bis([(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide);bis([2-[6-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-[5-(8-methyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-6-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;bis([2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);molecular hydrogen;hexakis(ruthenium(2+));tris([(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-4,4,4-trifluoro-3-imino-1-[4-(4-penta-1,3-diynyl-N-(4-penta-1,3-diynylphenyl)anilino)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]but-1-enyl]azanide;pentaisothiocyanate

C330H285F21N46O40Ru6S21 — CID 157192475

IUPACbis([(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide);bis([2-[6-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-[5-(8-methyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-6-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;bis([2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);molecular hydrogen;hexakis(ruthenium(2+));tris([(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-4,4,4-trifluoro-3-imino-1-[4-(4-penta-1,3-diynyl-N-(4-penta-1,3-diynylphenyl)anilino)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]but-1-enyl]azanide;pentaisothiocyanate
SMILESCc1ccc(-c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)s1.Cc1ccc(-c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)s1.Cc1sc(-c2sc(-c3ccc(-c4ccnc(-c5cc(OC=O)cc(-c6cc(OC=O)ccn6)n5)c4)s3)c3c2OCCO3)c2c1OCCCO2.Cc1sc(-c2sc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)c3c2OCCO3)c2c1OCCO2.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4sc(-c5scc6c5OCCO6)c5c4OCCO5)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4sc(-c5scc6c5OCCO6)c5c4OCCO5)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2CCCCCC)ccn1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2CCCCCC)ccn1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2CCCCCC)ccn1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(N(c2ccc(C#CC#CC)cc2)c2ccc(C#CC#CC)cc2)cc(-c2cc(C(F)(F)F)n[n-]2)n1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)ccn1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)ccn1)C(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2].[Ru+2].[Ru+2].[Ru+2].[Ru+2]
InChIInChI=1S/C35H20F6N6.C35H25N3O8S3.C30H21N3O8S2.2C29H32F3N4.2C29H19N3O8S2.2C26H17N3O4S2.3C19H21F3N3S.5CNS.6Ru.10H2/c1-3-5-7-9-23-11-15-25(16-12-23)47(26-17-13-24(14-18-26)10-8-6-4-2)27-19-29(28(42)21-32(43)34(36,37)38)44-30(20-27)31-22-33(46-45-31)35(39,40)41;1-19-29-30(42-10-2-9-41-29)34(47-19)35-32-31(43-11-12-44-32)33(49-35)28-4-3-27(48-28)20-5-7-36-23(13-20)25-15-22(46-18-40)16-26(38-25)24-14-21(45-17-39)6-8-37-24;1-16-24-25(37-7-6-36-24)29(42-16)30-27-26(38-8-9-39-27)28(43-30)17-2-4-31-20(10-17)22-12-19(41-15-35)13-23(33-22)21-11-18(40-14-34)3-5-32-21;2*1-27(2,3)19-7-11-21(12-8-19)36(22-13-9-20(10-14-22)28(4,5)6)23-15-16-35-25(17-23)24(33)18-26(34)29(30,31)32;2*33-14-39-17-2-4-31-20(10-17)22-12-18(40-15-34)11-21(32-22)19-9-16(1-3-30-19)27-25-26(38-8-7-37-25)29(42-27)28-24-23(13-41-28)35-5-6-36-24;2*1-16-2-3-25(34-16)26-5-4-24(35-26)17-6-8-27-20(10-17)22-12-19(33-15-31)13-23(29-22)21-11-18(32-14-30)7-9-28-21;3*1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-25-16(11-14)15(23)12-17(24)19(20,21)22;5*2-1-3;;;;;;;;;;;;;;;;/h11-22,42-43H,1-2H3;3-8,13-18H,2,9-12H2,1H3;2-5,10-15H,6-9H2,1H3;2*7-18,33-34H,1-6H3;2*1-4,9-15H,5-8H2;2*2-15H,1H3;3*7-12,23-24H,2-6H2,1H3;;;;;;;;;;;;10*1H/q-2;;;2*-1;;;;;8*-1;6*+2;;;;;;;;;;/b28-21+,43-32-;;;2*24-18-,34-26-;;;;;3*15-12-,24-17-;;;;;;;;;;;;;;;;;;;;;
InChIKeyAPWAWHXLJCWZQJ-QJFKSXBCSA-N
MW7213.98 g/mol
LogP88.94
Rot. Bonds89

About bis([(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide);bis([2-[6-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-[5-(8-methyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-6-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;bis([2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);molecular hydrogen;hexakis(ruthenium(2+));tris([(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-4,4,4-trifluoro-3-imino-1-[4-(4-penta-1,3-diynyl-N-(4-penta-1,3-diynylphenyl)anilino)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]but-1-enyl]azanide;pentaisothiocyanate

bis([(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide);bis([2-[6-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-[5-(8-methyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-6-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;bis([2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);molecular hydrogen;hexakis(ruthenium(2+));tris([(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-4,4,4-trifluoro-3-imino-1-[4-(4-penta-1,3-diynyl-N-(4-penta-1,3-diynylphenyl)anilino)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]but-1-enyl]azanide;pentaisothiocyanate (PubChem CID 157192475) has the molecular formula C330H285F21N46O40Ru6S21 and a molecular weight of 7213.98 g/mol. Its IUPAC name is bis([(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide);bis([2-[6-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-[5-(8-methyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-6-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;bis([2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);molecular hydrogen;hexakis(ruthenium(2+));tris([(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-4,4,4-trifluoro-3-imino-1-[4-(4-penta-1,3-diynyl-N-(4-penta-1,3-diynylphenyl)anilino)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]but-1-enyl]azanide;pentaisothiocyanate.

Molecular Properties

Compound Namebis([(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide);bis([2-[6-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-[5-(8-methyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-6-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;bis([2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);molecular hydrogen;hexakis(ruthenium(2+));tris([(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-4,4,4-trifluoro-3-imino-1-[4-(4-penta-1,3-diynyl-N-(4-penta-1,3-diynylphenyl)anilino)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]but-1-enyl]azanide;pentaisothiocyanate
PubChem CID157192475
Molecular FormulaC330H285F21N46O40Ru6S21
Molecular Weight7213.98 g/mol
Exact Mass7212.97
IUPAC Namebis([(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide);bis([2-[6-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-[5-(8-methyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-6-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;bis([2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);molecular hydrogen;hexakis(ruthenium(2+));tris([(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-4,4,4-trifluoro-3-imino-1-[4-(4-penta-1,3-diynyl-N-(4-penta-1,3-diynylphenyl)anilino)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]but-1-enyl]azanide;pentaisothiocyanate
SMILESCc1ccc(-c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)s1.Cc1ccc(-c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)s1.Cc1sc(-c2sc(-c3ccc(-c4ccnc(-c5cc(OC=O)cc(-c6cc(OC=O)ccn6)n5)c4)s3)c3c2OCCO3)c2c1OCCCO2.Cc1sc(-c2sc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)c3c2OCCO3)c2c1OCCO2.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4sc(-c5scc6c5OCCO6)c5c4OCCO5)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4sc(-c5scc6c5OCCO6)c5c4OCCO5)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2CCCCCC)ccn1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2CCCCCC)ccn1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2CCCCCC)ccn1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(N(c2ccc(C#CC#CC)cc2)c2ccc(C#CC#CC)cc2)cc(-c2cc(C(F)(F)F)n[n-]2)n1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)ccn1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)ccn1)C(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2].[Ru+2].[Ru+2].[Ru+2].[Ru+2]
InChIInChI=1S/C35H20F6N6.C35H25N3O8S3.C30H21N3O8S2.2C29H32F3N4.2C29H19N3O8S2.2C26H17N3O4S2.3C19H21F3N3S.5CNS.6Ru.10H2/c1-3-5-7-9-23-11-15-25(16-12-23)47(26-17-13-24(14-18-26)10-8-6-4-2)27-19-29(28(42)21-32(43)34(36,37)38)44-30(20-27)31-22-33(46-45-31)35(39,40)41;1-19-29-30(42-10-2-9-41-29)34(47-19)35-32-31(43-11-12-44-32)33(49-35)28-4-3-27(48-28)20-5-7-36-23(13-20)25-15-22(46-18-40)16-26(38-25)24-14-21(45-17-39)6-8-37-24;1-16-24-25(37-7-6-36-24)29(42-16)30-27-26(38-8-9-39-27)28(43-30)17-2-4-31-20(10-17)22-12-19(41-15-35)13-23(33-22)21-11-18(40-14-34)3-5-32-21;2*1-27(2,3)19-7-11-21(12-8-19)36(22-13-9-20(10-14-22)28(4,5)6)23-15-16-35-25(17-23)24(33)18-26(34)29(30,31)32;2*33-14-39-17-2-4-31-20(10-17)22-12-18(40-15-34)11-21(32-22)19-9-16(1-3-30-19)27-25-26(38-8-7-37-25)29(42-27)28-24-23(13-41-28)35-5-6-36-24;2*1-16-2-3-25(34-16)26-5-4-24(35-26)17-6-8-27-20(10-17)22-12-19(33-15-31)13-23(29-22)21-11-18(32-14-30)7-9-28-21;3*1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-25-16(11-14)15(23)12-17(24)19(20,21)22;5*2-1-3;;;;;;;;;;;;;;;;/h11-22,42-43H,1-2H3;3-8,13-18H,2,9-12H2,1H3;2-5,10-15H,6-9H2,1H3;2*7-18,33-34H,1-6H3;2*1-4,9-15H,5-8H2;2*2-15H,1H3;3*7-12,23-24H,2-6H2,1H3;;;;;;;;;;;;10*1H/q-2;;;2*-1;;;;;8*-1;6*+2;;;;;;;;;;/b28-21+,43-32-;;;2*24-18-,34-26-;;;;;3*15-12-,24-17-;;;;;;;;;;;;;;;;;;;;;
InChIKeyAPWAWHXLJCWZQJ-QJFKSXBCSA-N
XLogP88.94
TPSA1206.75 Ų
H-Bond Donors6
H-Bond Acceptors95
Rotatable Bonds89
Heavy Atoms464
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5007213.98
LogP ≤ 588.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1095

Analyze bis([(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide);bis([2-[6-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-[5-(8-methyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-6-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;bis([2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);molecular hydrogen;hexakis(ruthenium(2+));tris([(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-4,4,4-trifluoro-3-imino-1-[4-(4-penta-1,3-diynyl-N-(4-penta-1,3-diynylphenyl)anilino)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]but-1-enyl]azanide;pentaisothiocyanate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis([(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide);bis([2-[6-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-[5-(8-methyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-6-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;bis([2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);molecular hydrogen;hexakis(ruthenium(2+));tris([(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-4,4,4-trifluoro-3-imino-1-[4-(4-penta-1,3-diynyl-N-(4-penta-1,3-diynylphenyl)anilino)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]but-1-enyl]azanide;pentaisothiocyanate?
The IUPAC name of bis([(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide);bis([2-[6-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-[5-(8-methyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-6-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;bis([2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);molecular hydrogen;hexakis(ruthenium(2+));tris([(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-4,4,4-trifluoro-3-imino-1-[4-(4-penta-1,3-diynyl-N-(4-penta-1,3-diynylphenyl)anilino)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]but-1-enyl]azanide;pentaisothiocyanate (CID 157192475) is bis([(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide);bis([2-[6-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-[5-(8-methyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-6-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;bis([2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);molecular hydrogen;hexakis(ruthenium(2+));tris([(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-4,4,4-trifluoro-3-imino-1-[4-(4-penta-1,3-diynyl-N-(4-penta-1,3-diynylphenyl)anilino)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]but-1-enyl]azanide;pentaisothiocyanate.
What is the SMILES notation for bis([(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide);bis([2-[6-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-[5-(8-methyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-6-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;bis([2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);molecular hydrogen;hexakis(ruthenium(2+));tris([(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-4,4,4-trifluoro-3-imino-1-[4-(4-penta-1,3-diynyl-N-(4-penta-1,3-diynylphenyl)anilino)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]but-1-enyl]azanide;pentaisothiocyanate?
The canonical SMILES for bis([(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide);bis([2-[6-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-[5-(8-methyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-6-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;bis([2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);molecular hydrogen;hexakis(ruthenium(2+));tris([(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-4,4,4-trifluoro-3-imino-1-[4-(4-penta-1,3-diynyl-N-(4-penta-1,3-diynylphenyl)anilino)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]but-1-enyl]azanide;pentaisothiocyanate is Cc1ccc(-c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)s1.Cc1ccc(-c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)s1.Cc1sc(-c2sc(-c3ccc(-c4ccnc(-c5cc(OC=O)cc(-c6cc(OC=O)ccn6)n5)c4)s3)c3c2OCCO3)c2c1OCCCO2.Cc1sc(-c2sc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)c3c2OCCO3)c2c1OCCO2.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4sc(-c5scc6c5OCCO6)c5c4OCCO5)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4sc(-c5scc6c5OCCO6)c5c4OCCO5)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2CCCCCC)ccn1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2CCCCCC)ccn1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2CCCCCC)ccn1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(N(c2ccc(C#CC#CC)cc2)c2ccc(C#CC#CC)cc2)cc(-c2cc(C(F)(F)F)n[n-]2)n1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)ccn1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)ccn1)C(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2].[Ru+2].[Ru+2].[Ru+2].[Ru+2].
What is the InChIKey of bis([(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide);bis([2-[6-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-[5-(8-methyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-6-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;bis([2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);molecular hydrogen;hexakis(ruthenium(2+));tris([(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-4,4,4-trifluoro-3-imino-1-[4-(4-penta-1,3-diynyl-N-(4-penta-1,3-diynylphenyl)anilino)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]but-1-enyl]azanide;pentaisothiocyanate?
The InChIKey is APWAWHXLJCWZQJ-QJFKSXBCSA-N. The full InChI is InChI=1S/C35H20F6N6.C35H25N3O8S3.C30H21N3O8S2.2C29H32F3N4.2C29H19N3O8S2.2C26H17N3O4S2.3C19H21F3N3S.5CNS.6Ru.10H2/c1-3-5-7-9-23-11-15-25(16-12-23)47(26-17-13-24(14-18-26)10-8-6-4-2)27-19-29(28(42)21-32(43)34(36,37)38)44-30(20-27)31-22-33(46-45-31)35(39,40)41;1-19-29-30(42-10-2-9-41-29)34(47-19)35-32-31(43-11-12-44-32)33(49-35)28-4-3-27(48-28)20-5-7-36-23(13-20)25-15-22(46-18-40)16-26(38-25)24-14-21(45-17-39)6-8-37-24;1-16-24-25(37-7-6-36-24)29(42-16)30-27-26(38-8-9-39-27)28(43-30)17-2-4-31-20(10-17)22-12-19(41-15-35)13-23(33-22)21-11-18(40-14-34)3-5-32-21;2*1-27(2,3)19-7-11-21(12-8-19)36(22-13-9-20(10-14-22)28(4,5)6)23-15-16-35-25(17-23)24(33)18-26(34)29(30,31)32;2*33-14-39-17-2-4-31-20(10-17)22-12-18(40-15-34)11-21(32-22)19-9-16(1-3-30-19)27-25-26(38-8-7-37-25)29(42-27)28-24-23(13-41-28)35-5-6-36-24;2*1-16-2-3-25(34-16)26-5-4-24(35-26)17-6-8-27-20(10-17)22-12-19(33-15-31)13-23(29-22)21-11-18(32-14-30)7-9-28-21;3*1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-25-16(11-14)15(23)12-17(24)19(20,21)22;5*2-1-3;;;;;;;;;;;;;;;;/h11-22,42-43H,1-2H3;3-8,13-18H,2,9-12H2,1H3;2-5,10-15H,6-9H2,1H3;2*7-18,33-34H,1-6H3;2*1-4,9-15H,5-8H2;2*2-15H,1H3;3*7-12,23-24H,2-6H2,1H3;;;;;;;;;;;;10*1H/q-2;;;2*-1;;;;;8*-1;6*+2;;;;;;;;;;/b28-21+,43-32-;;;2*24-18-,34-26-;;;;;3*15-12-,24-17-;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of bis([(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide);bis([2-[6-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-[5-(8-methyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-6-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;bis([2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);molecular hydrogen;hexakis(ruthenium(2+));tris([(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-4,4,4-trifluoro-3-imino-1-[4-(4-penta-1,3-diynyl-N-(4-penta-1,3-diynylphenyl)anilino)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]but-1-enyl]azanide;pentaisothiocyanate?
bis([(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide);bis([2-[6-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-[5-(8-methyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-6-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;bis([2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);molecular hydrogen;hexakis(ruthenium(2+));tris([(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-4,4,4-trifluoro-3-imino-1-[4-(4-penta-1,3-diynyl-N-(4-penta-1,3-diynylphenyl)anilino)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]but-1-enyl]azanide;pentaisothiocyanate has a molecular weight of 7213.98 g/mol, XLogP of 88.94, 89 rotatable bonds, 6 hydrogen bond donors, and 95 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide);bis([2-[6-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-[5-(8-methyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-6-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;bis([2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);molecular hydrogen;hexakis(ruthenium(2+));tris([(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-4,4,4-trifluoro-3-imino-1-[4-(4-penta-1,3-diynyl-N-(4-penta-1,3-diynylphenyl)anilino)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]but-1-enyl]azanide;pentaisothiocyanate is sourced from PubChem (CID 157192475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).