[(E)-1-cyano-2-[2-[4-[4-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]ethenyl] formate;[(Z)-1-[4-(3-ethylheptyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[4-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;tris([2-[4-formyloxy-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);pentakis(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-3-imino-1-(4-octoxy-2-pyridinyl)but-1-enyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-(4-octylsulfanyl-2-pyridinyl)but-1-enyl]azanide;pentaisothiocyanate

C270H236F15N41O19Ru5S13 — CID 158011193

IUPAC[(E)-1-cyano-2-[2-[4-[4-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]ethenyl] formate;[(Z)-1-[4-(3-ethylheptyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[4-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;tris([2-[4-formyloxy-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);pentakis(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-3-imino-1-(4-octoxy-2-pyridinyl)but-1-enyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-(4-octylsulfanyl-2-pyridinyl)but-1-enyl]azanide;pentaisothiocyanate
SMILESCC/C(=C\c1ccnc(-c2cc(/C=C(\CC)OC=O)cc(-c3cc(-c4cc(N(c5ccccc5)c5ccccc5)cs4)ccn3)n2)c1)OC=O.N#C/C(=C\c1cc(-c2ccccn2)nc(-c2cc(-c3cc(N(c4ccccc4)c4ccccc4)cs3)ccn2)c1)OC=O.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)s4)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)s4)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)s4)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(CCC(CC)CCCC)ccn1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(OCCCCCCCC)ccn1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(SCCCCCCCC)ccn1)C(F)(F)F.[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]
InChIInChI=1S/C41H34N4O4S.C35H23N5O2S.3C33H22N4O4S.2C19H21F3N3S.C18H25F3N3.C17H23F3N3O.C17H23F3N3S.5CNS.5Ru/c1-3-35(48-27-46)19-29-15-17-42-37(21-29)39-22-30(20-36(4-2)49-28-47)23-40(44-39)38-24-31(16-18-43-38)41-25-34(26-50-41)45(32-11-7-5-8-12-32)33-13-9-6-10-14-33;36-22-30(42-24-41)17-25-18-33(31-13-7-8-15-37-31)39-34(19-25)32-20-26(14-16-38-32)35-21-29(23-43-35)40(27-9-3-1-4-10-27)28-11-5-2-6-12-28;3*38-21-40-26-14-16-35-29(18-26)31-20-27(41-22-39)19-30(36-31)28-17-23(13-15-34-28)32-11-12-33(42-32)37(24-7-3-1-4-8-24)25-9-5-2-6-10-25;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;1-3-5-6-13(4-2)7-8-14-9-10-24-16(11-14)15(22)12-17(23)18(19,20)21;2*1-2-3-4-5-6-7-10-24-13-8-9-23-15(11-13)14(21)12-16(22)17(18,19)20;5*2-1-3;;;;;/h5-28H,3-4H2,1-2H3;1-21,23-24H;3*1-22H;2*7-12,23-24H,2-6H2,1H3;9-13,22-23H,3-8H2,1-2H3;2*8-9,11-12,21-22H,2-7,10H2,1H3;;;;;;;;;;/q;;;;;10*-1;5*+2/b35-19+,36-20+;30-17+;;;;2*15-12-,24-17-;15-12-,23-17-;2*14-12-,22-16-;;;;;;;;;;
InChIKeyFEXFDGGNTFYGMC-PKYNCTIYSA-N
MW5566.32 g/mol
LogP76.72
Rot. Bonds98

About [(E)-1-cyano-2-[2-[4-[4-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]ethenyl] formate;[(Z)-1-[4-(3-ethylheptyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[4-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;tris([2-[4-formyloxy-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);pentakis(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-3-imino-1-(4-octoxy-2-pyridinyl)but-1-enyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-(4-octylsulfanyl-2-pyridinyl)but-1-enyl]azanide;pentaisothiocyanate

[(E)-1-cyano-2-[2-[4-[4-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]ethenyl] formate;[(Z)-1-[4-(3-ethylheptyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[4-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;tris([2-[4-formyloxy-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);pentakis(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-3-imino-1-(4-octoxy-2-pyridinyl)but-1-enyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-(4-octylsulfanyl-2-pyridinyl)but-1-enyl]azanide;pentaisothiocyanate (PubChem CID 158011193) has the molecular formula C270H236F15N41O19Ru5S13 and a molecular weight of 5566.32 g/mol. Its IUPAC name is [(E)-1-cyano-2-[2-[4-[4-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]ethenyl] formate;[(Z)-1-[4-(3-ethylheptyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[4-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;tris([2-[4-formyloxy-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);pentakis(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-3-imino-1-(4-octoxy-2-pyridinyl)but-1-enyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-(4-octylsulfanyl-2-pyridinyl)but-1-enyl]azanide;pentaisothiocyanate.

Molecular Properties

Compound Name[(E)-1-cyano-2-[2-[4-[4-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]ethenyl] formate;[(Z)-1-[4-(3-ethylheptyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[4-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;tris([2-[4-formyloxy-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);pentakis(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-3-imino-1-(4-octoxy-2-pyridinyl)but-1-enyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-(4-octylsulfanyl-2-pyridinyl)but-1-enyl]azanide;pentaisothiocyanate
PubChem CID158011193
Molecular FormulaC270H236F15N41O19Ru5S13
Molecular Weight5566.32 g/mol
Exact Mass5566.01
IUPAC Name[(E)-1-cyano-2-[2-[4-[4-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]ethenyl] formate;[(Z)-1-[4-(3-ethylheptyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[4-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;tris([2-[4-formyloxy-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);pentakis(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-3-imino-1-(4-octoxy-2-pyridinyl)but-1-enyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-(4-octylsulfanyl-2-pyridinyl)but-1-enyl]azanide;pentaisothiocyanate
SMILESCC/C(=C\c1ccnc(-c2cc(/C=C(\CC)OC=O)cc(-c3cc(-c4cc(N(c5ccccc5)c5ccccc5)cs4)ccn3)n2)c1)OC=O.N#C/C(=C\c1cc(-c2ccccn2)nc(-c2cc(-c3cc(N(c4ccccc4)c4ccccc4)cs3)ccn2)c1)OC=O.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)s4)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)s4)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)s4)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(CCC(CC)CCCC)ccn1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(OCCCCCCCC)ccn1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(SCCCCCCCC)ccn1)C(F)(F)F.[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]
InChIInChI=1S/C41H34N4O4S.C35H23N5O2S.3C33H22N4O4S.2C19H21F3N3S.C18H25F3N3.C17H23F3N3O.C17H23F3N3S.5CNS.5Ru/c1-3-35(48-27-46)19-29-15-17-42-37(21-29)39-22-30(20-36(4-2)49-28-47)23-40(44-39)38-24-31(16-18-43-38)41-25-34(26-50-41)45(32-11-7-5-8-12-32)33-13-9-6-10-14-33;36-22-30(42-24-41)17-25-18-33(31-13-7-8-15-37-31)39-34(19-25)32-20-26(14-16-38-32)35-21-29(23-43-35)40(27-9-3-1-4-10-27)28-11-5-2-6-12-28;3*38-21-40-26-14-16-35-29(18-26)31-20-27(41-22-39)19-30(36-31)28-17-23(13-15-34-28)32-11-12-33(42-32)37(24-7-3-1-4-8-24)25-9-5-2-6-10-25;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;1-3-5-6-13(4-2)7-8-14-9-10-24-16(11-14)15(22)12-17(23)18(19,20)21;2*1-2-3-4-5-6-7-10-24-13-8-9-23-15(11-13)14(21)12-16(22)17(18,19)20;5*2-1-3;;;;;/h5-28H,3-4H2,1-2H3;1-21,23-24H;3*1-22H;2*7-12,23-24H,2-6H2,1H3;9-13,22-23H,3-8H2,1-2H3;2*8-9,11-12,21-22H,2-7,10H2,1H3;;;;;;;;;;/q;;;;;10*-1;5*+2/b35-19+,36-20+;30-17+;;;;2*15-12-,24-17-;15-12-,23-17-;2*14-12-,22-16-;;;;;;;;;;
InChIKeyFEXFDGGNTFYGMC-PKYNCTIYSA-N
XLogP76.72
TPSA893.47 Ų
H-Bond Donors5
H-Bond Acceptors63
Rotatable Bonds98
Heavy Atoms363
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005566.32
LogP ≤ 576.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1063

Analyze [(E)-1-cyano-2-[2-[4-[4-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]ethenyl] formate;[(Z)-1-[4-(3-ethylheptyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[4-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;tris([2-[4-formyloxy-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);pentakis(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-3-imino-1-(4-octoxy-2-pyridinyl)but-1-enyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-(4-octylsulfanyl-2-pyridinyl)but-1-enyl]azanide;pentaisothiocyanate with MolForge

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Launch Full Analysis

Related Compounds

[5-[2-[4-formyloxy-6-[4-(5-formyloxythiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687225
[2,6-bis[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687285
[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687310
[2,6-bis[4-[(E)-2-formyloxybut-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687314
[(E)-[3-[2-[4-formyloxy-6-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]cyclohex-2-en-1-ylidene]methyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687351
[5-[2-[4-formyloxy-6-[4-(5-formyloxythiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687367
[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687378
[2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687416
[2,6-bis[4-[(E)-5,5,5-trifluoro-2-formyloxypent-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687417
[2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(4-pentyl-N-(4-pentylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
CID 140687424
[(1E,3E)-4-[2-[4-formyloxy-6-[4-[(1E,3E)-4-formyloxybuta-1,3-dienyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]buta-1,3-dienyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687449
[2,6-bis(2-formyloxy-[1,3]thiazolo[5,4-c]pyridin-4-yl)-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687550

Frequently Asked Questions

What is the IUPAC name of [(E)-1-cyano-2-[2-[4-[4-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]ethenyl] formate;[(Z)-1-[4-(3-ethylheptyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[4-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;tris([2-[4-formyloxy-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);pentakis(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-3-imino-1-(4-octoxy-2-pyridinyl)but-1-enyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-(4-octylsulfanyl-2-pyridinyl)but-1-enyl]azanide;pentaisothiocyanate?
The IUPAC name of [(E)-1-cyano-2-[2-[4-[4-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]ethenyl] formate;[(Z)-1-[4-(3-ethylheptyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[4-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;tris([2-[4-formyloxy-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);pentakis(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-3-imino-1-(4-octoxy-2-pyridinyl)but-1-enyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-(4-octylsulfanyl-2-pyridinyl)but-1-enyl]azanide;pentaisothiocyanate (CID 158011193) is [(E)-1-cyano-2-[2-[4-[4-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]ethenyl] formate;[(Z)-1-[4-(3-ethylheptyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[4-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;tris([2-[4-formyloxy-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);pentakis(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-3-imino-1-(4-octoxy-2-pyridinyl)but-1-enyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-(4-octylsulfanyl-2-pyridinyl)but-1-enyl]azanide;pentaisothiocyanate.
What is the SMILES notation for [(E)-1-cyano-2-[2-[4-[4-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]ethenyl] formate;[(Z)-1-[4-(3-ethylheptyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[4-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;tris([2-[4-formyloxy-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);pentakis(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-3-imino-1-(4-octoxy-2-pyridinyl)but-1-enyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-(4-octylsulfanyl-2-pyridinyl)but-1-enyl]azanide;pentaisothiocyanate?
The canonical SMILES for [(E)-1-cyano-2-[2-[4-[4-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]ethenyl] formate;[(Z)-1-[4-(3-ethylheptyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[4-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;tris([2-[4-formyloxy-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);pentakis(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-3-imino-1-(4-octoxy-2-pyridinyl)but-1-enyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-(4-octylsulfanyl-2-pyridinyl)but-1-enyl]azanide;pentaisothiocyanate is CC/C(=C\c1ccnc(-c2cc(/C=C(\CC)OC=O)cc(-c3cc(-c4cc(N(c5ccccc5)c5ccccc5)cs4)ccn3)n2)c1)OC=O.N#C/C(=C\c1cc(-c2ccccn2)nc(-c2cc(-c3cc(N(c4ccccc4)c4ccccc4)cs3)ccn2)c1)OC=O.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)s4)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)s4)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)s4)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(CCC(CC)CCCC)ccn1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(OCCCCCCCC)ccn1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(SCCCCCCCC)ccn1)C(F)(F)F.[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].
What is the InChIKey of [(E)-1-cyano-2-[2-[4-[4-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]ethenyl] formate;[(Z)-1-[4-(3-ethylheptyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[4-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;tris([2-[4-formyloxy-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);pentakis(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-3-imino-1-(4-octoxy-2-pyridinyl)but-1-enyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-(4-octylsulfanyl-2-pyridinyl)but-1-enyl]azanide;pentaisothiocyanate?
The InChIKey is FEXFDGGNTFYGMC-PKYNCTIYSA-N. The full InChI is InChI=1S/C41H34N4O4S.C35H23N5O2S.3C33H22N4O4S.2C19H21F3N3S.C18H25F3N3.C17H23F3N3O.C17H23F3N3S.5CNS.5Ru/c1-3-35(48-27-46)19-29-15-17-42-37(21-29)39-22-30(20-36(4-2)49-28-47)23-40(44-39)38-24-31(16-18-43-38)41-25-34(26-50-41)45(32-11-7-5-8-12-32)33-13-9-6-10-14-33;36-22-30(42-24-41)17-25-18-33(31-13-7-8-15-37-31)39-34(19-25)32-20-26(14-16-38-32)35-21-29(23-43-35)40(27-9-3-1-4-10-27)28-11-5-2-6-12-28;3*38-21-40-26-14-16-35-29(18-26)31-20-27(41-22-39)19-30(36-31)28-17-23(13-15-34-28)32-11-12-33(42-32)37(24-7-3-1-4-8-24)25-9-5-2-6-10-25;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;1-3-5-6-13(4-2)7-8-14-9-10-24-16(11-14)15(22)12-17(23)18(19,20)21;2*1-2-3-4-5-6-7-10-24-13-8-9-23-15(11-13)14(21)12-16(22)17(18,19)20;5*2-1-3;;;;;/h5-28H,3-4H2,1-2H3;1-21,23-24H;3*1-22H;2*7-12,23-24H,2-6H2,1H3;9-13,22-23H,3-8H2,1-2H3;2*8-9,11-12,21-22H,2-7,10H2,1H3;;;;;;;;;;/q;;;;;10*-1;5*+2/b35-19+,36-20+;30-17+;;;;2*15-12-,24-17-;15-12-,23-17-;2*14-12-,22-16-;;;;;;;;;;.
What are the key properties of [(E)-1-cyano-2-[2-[4-[4-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]ethenyl] formate;[(Z)-1-[4-(3-ethylheptyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[4-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;tris([2-[4-formyloxy-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);pentakis(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-3-imino-1-(4-octoxy-2-pyridinyl)but-1-enyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-(4-octylsulfanyl-2-pyridinyl)but-1-enyl]azanide;pentaisothiocyanate?
[(E)-1-cyano-2-[2-[4-[4-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]ethenyl] formate;[(Z)-1-[4-(3-ethylheptyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[4-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;tris([2-[4-formyloxy-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);pentakis(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-3-imino-1-(4-octoxy-2-pyridinyl)but-1-enyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-(4-octylsulfanyl-2-pyridinyl)but-1-enyl]azanide;pentaisothiocyanate has a molecular weight of 5566.32 g/mol, XLogP of 76.72, 98 rotatable bonds, 5 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-cyano-2-[2-[4-[4-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]ethenyl] formate;[(Z)-1-[4-(3-ethylheptyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[4-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;tris([2-[4-formyloxy-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate);pentakis(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-3-imino-1-(4-octoxy-2-pyridinyl)but-1-enyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-(4-octylsulfanyl-2-pyridinyl)but-1-enyl]azanide;pentaisothiocyanate is sourced from PubChem (CID 158011193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).