N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[4-butyl-5-(4-butylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[(Z)-1-[5-(2-ethylhexoxy)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;bis([2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(7-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;hexakis(ruthenium(2+));bis([(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;hexaisothiocyanate

C319H299F18N43O27Ru6S23 — CID 157148645

IUPACN,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[4-butyl-5-(4-butylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[(Z)-1-[5-(2-ethylhexoxy)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;bis([2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(7-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;hexakis(ruthenium(2+));bis([(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;hexaisothiocyanate
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)cc1.CCCCCCc1cc(C)sc1-c1ccc(-c2ccnc(-c3cc(OC=O)cc(-c4cc(OC=O)ccn4)n3)c2)s1.CCCCCCc1cc(C)sc1-c1ccc(-c2ccnc(-c3cc(OC=O)cc(-c4cc(OC=O)ccn4)n3)c2)s1.CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CCCCCCc1csc(-c2sc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)cc2CCCCCC)c1.CCCCc1csc(-c2sc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)cc2CCCC)c1.Cc1ccc(-c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)s1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(-c5sc(-c6cccs6)c6c5OCCO6)s4)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(-c2ccc(CCCCCC)s2)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-])c1ccc(OCC(CC)CCCC)cn1)C(F)(F)F.[N-]=C=S.[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/C37H39N3O4S2.C33H31N3O4S2.2C32H29N3O4S2.C31H19N3O6S3.C29H30F3N4.C26H17N3O4S2.C19H19F3N3S.3C19H21F3N3S.C17H23F3N3O.6CNS.6Ru/c1-3-5-7-9-11-26-17-36(45-23-26)37-28(12-10-8-6-4-2)19-35(46-37)27-13-15-38-31(18-27)33-21-30(44-25-42)22-34(40-33)32-20-29(43-24-41)14-16-39-32;1-3-5-7-22-13-32(41-19-22)33-24(8-6-4-2)15-31(42-33)23-9-11-34-27(14-23)29-17-26(40-21-38)18-30(36-29)28-16-25(39-20-37)10-12-35-28;2*1-3-4-5-6-7-23-14-21(2)40-32(23)31-9-8-30(41-31)22-10-12-33-26(15-22)28-17-25(39-20-37)18-29(35-28)27-16-24(38-19-36)11-13-34-27;35-16-39-19-6-8-33-22(13-19)24-15-20(40-17-36)14-23(34-24)21-12-18(5-7-32-21)25-3-4-27(42-25)31-29-28(37-9-10-38-29)30(43-31)26-2-1-11-41-26;1-27(2,3)19-7-11-21(12-8-19)36(22-13-9-20(10-14-22)28(4,5)6)23-15-16-33-24(17-23)25-18-26(35-34-25)29(30,31)32;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;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;2*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;1-2-3-4-5-6-14-7-8-17(26-14)13-9-10-25-16(11-13)15(23)12-18(24)19(20,21)22;1-3-5-6-12(4-2)11-24-13-7-8-15(23-10-13)14(21)9-16(22)17(18,19)20;6*2-1-3;;;;;;/h13-25H,3-12H2,1-2H3;9-21H,3-8H2,1-2H3;2*8-20H,3-7H2,1-2H3;1-8,11-17H,9-10H2;7-18H,1-6H3;2-15H,1H3;7-12H,2-6H2,1H3;3*7-12,23-24H,2-6H2,1H3;7-10,12,21-22H,3-6,11H2,1-2H3;;;;;;;;;;;;/q;;;;;-1;;11*-1;6*+2/b;;;;;;;;2*15-12-,24-17-;15-12-,24-18-;14-9-,22-16-;;;;;;;;;;;;
InChIKeyAKZOSYSKHULMHA-HVGMSHROSA-N
MW6853.10 g/mol
LogP92.47
Rot. Bonds119

About N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[4-butyl-5-(4-butylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[(Z)-1-[5-(2-ethylhexoxy)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;bis([2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(7-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;hexakis(ruthenium(2+));bis([(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;hexaisothiocyanate

N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[4-butyl-5-(4-butylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[(Z)-1-[5-(2-ethylhexoxy)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;bis([2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(7-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;hexakis(ruthenium(2+));bis([(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;hexaisothiocyanate (PubChem CID 157148645) has the molecular formula C319H299F18N43O27Ru6S23 and a molecular weight of 6853.10 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[4-butyl-5-(4-butylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[(Z)-1-[5-(2-ethylhexoxy)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;bis([2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(7-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;hexakis(ruthenium(2+));bis([(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;hexaisothiocyanate.

Molecular Properties

Compound NameN,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[4-butyl-5-(4-butylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[(Z)-1-[5-(2-ethylhexoxy)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;bis([2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(7-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;hexakis(ruthenium(2+));bis([(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;hexaisothiocyanate
PubChem CID157148645
Molecular FormulaC319H299F18N43O27Ru6S23
Molecular Weight6853.10 g/mol
Exact Mass6852.09
IUPAC NameN,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[4-butyl-5-(4-butylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[(Z)-1-[5-(2-ethylhexoxy)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;bis([2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(7-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;hexakis(ruthenium(2+));bis([(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;hexaisothiocyanate
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)cc1.CCCCCCc1cc(C)sc1-c1ccc(-c2ccnc(-c3cc(OC=O)cc(-c4cc(OC=O)ccn4)n3)c2)s1.CCCCCCc1cc(C)sc1-c1ccc(-c2ccnc(-c3cc(OC=O)cc(-c4cc(OC=O)ccn4)n3)c2)s1.CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CCCCCCc1csc(-c2sc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)cc2CCCCCC)c1.CCCCc1csc(-c2sc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)cc2CCCC)c1.Cc1ccc(-c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)s1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(-c5sc(-c6cccs6)c6c5OCCO6)s4)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(-c2ccc(CCCCCC)s2)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-])c1ccc(OCC(CC)CCCC)cn1)C(F)(F)F.[N-]=C=S.[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/C37H39N3O4S2.C33H31N3O4S2.2C32H29N3O4S2.C31H19N3O6S3.C29H30F3N4.C26H17N3O4S2.C19H19F3N3S.3C19H21F3N3S.C17H23F3N3O.6CNS.6Ru/c1-3-5-7-9-11-26-17-36(45-23-26)37-28(12-10-8-6-4-2)19-35(46-37)27-13-15-38-31(18-27)33-21-30(44-25-42)22-34(40-33)32-20-29(43-24-41)14-16-39-32;1-3-5-7-22-13-32(41-19-22)33-24(8-6-4-2)15-31(42-33)23-9-11-34-27(14-23)29-17-26(40-21-38)18-30(36-29)28-16-25(39-20-37)10-12-35-28;2*1-3-4-5-6-7-23-14-21(2)40-32(23)31-9-8-30(41-31)22-10-12-33-26(15-22)28-17-25(39-20-37)18-29(35-28)27-16-24(38-19-36)11-13-34-27;35-16-39-19-6-8-33-22(13-19)24-15-20(40-17-36)14-23(34-24)21-12-18(5-7-32-21)25-3-4-27(42-25)31-29-28(37-9-10-38-29)30(43-31)26-2-1-11-41-26;1-27(2,3)19-7-11-21(12-8-19)36(22-13-9-20(10-14-22)28(4,5)6)23-15-16-33-24(17-23)25-18-26(35-34-25)29(30,31)32;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;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;2*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;1-2-3-4-5-6-14-7-8-17(26-14)13-9-10-25-16(11-13)15(23)12-18(24)19(20,21)22;1-3-5-6-12(4-2)11-24-13-7-8-15(23-10-13)14(21)9-16(22)17(18,19)20;6*2-1-3;;;;;;/h13-25H,3-12H2,1-2H3;9-21H,3-8H2,1-2H3;2*8-20H,3-7H2,1-2H3;1-8,11-17H,9-10H2;7-18H,1-6H3;2-15H,1H3;7-12H,2-6H2,1H3;3*7-12,23-24H,2-6H2,1H3;7-10,12,21-22H,3-6,11H2,1-2H3;;;;;;;;;;;;/q;;;;;-1;;11*-1;6*+2/b;;;;;;;;2*15-12-,24-17-;15-12-,24-18-;14-9-,22-16-;;;;;;;;;;;;
InChIKeyAKZOSYSKHULMHA-HVGMSHROSA-N
XLogP92.47
TPSA1034.27 Ų
H-Bond Donors4
H-Bond Acceptors81
Rotatable Bonds119
Heavy Atoms436
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5006853.10
LogP ≤ 592.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1081

Analyze N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[4-butyl-5-(4-butylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[(Z)-1-[5-(2-ethylhexoxy)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;bis([2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(7-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;hexakis(ruthenium(2+));bis([(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;hexaisothiocyanate with MolForge

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What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[4-butyl-5-(4-butylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[(Z)-1-[5-(2-ethylhexoxy)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;bis([2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(7-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;hexakis(ruthenium(2+));bis([(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;hexaisothiocyanate?
The IUPAC name of N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[4-butyl-5-(4-butylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[(Z)-1-[5-(2-ethylhexoxy)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;bis([2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(7-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;hexakis(ruthenium(2+));bis([(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;hexaisothiocyanate (CID 157148645) is N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[4-butyl-5-(4-butylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[(Z)-1-[5-(2-ethylhexoxy)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;bis([2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(7-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;hexakis(ruthenium(2+));bis([(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;hexaisothiocyanate.
What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[4-butyl-5-(4-butylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[(Z)-1-[5-(2-ethylhexoxy)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;bis([2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(7-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;hexakis(ruthenium(2+));bis([(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;hexaisothiocyanate?
The canonical SMILES for N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[4-butyl-5-(4-butylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[(Z)-1-[5-(2-ethylhexoxy)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;bis([2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(7-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;hexakis(ruthenium(2+));bis([(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;hexaisothiocyanate is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)cc1.CCCCCCc1cc(C)sc1-c1ccc(-c2ccnc(-c3cc(OC=O)cc(-c4cc(OC=O)ccn4)n3)c2)s1.CCCCCCc1cc(C)sc1-c1ccc(-c2ccnc(-c3cc(OC=O)cc(-c4cc(OC=O)ccn4)n3)c2)s1.CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CCCCCCc1csc(-c2sc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)cc2CCCCCC)c1.CCCCc1csc(-c2sc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)cc2CCCC)c1.Cc1ccc(-c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)s1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(-c5sc(-c6cccs6)c6c5OCCO6)s4)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(-c2ccc(CCCCCC)s2)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-])c1ccc(OCC(CC)CCCC)cn1)C(F)(F)F.[N-]=C=S.[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 N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[4-butyl-5-(4-butylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[(Z)-1-[5-(2-ethylhexoxy)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;bis([2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(7-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;hexakis(ruthenium(2+));bis([(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;hexaisothiocyanate?
The InChIKey is AKZOSYSKHULMHA-HVGMSHROSA-N. The full InChI is InChI=1S/C37H39N3O4S2.C33H31N3O4S2.2C32H29N3O4S2.C31H19N3O6S3.C29H30F3N4.C26H17N3O4S2.C19H19F3N3S.3C19H21F3N3S.C17H23F3N3O.6CNS.6Ru/c1-3-5-7-9-11-26-17-36(45-23-26)37-28(12-10-8-6-4-2)19-35(46-37)27-13-15-38-31(18-27)33-21-30(44-25-42)22-34(40-33)32-20-29(43-24-41)14-16-39-32;1-3-5-7-22-13-32(41-19-22)33-24(8-6-4-2)15-31(42-33)23-9-11-34-27(14-23)29-17-26(40-21-38)18-30(36-29)28-16-25(39-20-37)10-12-35-28;2*1-3-4-5-6-7-23-14-21(2)40-32(23)31-9-8-30(41-31)22-10-12-33-26(15-22)28-17-25(39-20-37)18-29(35-28)27-16-24(38-19-36)11-13-34-27;35-16-39-19-6-8-33-22(13-19)24-15-20(40-17-36)14-23(34-24)21-12-18(5-7-32-21)25-3-4-27(42-25)31-29-28(37-9-10-38-29)30(43-31)26-2-1-11-41-26;1-27(2,3)19-7-11-21(12-8-19)36(22-13-9-20(10-14-22)28(4,5)6)23-15-16-33-24(17-23)25-18-26(35-34-25)29(30,31)32;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;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;2*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;1-2-3-4-5-6-14-7-8-17(26-14)13-9-10-25-16(11-13)15(23)12-18(24)19(20,21)22;1-3-5-6-12(4-2)11-24-13-7-8-15(23-10-13)14(21)9-16(22)17(18,19)20;6*2-1-3;;;;;;/h13-25H,3-12H2,1-2H3;9-21H,3-8H2,1-2H3;2*8-20H,3-7H2,1-2H3;1-8,11-17H,9-10H2;7-18H,1-6H3;2-15H,1H3;7-12H,2-6H2,1H3;3*7-12,23-24H,2-6H2,1H3;7-10,12,21-22H,3-6,11H2,1-2H3;;;;;;;;;;;;/q;;;;;-1;;11*-1;6*+2/b;;;;;;;;2*15-12-,24-17-;15-12-,24-18-;14-9-,22-16-;;;;;;;;;;;;.
What are the key properties of N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[4-butyl-5-(4-butylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[(Z)-1-[5-(2-ethylhexoxy)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;bis([2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(7-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;hexakis(ruthenium(2+));bis([(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;hexaisothiocyanate?
N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[4-butyl-5-(4-butylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[(Z)-1-[5-(2-ethylhexoxy)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;bis([2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(7-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;hexakis(ruthenium(2+));bis([(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;hexaisothiocyanate has a molecular weight of 6853.10 g/mol, XLogP of 92.47, 119 rotatable bonds, 4 hydrogen bond donors, and 81 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[4-butyl-5-(4-butylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;[(Z)-1-[5-(2-ethylhexoxy)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-[4-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;bis([2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;[2-[4-formyloxy-6-[4-[5-(7-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;hexakis(ruthenium(2+));bis([(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;hexaisothiocyanate is sourced from PubChem (CID 157148645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).