4-O-[9-[4-[(E)-2-[4-[(Z)-2-cyano-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl] 1-O-methyl (Z)-but-2-enedioate;(Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]prop-2-enenitrile;4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorobenzene-6-id-1-yl)pyridine;bis(4-[(E)-2-[4-[4-(9-ethenoxynonoxy)phenyl]phenyl]ethenyl]-2-phenylpyridine);bis(9-[4-[5-[7-[4-[(E)-2-[2-(2-fluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]-9-methylcarbazol-2-yl]furan-2-yl]phenoxy]nonane-1-thiol);tetrakis(iridium);9-[4-[(E)-2-[4-[(Z)-2-isocyano-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl (Z)-5-hydroxy-4-oxopent-2-enoate;pent-2-ene-2,4-diol;bis(pyridine-2-carboxylic acid);2,2,6,6-tetramethylhept-3-ene-3,5-diol

C412H398F6Ir4N16O26S4-8 — CID 162277434

IUPAC4-O-[9-[4-[(E)-2-[4-[(Z)-2-cyano-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl] 1-O-methyl (Z)-but-2-enedioate;(Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]prop-2-enenitrile;4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorobenzene-6-id-1-yl)pyridine;bis(4-[(E)-2-[4-[4-(9-ethenoxynonoxy)phenyl]phenyl]ethenyl]-2-phenylpyridine);bis(9-[4-[5-[7-[4-[(E)-2-[2-(2-fluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]-9-methylcarbazol-2-yl]furan-2-yl]phenoxy]nonane-1-thiol);tetrakis(iridium);9-[4-[(E)-2-[4-[(Z)-2-isocyano-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl (Z)-5-hydroxy-4-oxopent-2-enoate;pent-2-ene-2,4-diol;bis(pyridine-2-carboxylic acid);2,2,6,6-tetramethylhept-3-ene-3,5-diol
SMILESC=CCCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(/C=C(\C#N)c6ccnc(-c7[c-]ccc(F)c7F)c6)cc5)ccc3-4)s2)cc1.C=COCCCCCCCCCOc1ccc(-c2ccc(/C=C/c3ccnc(-c4[c-]cccc4)c3)cc2)cc1.C=COCCCCCCCCCOc1ccc(-c2ccc(/C=C/c3ccnc(-c4[c-]cccc4)c3)cc2)cc1.CC(C)(C)C(O)=CC(O)C(C)(C)C.CC(O)=CC(C)O.COC(=O)/C=C\C(=O)OCCCCCCCCCc1ccc(/C=C/c2ccc(/C=C(\C#N)c3ccc(/C=C/c4ccnc(-c5[c-]cccc5)c4)cc3)cc2)cc1.Cn1c2cc(-c3ccc(/C=C/c4ccnc(-c5[c-]cccc5F)c4)cc3)ccc2c2ccc(-c3ccc(-c4ccc(OCCCCCCCCCS)cc4)o3)cc21.Cn1c2cc(-c3ccc(/C=C/c4ccnc(-c5[c-]cccc5F)c4)cc3)ccc2c2ccc(-c3ccc(-c4ccc(OCCCCCCCCCS)cc4)o3)cc21.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[C-]#[N+]/C(=C\c1ccc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccc(-c5ccc(OCCCCCCCCC=C)cc5)s4)ccc2-3)cc1)c1ccnc(-c2[c-]ccc(F)c2F)c1.[C-]#[N+]/C(=C\c1ccc(/C=C/c2ccc(CCCCCCCCCOC(=O)/C=C\C(=O)CO)cc2)cc1)c1ccc(/C=C/c2ccnc(-c3[c-]cccc3)c2)cc1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C55H47F2N2OS.2C51H46FN2O2S.2C50H47N2O4.2C36H38NO2.C11H22O2.2C6H5NO2.C5H10O2.4Ir/c1-5-6-7-8-9-10-11-12-32-60-43-24-20-39(21-25-43)52-28-29-53(61-52)42-23-27-45-44-26-22-40(34-47(44)55(2,3)48(45)35-42)38-18-16-37(17-19-38)33-50(58-4)41-30-31-59-51(36-41)46-14-13-15-49(56)54(46)57;1-4-5-6-7-8-9-10-11-31-60-44-23-19-39(20-24-44)52-27-28-53(61-52)42-22-26-46-45-25-21-40(33-48(45)55(2,3)49(46)34-42)38-17-15-37(16-18-38)32-43(36-58)41-29-30-59-51(35-41)47-13-12-14-50(56)54(47)57;2*1-54-48-34-40(38-17-15-36(16-18-38)13-14-37-29-30-53-47(33-37)45-11-7-8-12-46(45)52)21-25-43(48)44-26-22-41(35-49(44)54)51-28-27-50(56-51)39-19-23-42(24-20-39)55-31-9-5-3-2-4-6-10-32-57;1-55-49(53)31-32-50(54)56-35-11-6-4-2-3-5-8-12-39-15-17-40(18-16-39)19-20-41-21-24-43(25-22-41)36-47(38-51)45-29-27-42(28-30-45)23-26-44-33-34-52-48(37-44)46-13-9-7-10-14-46;1-51-48(46-29-27-42(28-30-46)23-26-44-33-34-52-49(37-44)45-13-9-7-10-14-45)36-43-24-21-41(22-25-43)20-19-40-17-15-39(16-18-40)12-8-5-3-2-4-6-11-35-56-50(55)32-31-47(54)38-53;2*1-2-38-27-11-6-4-3-5-7-12-28-39-35-23-21-33(22-24-35)32-19-17-30(18-20-32)15-16-31-25-26-37-36(29-31)34-13-9-8-10-14-34;1-10(2,3)8(12)7-9(13)11(4,5)6;2*8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;/h5,13,15-31,33-36H,1,6-12,32H2,2-3H3;4,12,14-30,32-35H,1,5-11,31H2,2-3H3;2*7-8,12-30,33-35,57H,2-6,9-10,31-32H2,1H3;7,9-10,13,15-34,36-37H,2-6,8,11-12,35H2,1H3;7,9-10,13,15-34,36-37,53H,2-6,8,11-12,35,38H2;2*2,8-10,13,15-26,29H,1,3-7,11-12,27-28H2;7-8,12-13H,1-6H3;2*1-4H,(H,8,9);3-4,6-7H,1-2H3;;;;/q8*-1;;;;;;;;/b50-33-;43-32+;2*14-13+;20-19+,26-23+,32-31-,47-36+;20-19+,26-23+,32-31-,48-36-;2*16-15+;;;;;;;;
InChIKeyISKYAWBPQWDKOO-YFWXOUPNSA-N
MW7000.93 g/mol
LogP107.05
Rot. Bonds139

About 4-O-[9-[4-[(E)-2-[4-[(Z)-2-cyano-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl] 1-O-methyl (Z)-but-2-enedioate;(Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]prop-2-enenitrile;4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorobenzene-6-id-1-yl)pyridine;bis(4-[(E)-2-[4-[4-(9-ethenoxynonoxy)phenyl]phenyl]ethenyl]-2-phenylpyridine);bis(9-[4-[5-[7-[4-[(E)-2-[2-(2-fluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]-9-methylcarbazol-2-yl]furan-2-yl]phenoxy]nonane-1-thiol);tetrakis(iridium);9-[4-[(E)-2-[4-[(Z)-2-isocyano-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl (Z)-5-hydroxy-4-oxopent-2-enoate;pent-2-ene-2,4-diol;bis(pyridine-2-carboxylic acid);2,2,6,6-tetramethylhept-3-ene-3,5-diol

4-O-[9-[4-[(E)-2-[4-[(Z)-2-cyano-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl] 1-O-methyl (Z)-but-2-enedioate;(Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]prop-2-enenitrile;4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorobenzene-6-id-1-yl)pyridine;bis(4-[(E)-2-[4-[4-(9-ethenoxynonoxy)phenyl]phenyl]ethenyl]-2-phenylpyridine);bis(9-[4-[5-[7-[4-[(E)-2-[2-(2-fluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]-9-methylcarbazol-2-yl]furan-2-yl]phenoxy]nonane-1-thiol);tetrakis(iridium);9-[4-[(E)-2-[4-[(Z)-2-isocyano-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl (Z)-5-hydroxy-4-oxopent-2-enoate;pent-2-ene-2,4-diol;bis(pyridine-2-carboxylic acid);2,2,6,6-tetramethylhept-3-ene-3,5-diol (PubChem CID 162277434) has the molecular formula C412H398F6Ir4N16O26S4-8 and a molecular weight of 7000.93 g/mol. Its IUPAC name is 4-O-[9-[4-[(E)-2-[4-[(Z)-2-cyano-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl] 1-O-methyl (Z)-but-2-enedioate;(Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]prop-2-enenitrile;4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorobenzene-6-id-1-yl)pyridine;bis(4-[(E)-2-[4-[4-(9-ethenoxynonoxy)phenyl]phenyl]ethenyl]-2-phenylpyridine);bis(9-[4-[5-[7-[4-[(E)-2-[2-(2-fluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]-9-methylcarbazol-2-yl]furan-2-yl]phenoxy]nonane-1-thiol);tetrakis(iridium);9-[4-[(E)-2-[4-[(Z)-2-isocyano-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl (Z)-5-hydroxy-4-oxopent-2-enoate;pent-2-ene-2,4-diol;bis(pyridine-2-carboxylic acid);2,2,6,6-tetramethylhept-3-ene-3,5-diol.

Molecular Properties

Compound Name4-O-[9-[4-[(E)-2-[4-[(Z)-2-cyano-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl] 1-O-methyl (Z)-but-2-enedioate;(Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]prop-2-enenitrile;4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorobenzene-6-id-1-yl)pyridine;bis(4-[(E)-2-[4-[4-(9-ethenoxynonoxy)phenyl]phenyl]ethenyl]-2-phenylpyridine);bis(9-[4-[5-[7-[4-[(E)-2-[2-(2-fluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]-9-methylcarbazol-2-yl]furan-2-yl]phenoxy]nonane-1-thiol);tetrakis(iridium);9-[4-[(E)-2-[4-[(Z)-2-isocyano-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl (Z)-5-hydroxy-4-oxopent-2-enoate;pent-2-ene-2,4-diol;bis(pyridine-2-carboxylic acid);2,2,6,6-tetramethylhept-3-ene-3,5-diol
PubChem CID162277434
Molecular FormulaC412H398F6Ir4N16O26S4-8
Molecular Weight7000.93 g/mol
Exact Mass6998.77
IUPAC Name4-O-[9-[4-[(E)-2-[4-[(Z)-2-cyano-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl] 1-O-methyl (Z)-but-2-enedioate;(Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]prop-2-enenitrile;4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorobenzene-6-id-1-yl)pyridine;bis(4-[(E)-2-[4-[4-(9-ethenoxynonoxy)phenyl]phenyl]ethenyl]-2-phenylpyridine);bis(9-[4-[5-[7-[4-[(E)-2-[2-(2-fluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]-9-methylcarbazol-2-yl]furan-2-yl]phenoxy]nonane-1-thiol);tetrakis(iridium);9-[4-[(E)-2-[4-[(Z)-2-isocyano-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl (Z)-5-hydroxy-4-oxopent-2-enoate;pent-2-ene-2,4-diol;bis(pyridine-2-carboxylic acid);2,2,6,6-tetramethylhept-3-ene-3,5-diol
SMILESC=CCCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(/C=C(\C#N)c6ccnc(-c7[c-]ccc(F)c7F)c6)cc5)ccc3-4)s2)cc1.C=COCCCCCCCCCOc1ccc(-c2ccc(/C=C/c3ccnc(-c4[c-]cccc4)c3)cc2)cc1.C=COCCCCCCCCCOc1ccc(-c2ccc(/C=C/c3ccnc(-c4[c-]cccc4)c3)cc2)cc1.CC(C)(C)C(O)=CC(O)C(C)(C)C.CC(O)=CC(C)O.COC(=O)/C=C\C(=O)OCCCCCCCCCc1ccc(/C=C/c2ccc(/C=C(\C#N)c3ccc(/C=C/c4ccnc(-c5[c-]cccc5)c4)cc3)cc2)cc1.Cn1c2cc(-c3ccc(/C=C/c4ccnc(-c5[c-]cccc5F)c4)cc3)ccc2c2ccc(-c3ccc(-c4ccc(OCCCCCCCCCS)cc4)o3)cc21.Cn1c2cc(-c3ccc(/C=C/c4ccnc(-c5[c-]cccc5F)c4)cc3)ccc2c2ccc(-c3ccc(-c4ccc(OCCCCCCCCCS)cc4)o3)cc21.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[C-]#[N+]/C(=C\c1ccc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccc(-c5ccc(OCCCCCCCCC=C)cc5)s4)ccc2-3)cc1)c1ccnc(-c2[c-]ccc(F)c2F)c1.[C-]#[N+]/C(=C\c1ccc(/C=C/c2ccc(CCCCCCCCCOC(=O)/C=C\C(=O)CO)cc2)cc1)c1ccc(/C=C/c2ccnc(-c3[c-]cccc3)c2)cc1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C55H47F2N2OS.2C51H46FN2O2S.2C50H47N2O4.2C36H38NO2.C11H22O2.2C6H5NO2.C5H10O2.4Ir/c1-5-6-7-8-9-10-11-12-32-60-43-24-20-39(21-25-43)52-28-29-53(61-52)42-23-27-45-44-26-22-40(34-47(44)55(2,3)48(45)35-42)38-18-16-37(17-19-38)33-50(58-4)41-30-31-59-51(36-41)46-14-13-15-49(56)54(46)57;1-4-5-6-7-8-9-10-11-31-60-44-23-19-39(20-24-44)52-27-28-53(61-52)42-22-26-46-45-25-21-40(33-48(45)55(2,3)49(46)34-42)38-17-15-37(16-18-38)32-43(36-58)41-29-30-59-51(35-41)47-13-12-14-50(56)54(47)57;2*1-54-48-34-40(38-17-15-36(16-18-38)13-14-37-29-30-53-47(33-37)45-11-7-8-12-46(45)52)21-25-43(48)44-26-22-41(35-49(44)54)51-28-27-50(56-51)39-19-23-42(24-20-39)55-31-9-5-3-2-4-6-10-32-57;1-55-49(53)31-32-50(54)56-35-11-6-4-2-3-5-8-12-39-15-17-40(18-16-39)19-20-41-21-24-43(25-22-41)36-47(38-51)45-29-27-42(28-30-45)23-26-44-33-34-52-48(37-44)46-13-9-7-10-14-46;1-51-48(46-29-27-42(28-30-46)23-26-44-33-34-52-49(37-44)45-13-9-7-10-14-45)36-43-24-21-41(22-25-43)20-19-40-17-15-39(16-18-40)12-8-5-3-2-4-6-11-35-56-50(55)32-31-47(54)38-53;2*1-2-38-27-11-6-4-3-5-7-12-28-39-35-23-21-33(22-24-35)32-19-17-30(18-20-32)15-16-31-25-26-37-36(29-31)34-13-9-8-10-14-34;1-10(2,3)8(12)7-9(13)11(4,5)6;2*8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;/h5,13,15-31,33-36H,1,6-12,32H2,2-3H3;4,12,14-30,32-35H,1,5-11,31H2,2-3H3;2*7-8,12-30,33-35,57H,2-6,9-10,31-32H2,1H3;7,9-10,13,15-34,36-37H,2-6,8,11-12,35H2,1H3;7,9-10,13,15-34,36-37,53H,2-6,8,11-12,35,38H2;2*2,8-10,13,15-26,29H,1,3-7,11-12,27-28H2;7-8,12-13H,1-6H3;2*1-4H,(H,8,9);3-4,6-7H,1-2H3;;;;/q8*-1;;;;;;;;/b50-33-;43-32+;2*14-13+;20-19+,26-23+,32-31-,47-36+;20-19+,26-23+,32-31-,48-36-;2*16-15+;;;;;;;;
InChIKeyISKYAWBPQWDKOO-YFWXOUPNSA-N
XLogP107.05
TPSA566.90 Ų
H-Bond Donors9
H-Bond Acceptors42
Rotatable Bonds139
Heavy Atoms468
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5007000.93
LogP ≤ 5107.05
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1042

Analyze 4-O-[9-[4-[(E)-2-[4-[(Z)-2-cyano-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl] 1-O-methyl (Z)-but-2-enedioate;(Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]prop-2-enenitrile;4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorobenzene-6-id-1-yl)pyridine;bis(4-[(E)-2-[4-[4-(9-ethenoxynonoxy)phenyl]phenyl]ethenyl]-2-phenylpyridine);bis(9-[4-[5-[7-[4-[(E)-2-[2-(2-fluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]-9-methylcarbazol-2-yl]furan-2-yl]phenoxy]nonane-1-thiol);tetrakis(iridium);9-[4-[(E)-2-[4-[(Z)-2-isocyano-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl (Z)-5-hydroxy-4-oxopent-2-enoate;pent-2-ene-2,4-diol;bis(pyridine-2-carboxylic acid);2,2,6,6-tetramethylhept-3-ene-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[9-[4-[(E)-2-[4-[(Z)-2-cyano-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl] 1-O-methyl (Z)-but-2-enedioate;(Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]prop-2-enenitrile;4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorobenzene-6-id-1-yl)pyridine;bis(4-[(E)-2-[4-[4-(9-ethenoxynonoxy)phenyl]phenyl]ethenyl]-2-phenylpyridine);bis(9-[4-[5-[7-[4-[(E)-2-[2-(2-fluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]-9-methylcarbazol-2-yl]furan-2-yl]phenoxy]nonane-1-thiol);tetrakis(iridium);9-[4-[(E)-2-[4-[(Z)-2-isocyano-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl (Z)-5-hydroxy-4-oxopent-2-enoate;pent-2-ene-2,4-diol;bis(pyridine-2-carboxylic acid);2,2,6,6-tetramethylhept-3-ene-3,5-diol?
The IUPAC name of 4-O-[9-[4-[(E)-2-[4-[(Z)-2-cyano-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl] 1-O-methyl (Z)-but-2-enedioate;(Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]prop-2-enenitrile;4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorobenzene-6-id-1-yl)pyridine;bis(4-[(E)-2-[4-[4-(9-ethenoxynonoxy)phenyl]phenyl]ethenyl]-2-phenylpyridine);bis(9-[4-[5-[7-[4-[(E)-2-[2-(2-fluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]-9-methylcarbazol-2-yl]furan-2-yl]phenoxy]nonane-1-thiol);tetrakis(iridium);9-[4-[(E)-2-[4-[(Z)-2-isocyano-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl (Z)-5-hydroxy-4-oxopent-2-enoate;pent-2-ene-2,4-diol;bis(pyridine-2-carboxylic acid);2,2,6,6-tetramethylhept-3-ene-3,5-diol (CID 162277434) is 4-O-[9-[4-[(E)-2-[4-[(Z)-2-cyano-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl] 1-O-methyl (Z)-but-2-enedioate;(Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]prop-2-enenitrile;4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorobenzene-6-id-1-yl)pyridine;bis(4-[(E)-2-[4-[4-(9-ethenoxynonoxy)phenyl]phenyl]ethenyl]-2-phenylpyridine);bis(9-[4-[5-[7-[4-[(E)-2-[2-(2-fluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]-9-methylcarbazol-2-yl]furan-2-yl]phenoxy]nonane-1-thiol);tetrakis(iridium);9-[4-[(E)-2-[4-[(Z)-2-isocyano-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl (Z)-5-hydroxy-4-oxopent-2-enoate;pent-2-ene-2,4-diol;bis(pyridine-2-carboxylic acid);2,2,6,6-tetramethylhept-3-ene-3,5-diol.
What is the SMILES notation for 4-O-[9-[4-[(E)-2-[4-[(Z)-2-cyano-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl] 1-O-methyl (Z)-but-2-enedioate;(Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]prop-2-enenitrile;4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorobenzene-6-id-1-yl)pyridine;bis(4-[(E)-2-[4-[4-(9-ethenoxynonoxy)phenyl]phenyl]ethenyl]-2-phenylpyridine);bis(9-[4-[5-[7-[4-[(E)-2-[2-(2-fluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]-9-methylcarbazol-2-yl]furan-2-yl]phenoxy]nonane-1-thiol);tetrakis(iridium);9-[4-[(E)-2-[4-[(Z)-2-isocyano-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl (Z)-5-hydroxy-4-oxopent-2-enoate;pent-2-ene-2,4-diol;bis(pyridine-2-carboxylic acid);2,2,6,6-tetramethylhept-3-ene-3,5-diol?
The canonical SMILES for 4-O-[9-[4-[(E)-2-[4-[(Z)-2-cyano-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl] 1-O-methyl (Z)-but-2-enedioate;(Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]prop-2-enenitrile;4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorobenzene-6-id-1-yl)pyridine;bis(4-[(E)-2-[4-[4-(9-ethenoxynonoxy)phenyl]phenyl]ethenyl]-2-phenylpyridine);bis(9-[4-[5-[7-[4-[(E)-2-[2-(2-fluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]-9-methylcarbazol-2-yl]furan-2-yl]phenoxy]nonane-1-thiol);tetrakis(iridium);9-[4-[(E)-2-[4-[(Z)-2-isocyano-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl (Z)-5-hydroxy-4-oxopent-2-enoate;pent-2-ene-2,4-diol;bis(pyridine-2-carboxylic acid);2,2,6,6-tetramethylhept-3-ene-3,5-diol is C=CCCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(/C=C(\C#N)c6ccnc(-c7[c-]ccc(F)c7F)c6)cc5)ccc3-4)s2)cc1.C=COCCCCCCCCCOc1ccc(-c2ccc(/C=C/c3ccnc(-c4[c-]cccc4)c3)cc2)cc1.C=COCCCCCCCCCOc1ccc(-c2ccc(/C=C/c3ccnc(-c4[c-]cccc4)c3)cc2)cc1.CC(C)(C)C(O)=CC(O)C(C)(C)C.CC(O)=CC(C)O.COC(=O)/C=C\C(=O)OCCCCCCCCCc1ccc(/C=C/c2ccc(/C=C(\C#N)c3ccc(/C=C/c4ccnc(-c5[c-]cccc5)c4)cc3)cc2)cc1.Cn1c2cc(-c3ccc(/C=C/c4ccnc(-c5[c-]cccc5F)c4)cc3)ccc2c2ccc(-c3ccc(-c4ccc(OCCCCCCCCCS)cc4)o3)cc21.Cn1c2cc(-c3ccc(/C=C/c4ccnc(-c5[c-]cccc5F)c4)cc3)ccc2c2ccc(-c3ccc(-c4ccc(OCCCCCCCCCS)cc4)o3)cc21.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[C-]#[N+]/C(=C\c1ccc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccc(-c5ccc(OCCCCCCCCC=C)cc5)s4)ccc2-3)cc1)c1ccnc(-c2[c-]ccc(F)c2F)c1.[C-]#[N+]/C(=C\c1ccc(/C=C/c2ccc(CCCCCCCCCOC(=O)/C=C\C(=O)CO)cc2)cc1)c1ccc(/C=C/c2ccnc(-c3[c-]cccc3)c2)cc1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 4-O-[9-[4-[(E)-2-[4-[(Z)-2-cyano-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl] 1-O-methyl (Z)-but-2-enedioate;(Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]prop-2-enenitrile;4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorobenzene-6-id-1-yl)pyridine;bis(4-[(E)-2-[4-[4-(9-ethenoxynonoxy)phenyl]phenyl]ethenyl]-2-phenylpyridine);bis(9-[4-[5-[7-[4-[(E)-2-[2-(2-fluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]-9-methylcarbazol-2-yl]furan-2-yl]phenoxy]nonane-1-thiol);tetrakis(iridium);9-[4-[(E)-2-[4-[(Z)-2-isocyano-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl (Z)-5-hydroxy-4-oxopent-2-enoate;pent-2-ene-2,4-diol;bis(pyridine-2-carboxylic acid);2,2,6,6-tetramethylhept-3-ene-3,5-diol?
The InChIKey is ISKYAWBPQWDKOO-YFWXOUPNSA-N. The full InChI is InChI=1S/2C55H47F2N2OS.2C51H46FN2O2S.2C50H47N2O4.2C36H38NO2.C11H22O2.2C6H5NO2.C5H10O2.4Ir/c1-5-6-7-8-9-10-11-12-32-60-43-24-20-39(21-25-43)52-28-29-53(61-52)42-23-27-45-44-26-22-40(34-47(44)55(2,3)48(45)35-42)38-18-16-37(17-19-38)33-50(58-4)41-30-31-59-51(36-41)46-14-13-15-49(56)54(46)57;1-4-5-6-7-8-9-10-11-31-60-44-23-19-39(20-24-44)52-27-28-53(61-52)42-22-26-46-45-25-21-40(33-48(45)55(2,3)49(46)34-42)38-17-15-37(16-18-38)32-43(36-58)41-29-30-59-51(35-41)47-13-12-14-50(56)54(47)57;2*1-54-48-34-40(38-17-15-36(16-18-38)13-14-37-29-30-53-47(33-37)45-11-7-8-12-46(45)52)21-25-43(48)44-26-22-41(35-49(44)54)51-28-27-50(56-51)39-19-23-42(24-20-39)55-31-9-5-3-2-4-6-10-32-57;1-55-49(53)31-32-50(54)56-35-11-6-4-2-3-5-8-12-39-15-17-40(18-16-39)19-20-41-21-24-43(25-22-41)36-47(38-51)45-29-27-42(28-30-45)23-26-44-33-34-52-48(37-44)46-13-9-7-10-14-46;1-51-48(46-29-27-42(28-30-46)23-26-44-33-34-52-49(37-44)45-13-9-7-10-14-45)36-43-24-21-41(22-25-43)20-19-40-17-15-39(16-18-40)12-8-5-3-2-4-6-11-35-56-50(55)32-31-47(54)38-53;2*1-2-38-27-11-6-4-3-5-7-12-28-39-35-23-21-33(22-24-35)32-19-17-30(18-20-32)15-16-31-25-26-37-36(29-31)34-13-9-8-10-14-34;1-10(2,3)8(12)7-9(13)11(4,5)6;2*8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;/h5,13,15-31,33-36H,1,6-12,32H2,2-3H3;4,12,14-30,32-35H,1,5-11,31H2,2-3H3;2*7-8,12-30,33-35,57H,2-6,9-10,31-32H2,1H3;7,9-10,13,15-34,36-37H,2-6,8,11-12,35H2,1H3;7,9-10,13,15-34,36-37,53H,2-6,8,11-12,35,38H2;2*2,8-10,13,15-26,29H,1,3-7,11-12,27-28H2;7-8,12-13H,1-6H3;2*1-4H,(H,8,9);3-4,6-7H,1-2H3;;;;/q8*-1;;;;;;;;/b50-33-;43-32+;2*14-13+;20-19+,26-23+,32-31-,47-36+;20-19+,26-23+,32-31-,48-36-;2*16-15+;;;;;;;;.
What are the key properties of 4-O-[9-[4-[(E)-2-[4-[(Z)-2-cyano-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl] 1-O-methyl (Z)-but-2-enedioate;(Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]prop-2-enenitrile;4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorobenzene-6-id-1-yl)pyridine;bis(4-[(E)-2-[4-[4-(9-ethenoxynonoxy)phenyl]phenyl]ethenyl]-2-phenylpyridine);bis(9-[4-[5-[7-[4-[(E)-2-[2-(2-fluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]-9-methylcarbazol-2-yl]furan-2-yl]phenoxy]nonane-1-thiol);tetrakis(iridium);9-[4-[(E)-2-[4-[(Z)-2-isocyano-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl (Z)-5-hydroxy-4-oxopent-2-enoate;pent-2-ene-2,4-diol;bis(pyridine-2-carboxylic acid);2,2,6,6-tetramethylhept-3-ene-3,5-diol?
4-O-[9-[4-[(E)-2-[4-[(Z)-2-cyano-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl] 1-O-methyl (Z)-but-2-enedioate;(Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]prop-2-enenitrile;4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorobenzene-6-id-1-yl)pyridine;bis(4-[(E)-2-[4-[4-(9-ethenoxynonoxy)phenyl]phenyl]ethenyl]-2-phenylpyridine);bis(9-[4-[5-[7-[4-[(E)-2-[2-(2-fluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]-9-methylcarbazol-2-yl]furan-2-yl]phenoxy]nonane-1-thiol);tetrakis(iridium);9-[4-[(E)-2-[4-[(Z)-2-isocyano-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl (Z)-5-hydroxy-4-oxopent-2-enoate;pent-2-ene-2,4-diol;bis(pyridine-2-carboxylic acid);2,2,6,6-tetramethylhept-3-ene-3,5-diol has a molecular weight of 7000.93 g/mol, XLogP of 107.05, 139 rotatable bonds, 9 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[9-[4-[(E)-2-[4-[(Z)-2-cyano-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl] 1-O-methyl (Z)-but-2-enedioate;(Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]prop-2-enenitrile;4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorobenzene-6-id-1-yl)pyridine;bis(4-[(E)-2-[4-[4-(9-ethenoxynonoxy)phenyl]phenyl]ethenyl]-2-phenylpyridine);bis(9-[4-[5-[7-[4-[(E)-2-[2-(2-fluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]-9-methylcarbazol-2-yl]furan-2-yl]phenoxy]nonane-1-thiol);tetrakis(iridium);9-[4-[(E)-2-[4-[(Z)-2-isocyano-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl (Z)-5-hydroxy-4-oxopent-2-enoate;pent-2-ene-2,4-diol;bis(pyridine-2-carboxylic acid);2,2,6,6-tetramethylhept-3-ene-3,5-diol is sourced from PubChem (CID 162277434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).