[(Z)-1-[4-[bis(2-ethylhexyl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-(dihexylamino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;tetrakis([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);tetrakis(ruthenium(2+));[(Z)-4,4,4-trifluoro-1-[4-(N-hexylanilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;tetraisothiocyanate

C176H160F12N32O24Ru4S6 — CID 158148904

IUPAC[(Z)-1-[4-[bis(2-ethylhexyl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-(dihexylamino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;tetrakis([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);tetrakis(ruthenium(2+));[(Z)-4,4,4-trifluoro-1-[4-(N-hexylanilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;tetraisothiocyanate
SMILESO=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(N(CC(CC)CCCC)CC(CC)CCCC)ccn1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(N(CCCCCC)CCCCCC)ccn1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(N(CCCCCC)c2ccccc2)ccn1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(N(c2ccc3c(c2)sc2ccccc23)c2ccc3sc4ccccc4c3c2)ccn1)C(F)(F)F.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2].[Ru+2].[Ru+2]
InChIInChI=1S/C33H20F3N4S2.C25H40F3N4.C21H24F3N4.C21H32F3N4.4C18H11N3O6.4CNS.4Ru/c34-33(35,36)32(38)18-26(37)27-16-21(13-14-39-27)40(19-10-12-30-25(15-19)23-6-2-4-8-29(23)41-30)20-9-11-24-22-5-1-3-7-28(22)42-31(24)17-20;1-5-9-11-19(7-3)17-32(18-20(8-4)12-10-6-2)21-13-14-31-23(15-21)22(29)16-24(30)25(26,27)28;1-2-3-4-8-13-28(16-9-6-5-7-10-16)17-11-12-27-19(14-17)18(25)15-20(26)21(22,23)24;1-3-5-7-9-13-28(14-10-8-6-4-2)17-11-12-27-19(15-17)18(25)16-20(26)21(22,23)24;4*22-9-25-12-1-3-19-15(5-12)17-7-14(27-11-24)8-18(21-17)16-6-13(26-10-23)2-4-20-16;4*2-1-3;;;;/h1-18,37-38H;13-16,19-20,29-30H,5-12,17-18H2,1-4H3;5-7,9-12,14-15,25-26H,2-4,8,13H2,1H3;11-12,15-16,25-26H,3-10,13-14H2,1-2H3;4*1-11H;;;;;;;;/q4*-1;;;;;4*-1;4*+2/b26-18-,38-32-;22-16-,30-24-;18-15-,26-20-;18-16-,26-20-;;;;;;;;;;;;
InChIKeyFUVWSMGNPRLEMT-FDZGMLRVSA-N
MW3932.07 g/mol
LogP43.23
Rot. Bonds74

About [(Z)-1-[4-[bis(2-ethylhexyl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-(dihexylamino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;tetrakis([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);tetrakis(ruthenium(2+));[(Z)-4,4,4-trifluoro-1-[4-(N-hexylanilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;tetraisothiocyanate

[(Z)-1-[4-[bis(2-ethylhexyl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-(dihexylamino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;tetrakis([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);tetrakis(ruthenium(2+));[(Z)-4,4,4-trifluoro-1-[4-(N-hexylanilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;tetraisothiocyanate (PubChem CID 158148904) has the molecular formula C176H160F12N32O24Ru4S6 and a molecular weight of 3932.07 g/mol. Its IUPAC name is [(Z)-1-[4-[bis(2-ethylhexyl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-(dihexylamino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;tetrakis([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);tetrakis(ruthenium(2+));[(Z)-4,4,4-trifluoro-1-[4-(N-hexylanilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;tetraisothiocyanate.

Molecular Properties

Compound Name[(Z)-1-[4-[bis(2-ethylhexyl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-(dihexylamino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;tetrakis([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);tetrakis(ruthenium(2+));[(Z)-4,4,4-trifluoro-1-[4-(N-hexylanilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;tetraisothiocyanate
PubChem CID158148904
Molecular FormulaC176H160F12N32O24Ru4S6
Molecular Weight3932.07 g/mol
Exact Mass3932.66
IUPAC Name[(Z)-1-[4-[bis(2-ethylhexyl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-(dihexylamino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;tetrakis([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);tetrakis(ruthenium(2+));[(Z)-4,4,4-trifluoro-1-[4-(N-hexylanilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;tetraisothiocyanate
SMILESO=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(N(CC(CC)CCCC)CC(CC)CCCC)ccn1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(N(CCCCCC)CCCCCC)ccn1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(N(CCCCCC)c2ccccc2)ccn1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(N(c2ccc3c(c2)sc2ccccc23)c2ccc3sc4ccccc4c3c2)ccn1)C(F)(F)F.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2].[Ru+2].[Ru+2]
InChIInChI=1S/C33H20F3N4S2.C25H40F3N4.C21H24F3N4.C21H32F3N4.4C18H11N3O6.4CNS.4Ru/c34-33(35,36)32(38)18-26(37)27-16-21(13-14-39-27)40(19-10-12-30-25(15-19)23-6-2-4-8-29(23)41-30)20-9-11-24-22-5-1-3-7-28(22)42-31(24)17-20;1-5-9-11-19(7-3)17-32(18-20(8-4)12-10-6-2)21-13-14-31-23(15-21)22(29)16-24(30)25(26,27)28;1-2-3-4-8-13-28(16-9-6-5-7-10-16)17-11-12-27-19(14-17)18(25)15-20(26)21(22,23)24;1-3-5-7-9-13-28(14-10-8-6-4-2)17-11-12-27-19(15-17)18(25)16-20(26)21(22,23)24;4*22-9-25-12-1-3-19-15(5-12)17-7-14(27-11-24)8-18(21-17)16-6-13(26-10-23)2-4-20-16;4*2-1-3;;;;/h1-18,37-38H;13-16,19-20,29-30H,5-12,17-18H2,1-4H3;5-7,9-12,14-15,25-26H,2-4,8,13H2,1H3;11-12,15-16,25-26H,3-10,13-14H2,1-2H3;4*1-11H;;;;;;;;/q4*-1;;;;;4*-1;4*+2/b26-18-,38-32-;22-16-,30-24-;18-15-,26-20-;18-16-,26-20-;;;;;;;;;;;;
InChIKeyFUVWSMGNPRLEMT-FDZGMLRVSA-N
XLogP43.23
TPSA814.60 Ų
H-Bond Donors4
H-Bond Acceptors54
Rotatable Bonds74
Heavy Atoms254
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003932.07
LogP ≤ 543.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1054

Analyze [(Z)-1-[4-[bis(2-ethylhexyl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-(dihexylamino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;tetrakis([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);tetrakis(ruthenium(2+));[(Z)-4,4,4-trifluoro-1-[4-(N-hexylanilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;tetraisothiocyanate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[4-[bis(2-ethylhexyl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-(dihexylamino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;tetrakis([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);tetrakis(ruthenium(2+));[(Z)-4,4,4-trifluoro-1-[4-(N-hexylanilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;tetraisothiocyanate?
The IUPAC name of [(Z)-1-[4-[bis(2-ethylhexyl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-(dihexylamino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;tetrakis([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);tetrakis(ruthenium(2+));[(Z)-4,4,4-trifluoro-1-[4-(N-hexylanilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;tetraisothiocyanate (CID 158148904) is [(Z)-1-[4-[bis(2-ethylhexyl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-(dihexylamino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;tetrakis([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);tetrakis(ruthenium(2+));[(Z)-4,4,4-trifluoro-1-[4-(N-hexylanilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;tetraisothiocyanate.
What is the SMILES notation for [(Z)-1-[4-[bis(2-ethylhexyl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-(dihexylamino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;tetrakis([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);tetrakis(ruthenium(2+));[(Z)-4,4,4-trifluoro-1-[4-(N-hexylanilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;tetraisothiocyanate?
The canonical SMILES for [(Z)-1-[4-[bis(2-ethylhexyl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-(dihexylamino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;tetrakis([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);tetrakis(ruthenium(2+));[(Z)-4,4,4-trifluoro-1-[4-(N-hexylanilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;tetraisothiocyanate is O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(N(CC(CC)CCCC)CC(CC)CCCC)ccn1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(N(CCCCCC)CCCCCC)ccn1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(N(CCCCCC)c2ccccc2)ccn1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(N(c2ccc3c(c2)sc2ccccc23)c2ccc3sc4ccccc4c3c2)ccn1)C(F)(F)F.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2].[Ru+2].[Ru+2].
What is the InChIKey of [(Z)-1-[4-[bis(2-ethylhexyl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-(dihexylamino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;tetrakis([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);tetrakis(ruthenium(2+));[(Z)-4,4,4-trifluoro-1-[4-(N-hexylanilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;tetraisothiocyanate?
The InChIKey is FUVWSMGNPRLEMT-FDZGMLRVSA-N. The full InChI is InChI=1S/C33H20F3N4S2.C25H40F3N4.C21H24F3N4.C21H32F3N4.4C18H11N3O6.4CNS.4Ru/c34-33(35,36)32(38)18-26(37)27-16-21(13-14-39-27)40(19-10-12-30-25(15-19)23-6-2-4-8-29(23)41-30)20-9-11-24-22-5-1-3-7-28(22)42-31(24)17-20;1-5-9-11-19(7-3)17-32(18-20(8-4)12-10-6-2)21-13-14-31-23(15-21)22(29)16-24(30)25(26,27)28;1-2-3-4-8-13-28(16-9-6-5-7-10-16)17-11-12-27-19(14-17)18(25)15-20(26)21(22,23)24;1-3-5-7-9-13-28(14-10-8-6-4-2)17-11-12-27-19(15-17)18(25)16-20(26)21(22,23)24;4*22-9-25-12-1-3-19-15(5-12)17-7-14(27-11-24)8-18(21-17)16-6-13(26-10-23)2-4-20-16;4*2-1-3;;;;/h1-18,37-38H;13-16,19-20,29-30H,5-12,17-18H2,1-4H3;5-7,9-12,14-15,25-26H,2-4,8,13H2,1H3;11-12,15-16,25-26H,3-10,13-14H2,1-2H3;4*1-11H;;;;;;;;/q4*-1;;;;;4*-1;4*+2/b26-18-,38-32-;22-16-,30-24-;18-15-,26-20-;18-16-,26-20-;;;;;;;;;;;;.
What are the key properties of [(Z)-1-[4-[bis(2-ethylhexyl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-(dihexylamino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;tetrakis([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);tetrakis(ruthenium(2+));[(Z)-4,4,4-trifluoro-1-[4-(N-hexylanilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;tetraisothiocyanate?
[(Z)-1-[4-[bis(2-ethylhexyl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-(dihexylamino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;tetrakis([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);tetrakis(ruthenium(2+));[(Z)-4,4,4-trifluoro-1-[4-(N-hexylanilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;tetraisothiocyanate has a molecular weight of 3932.07 g/mol, XLogP of 43.23, 74 rotatable bonds, 4 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[4-[bis(2-ethylhexyl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-(dihexylamino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;tetrakis([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);tetrakis(ruthenium(2+));[(Z)-4,4,4-trifluoro-1-[4-(N-hexylanilino)-2-pyridinyl]-3-iminobut-1-enyl]azanide;tetraisothiocyanate is sourced from PubChem (CID 158148904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).