2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)pyrimidine;pentakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-(3-hexylthiophen-2-yl)-2-(4-methylbenzene-6-id-1-yl)pyrimidine;4-(3-hexylthiophen-2-yl)-2-phenylpyrimidine;4-(3-hexylthiophen-2-yl)-2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;hexakis(ruthenium(2+));[(E)-4,4,4-trifluoro-1-[2-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-6-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;hexaisothiocyanate

C280H229F20N37O36Ru6S12 — CID 158945199

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)pyrimidine;pentakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-(3-hexylthiophen-2-yl)-2-(4-methylbenzene-6-id-1-yl)pyrimidine;4-(3-hexylthiophen-2-yl)-2-phenylpyrimidine;4-(3-hexylthiophen-2-yl)-2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;hexakis(ruthenium(2+));[(E)-4,4,4-trifluoro-1-[2-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-6-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;hexaisothiocyanate
SMILESCCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.CCCCCCc1ccsc1-c1ccnc(-c2[c-]cc(C)cc2)n1.CCCCCCc1ccsc1-c1ccnc(-c2[c-]cc(F)cc2F)n1.CCCCCCc1ccsc1-c1ccnc(-c2[c-]ccc(C(F)(F)F)c2)n1.CCCCCCc1ccsc1-c1ccnc(-c2[c-]cccc2)n1.CCCCCCc1ccsc1-c1ccnc(-c2[c-]cccc2C(F)(F)F)n1.O=CO/C(=C/c1ccnc(-c2cc(/C=C(\CC(F)(F)F)OC=O)cc(-c3cc(/C=C(\CC(F)(F)F)OC=O)ccn3)n2)c1)CC(F)(F)F.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.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[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/C30H20F9N3O6.5C24H17N3O6.C21H21F3N3S.2C21H20F3N2S.C21H23N2S.C20H19F2N2S.C20H21N2S.6CNS.6Ru/c31-28(32,33)12-21(46-15-43)5-18-1-3-40-24(8-18)26-10-20(7-23(48-17-45)14-30(37,38)39)11-27(42-26)25-9-19(2-4-41-25)6-22(47-16-44)13-29(34,35)36;5*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)8-7-15-11-12-25-18(13-15)19-14-20(27-26-19)21(22,23)24;1-2-3-4-5-8-15-12-14-27-19(15)18-11-13-25-20(26-18)16-9-6-7-10-17(16)21(22,23)24;1-2-3-4-5-7-15-11-13-27-19(15)18-10-12-25-20(26-18)16-8-6-9-17(14-16)21(22,23)24;1-3-4-5-6-7-17-13-15-24-20(17)19-12-14-22-21(23-19)18-10-8-16(2)9-11-18;1-2-3-4-5-6-14-10-12-25-19(14)18-9-11-23-20(24-18)16-8-7-15(21)13-17(16)22;1-2-3-4-6-9-16-13-15-23-19(16)18-12-14-21-20(22-18)17-10-7-5-8-11-17;6*2-1-3;;;;;;/h1-11,15-17H,12-14H2;5*1-17H;7-14H,2-6H2,1H3;6-7,10-14H,2-5,8H2,1H3;6,9-14H,2-5,7H2,1H3;8-10,12-15H,3-7H2,1-2H3;7,9-13H,2-6H2,1H3;5,7-8,10,12-15H,2-4,6,9H2,1H3;;;;;;;;;;;;/q;;;;;;12*-1;6*+2/b21-5+,22-6+,23-7+;5*8-3+,9-4+,10-5+;8-7+;;;;;;;;;;;;;;;;;
InChIKeyYZOSUTRFLHYGJT-NDRGWSSTSA-N
MW6059.32 g/mol
LogP67.80
Rot. Bonds112

About 2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)pyrimidine;pentakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-(3-hexylthiophen-2-yl)-2-(4-methylbenzene-6-id-1-yl)pyrimidine;4-(3-hexylthiophen-2-yl)-2-phenylpyrimidine;4-(3-hexylthiophen-2-yl)-2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;hexakis(ruthenium(2+));[(E)-4,4,4-trifluoro-1-[2-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-6-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;hexaisothiocyanate

2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)pyrimidine;pentakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-(3-hexylthiophen-2-yl)-2-(4-methylbenzene-6-id-1-yl)pyrimidine;4-(3-hexylthiophen-2-yl)-2-phenylpyrimidine;4-(3-hexylthiophen-2-yl)-2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;hexakis(ruthenium(2+));[(E)-4,4,4-trifluoro-1-[2-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-6-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;hexaisothiocyanate (PubChem CID 158945199) has the molecular formula C280H229F20N37O36Ru6S12 and a molecular weight of 6059.32 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)pyrimidine;pentakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-(3-hexylthiophen-2-yl)-2-(4-methylbenzene-6-id-1-yl)pyrimidine;4-(3-hexylthiophen-2-yl)-2-phenylpyrimidine;4-(3-hexylthiophen-2-yl)-2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;hexakis(ruthenium(2+));[(E)-4,4,4-trifluoro-1-[2-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-6-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;hexaisothiocyanate.

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)pyrimidine;pentakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-(3-hexylthiophen-2-yl)-2-(4-methylbenzene-6-id-1-yl)pyrimidine;4-(3-hexylthiophen-2-yl)-2-phenylpyrimidine;4-(3-hexylthiophen-2-yl)-2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;hexakis(ruthenium(2+));[(E)-4,4,4-trifluoro-1-[2-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-6-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;hexaisothiocyanate
PubChem CID158945199
Molecular FormulaC280H229F20N37O36Ru6S12
Molecular Weight6059.32 g/mol
Exact Mass6059.78
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)pyrimidine;pentakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-(3-hexylthiophen-2-yl)-2-(4-methylbenzene-6-id-1-yl)pyrimidine;4-(3-hexylthiophen-2-yl)-2-phenylpyrimidine;4-(3-hexylthiophen-2-yl)-2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;hexakis(ruthenium(2+));[(E)-4,4,4-trifluoro-1-[2-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-6-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;hexaisothiocyanate
SMILESCCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.CCCCCCc1ccsc1-c1ccnc(-c2[c-]cc(C)cc2)n1.CCCCCCc1ccsc1-c1ccnc(-c2[c-]cc(F)cc2F)n1.CCCCCCc1ccsc1-c1ccnc(-c2[c-]ccc(C(F)(F)F)c2)n1.CCCCCCc1ccsc1-c1ccnc(-c2[c-]cccc2)n1.CCCCCCc1ccsc1-c1ccnc(-c2[c-]cccc2C(F)(F)F)n1.O=CO/C(=C/c1ccnc(-c2cc(/C=C(\CC(F)(F)F)OC=O)cc(-c3cc(/C=C(\CC(F)(F)F)OC=O)ccn3)n2)c1)CC(F)(F)F.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.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[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/C30H20F9N3O6.5C24H17N3O6.C21H21F3N3S.2C21H20F3N2S.C21H23N2S.C20H19F2N2S.C20H21N2S.6CNS.6Ru/c31-28(32,33)12-21(46-15-43)5-18-1-3-40-24(8-18)26-10-20(7-23(48-17-45)14-30(37,38)39)11-27(42-26)25-9-19(2-4-41-25)6-22(47-16-44)13-29(34,35)36;5*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)8-7-15-11-12-25-18(13-15)19-14-20(27-26-19)21(22,23)24;1-2-3-4-5-8-15-12-14-27-19(15)18-11-13-25-20(26-18)16-9-6-7-10-17(16)21(22,23)24;1-2-3-4-5-7-15-11-13-27-19(15)18-10-12-25-20(26-18)16-8-6-9-17(14-16)21(22,23)24;1-3-4-5-6-7-17-13-15-24-20(17)19-12-14-22-21(23-19)18-10-8-16(2)9-11-18;1-2-3-4-5-6-14-10-12-25-19(14)18-9-11-23-20(24-18)16-8-7-15(21)13-17(16)22;1-2-3-4-6-9-16-13-15-23-19(16)18-12-14-21-20(22-18)17-10-7-5-8-11-17;6*2-1-3;;;;;;/h1-11,15-17H,12-14H2;5*1-17H;7-14H,2-6H2,1H3;6-7,10-14H,2-5,8H2,1H3;6,9-14H,2-5,7H2,1H3;8-10,12-15H,3-7H2,1-2H3;7,9-13H,2-6H2,1H3;5,7-8,10,12-15H,2-4,6,9H2,1H3;;;;;;;;;;;;/q;;;;;;12*-1;6*+2/b21-5+,22-6+,23-7+;5*8-3+,9-4+,10-5+;8-7+;;;;;;;;;;;;;;;;;
InChIKeyYZOSUTRFLHYGJT-NDRGWSSTSA-N
XLogP67.80
TPSA1008.00 Ų
H-Bond Donors
H-Bond Acceptors78
Rotatable Bonds112
Heavy Atoms391
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5006059.32
LogP ≤ 567.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1078

Analyze 2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)pyrimidine;pentakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-(3-hexylthiophen-2-yl)-2-(4-methylbenzene-6-id-1-yl)pyrimidine;4-(3-hexylthiophen-2-yl)-2-phenylpyrimidine;4-(3-hexylthiophen-2-yl)-2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;hexakis(ruthenium(2+));[(E)-4,4,4-trifluoro-1-[2-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-6-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;hexaisothiocyanate with MolForge

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Related Compounds

[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;4-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 140687274
(E)-3-[2,6-di(pyrimidin-2-yl)-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 140687348
(Z)-3-[4-[2-[4-[4-[(Z)-2-cyanoethenyl]phenyl]-6-pyrimidin-2-yl-2-pyridinyl]-4-pyridinyl]phenyl]prop-2-enenitrile;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 140687490
[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 140687542
(Z)-3-[3-[2-[4-[3-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]-6-pyrimidin-2-yl-2-pyridinyl]-4-pyridinyl]phenyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 140687561
[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-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]pyrimidin-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687576
[2-[4-Formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-1,3,5-triazin-2-yl]-4-pyridinyl] formate;4-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 140780515
[2-[4-Formyloxy-6-[4-[5-(5-pentylsulfanylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;ruthenium(2+);isothiocyanate
CID 153435203
5-(4,5-Dimethylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-6-pyrimidin-4-yl-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
CID 153435215
[2-[4-Formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;isothiocyanate
CID 153435248
[2-[4-Formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;ruthenium(2+);isothiocyanate
CID 153435308
[(E)-2-[2,6-bis[4-[(E)-2-formyloxy-3-oxobut-1-enyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 153445574

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)pyrimidine;pentakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-(3-hexylthiophen-2-yl)-2-(4-methylbenzene-6-id-1-yl)pyrimidine;4-(3-hexylthiophen-2-yl)-2-phenylpyrimidine;4-(3-hexylthiophen-2-yl)-2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;hexakis(ruthenium(2+));[(E)-4,4,4-trifluoro-1-[2-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-6-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;hexaisothiocyanate?
The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)pyrimidine;pentakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-(3-hexylthiophen-2-yl)-2-(4-methylbenzene-6-id-1-yl)pyrimidine;4-(3-hexylthiophen-2-yl)-2-phenylpyrimidine;4-(3-hexylthiophen-2-yl)-2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;hexakis(ruthenium(2+));[(E)-4,4,4-trifluoro-1-[2-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-6-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;hexaisothiocyanate (CID 158945199) is 2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)pyrimidine;pentakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-(3-hexylthiophen-2-yl)-2-(4-methylbenzene-6-id-1-yl)pyrimidine;4-(3-hexylthiophen-2-yl)-2-phenylpyrimidine;4-(3-hexylthiophen-2-yl)-2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;hexakis(ruthenium(2+));[(E)-4,4,4-trifluoro-1-[2-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-6-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;hexaisothiocyanate.
What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)pyrimidine;pentakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-(3-hexylthiophen-2-yl)-2-(4-methylbenzene-6-id-1-yl)pyrimidine;4-(3-hexylthiophen-2-yl)-2-phenylpyrimidine;4-(3-hexylthiophen-2-yl)-2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;hexakis(ruthenium(2+));[(E)-4,4,4-trifluoro-1-[2-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-6-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;hexaisothiocyanate?
The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)pyrimidine;pentakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-(3-hexylthiophen-2-yl)-2-(4-methylbenzene-6-id-1-yl)pyrimidine;4-(3-hexylthiophen-2-yl)-2-phenylpyrimidine;4-(3-hexylthiophen-2-yl)-2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;hexakis(ruthenium(2+));[(E)-4,4,4-trifluoro-1-[2-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-6-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;hexaisothiocyanate is CCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.CCCCCCc1ccsc1-c1ccnc(-c2[c-]cc(C)cc2)n1.CCCCCCc1ccsc1-c1ccnc(-c2[c-]cc(F)cc2F)n1.CCCCCCc1ccsc1-c1ccnc(-c2[c-]ccc(C(F)(F)F)c2)n1.CCCCCCc1ccsc1-c1ccnc(-c2[c-]cccc2)n1.CCCCCCc1ccsc1-c1ccnc(-c2[c-]cccc2C(F)(F)F)n1.O=CO/C(=C/c1ccnc(-c2cc(/C=C(\CC(F)(F)F)OC=O)cc(-c3cc(/C=C(\CC(F)(F)F)OC=O)ccn3)n2)c1)CC(F)(F)F.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.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[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 2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)pyrimidine;pentakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-(3-hexylthiophen-2-yl)-2-(4-methylbenzene-6-id-1-yl)pyrimidine;4-(3-hexylthiophen-2-yl)-2-phenylpyrimidine;4-(3-hexylthiophen-2-yl)-2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;hexakis(ruthenium(2+));[(E)-4,4,4-trifluoro-1-[2-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-6-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;hexaisothiocyanate?
The InChIKey is YZOSUTRFLHYGJT-NDRGWSSTSA-N. The full InChI is InChI=1S/C30H20F9N3O6.5C24H17N3O6.C21H21F3N3S.2C21H20F3N2S.C21H23N2S.C20H19F2N2S.C20H21N2S.6CNS.6Ru/c31-28(32,33)12-21(46-15-43)5-18-1-3-40-24(8-18)26-10-20(7-23(48-17-45)14-30(37,38)39)11-27(42-26)25-9-19(2-4-41-25)6-22(47-16-44)13-29(34,35)36;5*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)8-7-15-11-12-25-18(13-15)19-14-20(27-26-19)21(22,23)24;1-2-3-4-5-8-15-12-14-27-19(15)18-11-13-25-20(26-18)16-9-6-7-10-17(16)21(22,23)24;1-2-3-4-5-7-15-11-13-27-19(15)18-10-12-25-20(26-18)16-8-6-9-17(14-16)21(22,23)24;1-3-4-5-6-7-17-13-15-24-20(17)19-12-14-22-21(23-19)18-10-8-16(2)9-11-18;1-2-3-4-5-6-14-10-12-25-19(14)18-9-11-23-20(24-18)16-8-7-15(21)13-17(16)22;1-2-3-4-6-9-16-13-15-23-19(16)18-12-14-21-20(22-18)17-10-7-5-8-11-17;6*2-1-3;;;;;;/h1-11,15-17H,12-14H2;5*1-17H;7-14H,2-6H2,1H3;6-7,10-14H,2-5,8H2,1H3;6,9-14H,2-5,7H2,1H3;8-10,12-15H,3-7H2,1-2H3;7,9-13H,2-6H2,1H3;5,7-8,10,12-15H,2-4,6,9H2,1H3;;;;;;;;;;;;/q;;;;;;12*-1;6*+2/b21-5+,22-6+,23-7+;5*8-3+,9-4+,10-5+;8-7+;;;;;;;;;;;;;;;;;.
What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)pyrimidine;pentakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-(3-hexylthiophen-2-yl)-2-(4-methylbenzene-6-id-1-yl)pyrimidine;4-(3-hexylthiophen-2-yl)-2-phenylpyrimidine;4-(3-hexylthiophen-2-yl)-2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;hexakis(ruthenium(2+));[(E)-4,4,4-trifluoro-1-[2-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-6-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;hexaisothiocyanate?
2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)pyrimidine;pentakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-(3-hexylthiophen-2-yl)-2-(4-methylbenzene-6-id-1-yl)pyrimidine;4-(3-hexylthiophen-2-yl)-2-phenylpyrimidine;4-(3-hexylthiophen-2-yl)-2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;hexakis(ruthenium(2+));[(E)-4,4,4-trifluoro-1-[2-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-6-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;hexaisothiocyanate has a molecular weight of 6059.32 g/mol, XLogP of 67.80, 112 rotatable bonds, 0 hydrogen bond donors, and 78 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorobenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)pyrimidine;pentakis([(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-(3-hexylthiophen-2-yl)-2-(4-methylbenzene-6-id-1-yl)pyrimidine;4-(3-hexylthiophen-2-yl)-2-phenylpyrimidine;4-(3-hexylthiophen-2-yl)-2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;hexakis(ruthenium(2+));[(E)-4,4,4-trifluoro-1-[2-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-6-[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;hexaisothiocyanate is sourced from PubChem (CID 158945199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).