[(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-(2,6-dioctoxyphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;(E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;carbon dioxide;(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;tetrakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);bis(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);hexakis(ruthenium(2+));[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;[(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;pentaisothiocyanate

C285H243F21N48O36Ru6S11 — CID 158431400

IUPAC[(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-(2,6-dioctoxyphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;(E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;carbon dioxide;(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;tetrakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);bis(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);hexakis(ruthenium(2+));[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;[(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;pentaisothiocyanate
SMILESCCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.O=C=O.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[C-]#[N+]/C(=C/c1ccnc(-c2cc(/C=C(/[N+]#[C-])C(=O)O)cc(-c3cc(/C=C/C#N)ccn3)n2)c1)C(=O)O.[C-]#[N+]/C(=C/c1ccnc(-c2cc(/C=C(/[N+]#[C-])C(=O)O)cc(-c3nc4ccccc4s3)n2)c1)C(=O)O.[H]/N=C(/C=C(\[NH-])c1cc(-c2c(OCCCCCCCC)cccc2OCCCCCCCC)cc(/C([NH-])=C/C(=N\[H])C(F)(F)F)n1)C(F)(F)F.[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(/C=C/c2ccc(CCCCCC)s2)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].[Ru+2]
InChIInChI=1S/C35H45F6N5O2.C26H14N6O4.C25H13N5O4S.4C24H17N3O6.C21H23F3N3S.2C19H19F3N3S.2C19H21F3N3S.5CNS.CO2.6Ru/c1-3-5-7-9-11-13-18-47-29-16-15-17-30(48-19-14-12-10-8-6-4-2)33(29)24-20-27(25(42)22-31(44)34(36,37)38)46-28(21-24)26(43)23-32(45)35(39,40)41;1-28-23(25(33)34)12-17-6-9-31-20(11-17)22-14-18(15-24(29-2)26(35)36)13-21(32-22)19-10-16(4-3-7-27)5-8-30-19;1-26-20(24(31)32)10-14-7-8-28-17(9-14)18-11-15(13-21(27-2)25(33)34)12-19(29-18)23-30-16-5-3-4-6-22(16)35-23;4*28-15-31-8-3-18-1-6-25-21(11-18)23-13-20(5-10-33-17-30)14-24(27-23)22-12-19(2-7-26-22)4-9-32-16-29;1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-27-19(13-15)18(25)14-20(26)21(22,23)24;2*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;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;6*2-1-3;;;;;;/h15-17,20-23,42-45H,3-14,18-19H2,1-2H3;3-6,8-15H,(H,33,34)(H,35,36);3-13H,(H,31,32)(H,33,34);4*1-17H;7-14,25-26H,2-6H2,1H3;2*7-12H,2-6H2,1H3;2*7-12,23-24H,2-6H2,1H3;;;;;;;;;;;;/q-2;;;;;;;10*-1;;6*+2/b25-22-,26-23-,44-31-,45-32+;4-3+,23-12+,24-15+;20-10+,21-13+;4*8-3+,9-4+,10-5+;8-7+,18-14-,26-20-;;;15-12-,24-17-;15-12-,24-18-;;;;;;;;;;;;
InChIKeyHBRVKBHBUMNKKT-OPTLBQAHSA-N
MW6274.49 g/mol
LogP72.13
Rot. Bonds117

About [(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-(2,6-dioctoxyphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;(E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;carbon dioxide;(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;tetrakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);bis(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);hexakis(ruthenium(2+));[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;[(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;pentaisothiocyanate

[(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-(2,6-dioctoxyphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;(E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;carbon dioxide;(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;tetrakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);bis(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);hexakis(ruthenium(2+));[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;[(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;pentaisothiocyanate (PubChem CID 158431400) has the molecular formula C285H243F21N48O36Ru6S11 and a molecular weight of 6274.49 g/mol. Its IUPAC name is [(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-(2,6-dioctoxyphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;(E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;carbon dioxide;(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;tetrakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);bis(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);hexakis(ruthenium(2+));[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;[(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;pentaisothiocyanate.

Molecular Properties

Compound Name[(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-(2,6-dioctoxyphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;(E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;carbon dioxide;(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;tetrakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);bis(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);hexakis(ruthenium(2+));[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;[(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;pentaisothiocyanate
PubChem CID158431400
Molecular FormulaC285H243F21N48O36Ru6S11
Molecular Weight6274.49 g/mol
Exact Mass6274.95
IUPAC Name[(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-(2,6-dioctoxyphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;(E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;carbon dioxide;(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;tetrakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);bis(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);hexakis(ruthenium(2+));[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;[(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;pentaisothiocyanate
SMILESCCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.O=C=O.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[C-]#[N+]/C(=C/c1ccnc(-c2cc(/C=C(/[N+]#[C-])C(=O)O)cc(-c3cc(/C=C/C#N)ccn3)n2)c1)C(=O)O.[C-]#[N+]/C(=C/c1ccnc(-c2cc(/C=C(/[N+]#[C-])C(=O)O)cc(-c3nc4ccccc4s3)n2)c1)C(=O)O.[H]/N=C(/C=C(\[NH-])c1cc(-c2c(OCCCCCCCC)cccc2OCCCCCCCC)cc(/C([NH-])=C/C(=N\[H])C(F)(F)F)n1)C(F)(F)F.[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(/C=C/c2ccc(CCCCCC)s2)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].[Ru+2]
InChIInChI=1S/C35H45F6N5O2.C26H14N6O4.C25H13N5O4S.4C24H17N3O6.C21H23F3N3S.2C19H19F3N3S.2C19H21F3N3S.5CNS.CO2.6Ru/c1-3-5-7-9-11-13-18-47-29-16-15-17-30(48-19-14-12-10-8-6-4-2)33(29)24-20-27(25(42)22-31(44)34(36,37)38)46-28(21-24)26(43)23-32(45)35(39,40)41;1-28-23(25(33)34)12-17-6-9-31-20(11-17)22-14-18(15-24(29-2)26(35)36)13-21(32-22)19-10-16(4-3-7-27)5-8-30-19;1-26-20(24(31)32)10-14-7-8-28-17(9-14)18-11-15(13-21(27-2)25(33)34)12-19(29-18)23-30-16-5-3-4-6-22(16)35-23;4*28-15-31-8-3-18-1-6-25-21(11-18)23-13-20(5-10-33-17-30)14-24(27-23)22-12-19(2-7-26-22)4-9-32-16-29;1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-27-19(13-15)18(25)14-20(26)21(22,23)24;2*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;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;6*2-1-3;;;;;;/h15-17,20-23,42-45H,3-14,18-19H2,1-2H3;3-6,8-15H,(H,33,34)(H,35,36);3-13H,(H,31,32)(H,33,34);4*1-17H;7-14,25-26H,2-6H2,1H3;2*7-12H,2-6H2,1H3;2*7-12,23-24H,2-6H2,1H3;;;;;;;;;;;;/q-2;;;;;;;10*-1;;6*+2/b25-22-,26-23-,44-31-,45-32+;4-3+,23-12+,24-15+;20-10+,21-13+;4*8-3+,9-4+,10-5+;8-7+,18-14-,26-20-;;;15-12-,24-17-;15-12-,24-18-;;;;;;;;;;;;
InChIKeyHBRVKBHBUMNKKT-OPTLBQAHSA-N
XLogP72.13
TPSA1271.72 Ų
H-Bond Donors9
H-Bond Acceptors75
Rotatable Bonds117
Heavy Atoms407
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006274.49
LogP ≤ 572.13
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1075

Analyze [(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-(2,6-dioctoxyphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;(E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;carbon dioxide;(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;tetrakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);bis(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);hexakis(ruthenium(2+));[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;[(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;pentaisothiocyanate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-(2,6-dioctoxyphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;(E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;carbon dioxide;(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;tetrakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);bis(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);hexakis(ruthenium(2+));[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;[(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;pentaisothiocyanate?
The IUPAC name of [(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-(2,6-dioctoxyphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;(E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;carbon dioxide;(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;tetrakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);bis(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);hexakis(ruthenium(2+));[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;[(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;pentaisothiocyanate (CID 158431400) is [(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-(2,6-dioctoxyphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;(E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;carbon dioxide;(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;tetrakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);bis(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);hexakis(ruthenium(2+));[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;[(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;pentaisothiocyanate.
What is the SMILES notation for [(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-(2,6-dioctoxyphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;(E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;carbon dioxide;(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;tetrakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);bis(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);hexakis(ruthenium(2+));[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;[(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;pentaisothiocyanate?
The canonical SMILES for [(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-(2,6-dioctoxyphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;(E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;carbon dioxide;(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;tetrakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);bis(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);hexakis(ruthenium(2+));[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;[(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;pentaisothiocyanate is CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.O=C=O.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[C-]#[N+]/C(=C/c1ccnc(-c2cc(/C=C(/[N+]#[C-])C(=O)O)cc(-c3cc(/C=C/C#N)ccn3)n2)c1)C(=O)O.[C-]#[N+]/C(=C/c1ccnc(-c2cc(/C=C(/[N+]#[C-])C(=O)O)cc(-c3nc4ccccc4s3)n2)c1)C(=O)O.[H]/N=C(/C=C(\[NH-])c1cc(-c2c(OCCCCCCCC)cccc2OCCCCCCCC)cc(/C([NH-])=C/C(=N\[H])C(F)(F)F)n1)C(F)(F)F.[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(/C=C/c2ccc(CCCCCC)s2)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].[Ru+2].
What is the InChIKey of [(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-(2,6-dioctoxyphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;(E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;carbon dioxide;(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;tetrakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);bis(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);hexakis(ruthenium(2+));[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;[(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;pentaisothiocyanate?
The InChIKey is HBRVKBHBUMNKKT-OPTLBQAHSA-N. The full InChI is InChI=1S/C35H45F6N5O2.C26H14N6O4.C25H13N5O4S.4C24H17N3O6.C21H23F3N3S.2C19H19F3N3S.2C19H21F3N3S.5CNS.CO2.6Ru/c1-3-5-7-9-11-13-18-47-29-16-15-17-30(48-19-14-12-10-8-6-4-2)33(29)24-20-27(25(42)22-31(44)34(36,37)38)46-28(21-24)26(43)23-32(45)35(39,40)41;1-28-23(25(33)34)12-17-6-9-31-20(11-17)22-14-18(15-24(29-2)26(35)36)13-21(32-22)19-10-16(4-3-7-27)5-8-30-19;1-26-20(24(31)32)10-14-7-8-28-17(9-14)18-11-15(13-21(27-2)25(33)34)12-19(29-18)23-30-16-5-3-4-6-22(16)35-23;4*28-15-31-8-3-18-1-6-25-21(11-18)23-13-20(5-10-33-17-30)14-24(27-23)22-12-19(2-7-26-22)4-9-32-16-29;1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-27-19(13-15)18(25)14-20(26)21(22,23)24;2*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;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;6*2-1-3;;;;;;/h15-17,20-23,42-45H,3-14,18-19H2,1-2H3;3-6,8-15H,(H,33,34)(H,35,36);3-13H,(H,31,32)(H,33,34);4*1-17H;7-14,25-26H,2-6H2,1H3;2*7-12H,2-6H2,1H3;2*7-12,23-24H,2-6H2,1H3;;;;;;;;;;;;/q-2;;;;;;;10*-1;;6*+2/b25-22-,26-23-,44-31-,45-32+;4-3+,23-12+,24-15+;20-10+,21-13+;4*8-3+,9-4+,10-5+;8-7+,18-14-,26-20-;;;15-12-,24-17-;15-12-,24-18-;;;;;;;;;;;;.
What are the key properties of [(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-(2,6-dioctoxyphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;(E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;carbon dioxide;(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;tetrakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);bis(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);hexakis(ruthenium(2+));[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;[(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;pentaisothiocyanate?
[(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-(2,6-dioctoxyphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;(E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;carbon dioxide;(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;tetrakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);bis(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);hexakis(ruthenium(2+));[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;[(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;pentaisothiocyanate has a molecular weight of 6274.49 g/mol, XLogP of 72.13, 117 rotatable bonds, 9 hydrogen bond donors, and 75 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-4-(2,6-dioctoxyphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;(E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;carbon dioxide;(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;tetrakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);bis(4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);hexakis(ruthenium(2+));[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;[(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;pentaisothiocyanate is sourced from PubChem (CID 158431400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).