(-c2ccc(-c3cccc(-c4ccccn4)n3)nc2)s1.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.Fc1[c-]c(-c2[c-]c(-c3ccccn3)ccc2)c(F)c(F)c1F.O=C(O)c1cc(-c2nnc(-c3ccccn3)[n-]2)nc2ccccc12.O=C(O)c1cc(-c2nnc(-c3ccccn3)[n-]2)nc2ccccc12.O=C(O)c1ccc2nc(-c3[c-]c(-c4nc5ccccc5s4)ccc3)sc2c1.O=C(O)c1ccnc(-c2nnc(-c3ccccn3)[n-]2)c1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.[H]/N=C(C)/C=C(\[NH-])c1cc(-c2c(C)cccc2OCCCCCC)cc(-c2cc(C(F)(F)F)n[n-]2)n1.[H]/N=C(C)/C=C(\[NH-])c1cc(-c2c(C)cccc2OCCCCCC)ccn1.[H]/N=C(C)/C=C(\[NH-])c1cc(-c2c(C)cccc2OCCCCCC)ccn1.[H]/N=C(C)/C=C(\[NH-])c1cc(-c2c(C)cccc2OCCCCCCCC)cc(-c2cc(C(F)(F)F)n[n-]2)n1.[H]/N=C(C)\C=C(/[NH-])c1cc(-c2c(C)cccc2OCCCCCC)ccn1.[H]/N=C(C)\C=C(/[NH-])c1cc(-c2sccc2CCCCCC)cc(-c2cc(C(F)(F)F)n[n-]2)n1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+3].[Ru+3].[Ru+3].[Ru+3].[Ru+4].
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-1,3-benzothiazole-6-carboxylic acid;octakis(carbon dioxide);tris([(Z)-1-[4-(2-hexoxy-6-methylphenyl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-1-[4-(2-hexoxy-6-methylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;[(Z)-1-[4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;[(Z)-3-imino-1-[4-(2-methyl-6-octoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]but-1-enyl]azanide;2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)pyridine-4-carboxylic acid;bis(2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)quinoline-4-carboxylic acid);ruthenium(2+);tetrakis(ruthenium(3+));ruthenium(4+);pentakis(tetrabutylazanium);2-[3-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)benzene-2-id-1-yl]pyridine;triisothiocyanate?
The InChIKey is IBWAEFDDSJNNRY-XOYHNVSXSA-K. The full InChI is InChI=1S/C28H32F3N5O.C26H28F3N5O.C25H25N3S.C23H24F3N5S.3C22H28N3O.C21H11N2O2S2.C17H7F4N.2C17H11N5O2.5C16H36N.C13H9N5O2.3CNS.8CO2.6Ru/c1-4-5-6-7-8-9-13-37-25-12-10-11-18(2)27(25)20-15-22(21(33)14-19(3)32)34-23(16-20)24-17-26(36-35-24)28(29,30)31;1-4-5-6-7-11-35-23-10-8-9-16(2)25(23)18-13-20(19(31)12-17(3)30)32-21(14-18)22-15-24(34-33-22)26(27,28)29;1-2-3-4-5-9-20-14-16-25(29-20)19-13-15-22(27-18-19)24-12-8-11-23(28-24)21-10-6-7-17-26-21;1-3-4-5-6-7-15-8-9-32-22(15)16-11-18(17(28)10-14(2)27)29-19(12-16)20-13-21(31-30-20)23(24,25)26;3*1-4-5-6-7-13-26-21-10-8-9-16(2)22(21)18-11-12-25-20(15-18)19(24)14-17(3)23;24-21(25)14-8-9-16-18(11-14)27-20(23-16)13-5-3-4-12(10-13)19-22-15-6-1-2-7-17(15)26-19;18-13-9-12(15(19)17(21)16(13)20)10-4-3-5-11(8-10)14-6-1-2-7-22-14;2*23-17(24)11-9-14(19-12-6-2-1-5-10(11)12)16-20-15(21-22-16)13-7-3-4-8-18-13;5*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;19-13(20)8-4-6-15-10(7-8)12-16-11(17-18-12)9-3-1-2-5-14-9;11*2-1-3;;;;;;/h10-12,14-17,32-33H,4-9,13H2,1-3H3;8-10,12-15,30-31H,4-7,11H2,1-3H3;6-8,10-18H,2-5,9H2,1H3;8-13,27-28H,3-7H2,1-2H3;3*8-12,14-15,23-24H,4-7,13H2,1-3H3;1-9,11H,(H,24,25);1-7H;2*1-9H,(H2,18,19,20,21,22,23,24);5*5-16H2,1-4H3;1-7H,(H2,14,15,16,17,18,19,20);;;;;;;;;;;;;;;;;/q2*-2;;-2;4*-1;-2;;;5*+1;;3*-1;;;;;;;;;+2;4*+3;+4/p-3/b21-14-,32-19+;19-12-,30-17+;;17-10-,27-14-;2*19-14-,23-17+;19-14-,23-17-;;;;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-1,3-benzothiazole-6-carboxylic acid;octakis(carbon dioxide);tris([(Z)-1-[4-(2-hexoxy-6-methylphenyl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-1-[4-(2-hexoxy-6-methylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;[(Z)-1-[4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;[(Z)-3-imino-1-[4-(2-methyl-6-octoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]but-1-enyl]azanide;2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)pyridine-4-carboxylic acid;bis(2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)quinoline-4-carboxylic acid);ruthenium(2+);tetrakis(ruthenium(3+));ruthenium(4+);pentakis(tetrabutylazanium);2-[3-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)benzene-2-id-1-yl]pyridine;triisothiocyanate?
2-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-1,3-benzothiazole-6-carboxylic acid;octakis(carbon dioxide);tris([(Z)-1-[4-(2-hexoxy-6-methylphenyl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-1-[4-(2-hexoxy-6-methylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;[(Z)-1-[4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;[(Z)-3-imino-1-[4-(2-methyl-6-octoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]but-1-enyl]azanide;2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)pyridine-4-carboxylic acid;bis(2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)quinoline-4-carboxylic acid);ruthenium(2+);tetrakis(ruthenium(3+));ruthenium(4+);pentakis(tetrabutylazanium);2-[3-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)benzene-2-id-1-yl]pyridine;triisothiocyanate has a molecular weight of 6838.34 g/mol, XLogP of 88.26, 140 rotatable bonds, 10 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-1,3-benzothiazole-6-carboxylic acid;octakis(carbon dioxide);tris([(Z)-1-[4-(2-hexoxy-6-methylphenyl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-1-[4-(2-hexoxy-6-methylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;[(Z)-1-[4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;[(Z)-3-imino-1-[4-(2-methyl-6-octoxyphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]but-1-enyl]azanide;2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)pyridine-4-carboxylic acid;bis(2-(5-pyridin-2-yl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)quinoline-4-carboxylic acid);ruthenium(2+);tetrakis(ruthenium(3+));ruthenium(4+);pentakis(tetrabutylazanium);2-[3-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)benzene-2-id-1-yl]pyridine;triisothiocyanate is sourced from PubChem (CID 158161972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).