(Z)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid;(Z)-3-[5-[5-[2-[4-[bis(4-methoxyphenyl)methyl]phenyl]-1-isocyanoethyl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;2-[5-[5-[diethoxy(methoxy)silyl]thiophen-2-yl]thiophen-2-yl]-N,N-bis(9,9-dimethylfluoren-2-yl)-2,3-dihydro-1-benzothiophen-6-amine;2-[(5E)-5-[[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;(Z)-2-isocyano-3-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid

C295H271N11O22S11Si — CID 159715480

IUPAC(Z)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid;(Z)-3-[5-[5-[2-[4-[bis(4-methoxyphenyl)methyl]phenyl]-1-isocyanoethyl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;2-[5-[5-[diethoxy(methoxy)silyl]thiophen-2-yl]thiophen-2-yl]-N,N-bis(9,9-dimethylfluoren-2-yl)-2,3-dihydro-1-benzothiophen-6-amine;2-[(5E)-5-[[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;(Z)-2-isocyano-3-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cc5sc(/C=C(/C#N)C(=O)O)cc5s4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21.CCO[Si](OC)(OCC)c1ccc(-c2ccc(C3Cc4ccc(N(c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc4S3)s2)s1.O=C(O)CN1C(=O)/C(=C\c2ccc(N(c3ccccc3)c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)cc2)SC1=S.[C-]#[N+]/C(=C\c1cc(OCCC(C)C)c(/C=C/c2cc(OCCC(C)C)c(/C=C/c3cc(OCCC(C)C)c(/C=C/c4ccc(N(c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc4)cc3OCCC(C)C)cc2OCCC(C)C)cc1OCCC(C)C)C(=O)O.[C-]#[N+]/C(=C\c1cc2sc(-c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2s1)C(=O)O.[C-]#[N+]/C(=C\c1ccc(-c2ccc(C(Cc3ccc(C(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)[N+]#[C-])s2)s1)C(=O)O
InChIInChI=1S/C94H110N2O8.C51H49NO3S3Si.C46H34N2O2S2.C38H28N2O3S2.C36H28N2O4S2.C30H22N2O2S2/c1-61(2)40-46-99-86-54-69(30-31-70-55-89(102-49-43-64(7)8)71(56-88(70)101-48-42-63(5)6)32-33-72-57-91(104-51-45-66(11)12)73(52-85(95-17)92(97)98)58-90(72)103-50-44-65(9)10)87(100-47-41-62(3)4)53-68(86)29-26-67-27-34-74(35-28-67)96(75-36-38-79-77-22-18-20-24-81(77)93(13,14)83(79)59-75)76-37-39-80-78-23-19-21-25-82(78)94(15,16)84(80)60-76;1-8-54-59(53-7,55-9-2)49-27-26-45(58-49)44-24-25-46(56-44)48-28-32-18-19-35(31-47(32)57-48)52(33-20-22-38-36-14-10-12-16-40(36)50(3,4)42(38)29-33)34-21-23-39-37-15-11-13-17-41(37)51(5,6)43(39)30-34;1-45(2)37-11-7-5-9-33(37)35-19-17-30(22-39(35)45)48(31-18-20-36-34-10-6-8-12-38(34)46(3,4)40(36)23-31)29-15-13-27(14-16-29)41-25-43-42(52-41)24-32(51-43)21-28(26-47)44(49)50;41-36(42)26-39-37(43)35(45-38(39)44)25-28-18-22-33(23-19-28)40(31-14-8-3-9-15-31)32-20-16-27(17-21-32)24-34(29-10-4-1-5-11-29)30-12-6-2-7-13-30;1-37-30(32-19-20-34(44-32)33-18-17-29(43-33)22-31(38-2)36(39)40)21-23-5-7-24(8-6-23)35(25-9-13-27(41-3)14-10-25)26-11-15-28(42-4)16-12-26;1-19-4-10-22(11-5-19)32(23-12-6-20(2)7-13-23)24-14-8-21(9-15-24)27-18-29-28(36-27)17-25(35-29)16-26(31-3)30(33)34/h18-39,52-66H,40-51H2,1-16H3,(H,97,98);10-27,29-31,48H,8-9,28H2,1-7H3;5-25H,1-4H3,(H,49,50);1-25H,26H2,(H,41,42);5-20,22,30,35H,21H2,3-4H3,(H,39,40);4-18H,1-2H3,(H,33,34)/b29-26+,31-30+,33-32+,85-52-;;28-21-;35-25+;31-22-;26-16-
InChIKeyMZJJMHVVNVMADN-URZMSASTSA-N
MW4703.29 g/mol
LogP79.01
Rot. Bonds78

About (Z)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid;(Z)-3-[5-[5-[2-[4-[bis(4-methoxyphenyl)methyl]phenyl]-1-isocyanoethyl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;2-[5-[5-[diethoxy(methoxy)silyl]thiophen-2-yl]thiophen-2-yl]-N,N-bis(9,9-dimethylfluoren-2-yl)-2,3-dihydro-1-benzothiophen-6-amine;2-[(5E)-5-[[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;(Z)-2-isocyano-3-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid

(Z)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid;(Z)-3-[5-[5-[2-[4-[bis(4-methoxyphenyl)methyl]phenyl]-1-isocyanoethyl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;2-[5-[5-[diethoxy(methoxy)silyl]thiophen-2-yl]thiophen-2-yl]-N,N-bis(9,9-dimethylfluoren-2-yl)-2,3-dihydro-1-benzothiophen-6-amine;2-[(5E)-5-[[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;(Z)-2-isocyano-3-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid (PubChem CID 159715480) has the molecular formula C295H271N11O22S11Si and a molecular weight of 4703.29 g/mol. Its IUPAC name is (Z)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid;(Z)-3-[5-[5-[2-[4-[bis(4-methoxyphenyl)methyl]phenyl]-1-isocyanoethyl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;2-[5-[5-[diethoxy(methoxy)silyl]thiophen-2-yl]thiophen-2-yl]-N,N-bis(9,9-dimethylfluoren-2-yl)-2,3-dihydro-1-benzothiophen-6-amine;2-[(5E)-5-[[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;(Z)-2-isocyano-3-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid;(Z)-3-[5-[5-[2-[4-[bis(4-methoxyphenyl)methyl]phenyl]-1-isocyanoethyl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;2-[5-[5-[diethoxy(methoxy)silyl]thiophen-2-yl]thiophen-2-yl]-N,N-bis(9,9-dimethylfluoren-2-yl)-2,3-dihydro-1-benzothiophen-6-amine;2-[(5E)-5-[[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;(Z)-2-isocyano-3-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid
PubChem CID159715480
Molecular FormulaC295H271N11O22S11Si
Molecular Weight4703.29 g/mol
Exact Mass4698.71
IUPAC Name(Z)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid;(Z)-3-[5-[5-[2-[4-[bis(4-methoxyphenyl)methyl]phenyl]-1-isocyanoethyl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;2-[5-[5-[diethoxy(methoxy)silyl]thiophen-2-yl]thiophen-2-yl]-N,N-bis(9,9-dimethylfluoren-2-yl)-2,3-dihydro-1-benzothiophen-6-amine;2-[(5E)-5-[[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;(Z)-2-isocyano-3-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cc5sc(/C=C(/C#N)C(=O)O)cc5s4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21.CCO[Si](OC)(OCC)c1ccc(-c2ccc(C3Cc4ccc(N(c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc4S3)s2)s1.O=C(O)CN1C(=O)/C(=C\c2ccc(N(c3ccccc3)c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)cc2)SC1=S.[C-]#[N+]/C(=C\c1cc(OCCC(C)C)c(/C=C/c2cc(OCCC(C)C)c(/C=C/c3cc(OCCC(C)C)c(/C=C/c4ccc(N(c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc4)cc3OCCC(C)C)cc2OCCC(C)C)cc1OCCC(C)C)C(=O)O.[C-]#[N+]/C(=C\c1cc2sc(-c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2s1)C(=O)O.[C-]#[N+]/C(=C\c1ccc(-c2ccc(C(Cc3ccc(C(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)[N+]#[C-])s2)s1)C(=O)O
InChIInChI=1S/C94H110N2O8.C51H49NO3S3Si.C46H34N2O2S2.C38H28N2O3S2.C36H28N2O4S2.C30H22N2O2S2/c1-61(2)40-46-99-86-54-69(30-31-70-55-89(102-49-43-64(7)8)71(56-88(70)101-48-42-63(5)6)32-33-72-57-91(104-51-45-66(11)12)73(52-85(95-17)92(97)98)58-90(72)103-50-44-65(9)10)87(100-47-41-62(3)4)53-68(86)29-26-67-27-34-74(35-28-67)96(75-36-38-79-77-22-18-20-24-81(77)93(13,14)83(79)59-75)76-37-39-80-78-23-19-21-25-82(78)94(15,16)84(80)60-76;1-8-54-59(53-7,55-9-2)49-27-26-45(58-49)44-24-25-46(56-44)48-28-32-18-19-35(31-47(32)57-48)52(33-20-22-38-36-14-10-12-16-40(36)50(3,4)42(38)29-33)34-21-23-39-37-15-11-13-17-41(37)51(5,6)43(39)30-34;1-45(2)37-11-7-5-9-33(37)35-19-17-30(22-39(35)45)48(31-18-20-36-34-10-6-8-12-38(34)46(3,4)40(36)23-31)29-15-13-27(14-16-29)41-25-43-42(52-41)24-32(51-43)21-28(26-47)44(49)50;41-36(42)26-39-37(43)35(45-38(39)44)25-28-18-22-33(23-19-28)40(31-14-8-3-9-15-31)32-20-16-27(17-21-32)24-34(29-10-4-1-5-11-29)30-12-6-2-7-13-30;1-37-30(32-19-20-34(44-32)33-18-17-29(43-33)22-31(38-2)36(39)40)21-23-5-7-24(8-6-23)35(25-9-13-27(41-3)14-10-25)26-11-15-28(42-4)16-12-26;1-19-4-10-22(11-5-19)32(23-12-6-20(2)7-13-23)24-14-8-21(9-15-24)27-18-29-28(36-27)17-25(35-29)16-26(31-3)30(33)34/h18-39,52-66H,40-51H2,1-16H3,(H,97,98);10-27,29-31,48H,8-9,28H2,1-7H3;5-25H,1-4H3,(H,49,50);1-25H,26H2,(H,41,42);5-20,22,30,35H,21H2,3-4H3,(H,39,40);4-18H,1-2H3,(H,33,34)/b29-26+,31-30+,33-32+,85-52-;;28-21-;35-25+;31-22-;26-16-
InChIKeyMZJJMHVVNVMADN-URZMSASTSA-N
XLogP79.01
TPSA365.77 Ų
H-Bond Donors5
H-Bond Acceptors34
Rotatable Bonds78
Heavy Atoms340
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004703.29
LogP ≤ 579.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1034

Analyze (Z)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid;(Z)-3-[5-[5-[2-[4-[bis(4-methoxyphenyl)methyl]phenyl]-1-isocyanoethyl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;2-[5-[5-[diethoxy(methoxy)silyl]thiophen-2-yl]thiophen-2-yl]-N,N-bis(9,9-dimethylfluoren-2-yl)-2,3-dihydro-1-benzothiophen-6-amine;2-[(5E)-5-[[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;(Z)-2-isocyano-3-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid with MolForge

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Related Compounds

(Z)-3-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid;2-[(5E)-5-[[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;(Z)-2-isocyano-3-[5-[5-[(Z)-1-isocyano-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid;(Z)-2-isocyano-3-[5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid;(Z)-2-isocyano-3-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid
CID 161332635
(Z)-3-[5-[2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 177431954
3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 77386317
2-[(5E)-5-[[4-[[(E)-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]methylideneamino]-propylamino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 90065689
(E)-3-[5-[4-[4-[(E)-2-[4-[(E)-2-[4-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 56652134
(E)-3-[4-[4-[(Z)-2-carboxy-2-isocyanoethenyl]-N-[4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]phenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 153315232
2-[5-[[5-[5-[4-(N-[4-[5-[5-[[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]thiophen-2-yl]phenyl]-4-methylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 72556011
3-[5-[5-[4-[bis(9,9-ditert-butylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 76609697
(E)-3-[5-[4-(N-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]thieno[3,2-b]thiophen-5-yl]phenyl]anilino)phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 118286538
2-[(5E)-5-[[6-(4-methoxy-N-(4-methoxyphenyl)anilino)naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 163891595
(Z)-3-[7,7-dimethyl-10-[4-(N-(4-methylphenyl)anilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid
CID 159600266
2-[5-[[4-(N-[4-[(6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)methyl]phenyl]anilino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 72555367

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid;(Z)-3-[5-[5-[2-[4-[bis(4-methoxyphenyl)methyl]phenyl]-1-isocyanoethyl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;2-[5-[5-[diethoxy(methoxy)silyl]thiophen-2-yl]thiophen-2-yl]-N,N-bis(9,9-dimethylfluoren-2-yl)-2,3-dihydro-1-benzothiophen-6-amine;2-[(5E)-5-[[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;(Z)-2-isocyano-3-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid;(Z)-3-[5-[5-[2-[4-[bis(4-methoxyphenyl)methyl]phenyl]-1-isocyanoethyl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;2-[5-[5-[diethoxy(methoxy)silyl]thiophen-2-yl]thiophen-2-yl]-N,N-bis(9,9-dimethylfluoren-2-yl)-2,3-dihydro-1-benzothiophen-6-amine;2-[(5E)-5-[[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;(Z)-2-isocyano-3-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid (CID 159715480) is (Z)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid;(Z)-3-[5-[5-[2-[4-[bis(4-methoxyphenyl)methyl]phenyl]-1-isocyanoethyl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;2-[5-[5-[diethoxy(methoxy)silyl]thiophen-2-yl]thiophen-2-yl]-N,N-bis(9,9-dimethylfluoren-2-yl)-2,3-dihydro-1-benzothiophen-6-amine;2-[(5E)-5-[[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;(Z)-2-isocyano-3-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid;(Z)-3-[5-[5-[2-[4-[bis(4-methoxyphenyl)methyl]phenyl]-1-isocyanoethyl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;2-[5-[5-[diethoxy(methoxy)silyl]thiophen-2-yl]thiophen-2-yl]-N,N-bis(9,9-dimethylfluoren-2-yl)-2,3-dihydro-1-benzothiophen-6-amine;2-[(5E)-5-[[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;(Z)-2-isocyano-3-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid;(Z)-3-[5-[5-[2-[4-[bis(4-methoxyphenyl)methyl]phenyl]-1-isocyanoethyl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;2-[5-[5-[diethoxy(methoxy)silyl]thiophen-2-yl]thiophen-2-yl]-N,N-bis(9,9-dimethylfluoren-2-yl)-2,3-dihydro-1-benzothiophen-6-amine;2-[(5E)-5-[[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;(Z)-2-isocyano-3-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cc5sc(/C=C(/C#N)C(=O)O)cc5s4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21.CCO[Si](OC)(OCC)c1ccc(-c2ccc(C3Cc4ccc(N(c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc4S3)s2)s1.O=C(O)CN1C(=O)/C(=C\c2ccc(N(c3ccccc3)c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)cc2)SC1=S.[C-]#[N+]/C(=C\c1cc(OCCC(C)C)c(/C=C/c2cc(OCCC(C)C)c(/C=C/c3cc(OCCC(C)C)c(/C=C/c4ccc(N(c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc4)cc3OCCC(C)C)cc2OCCC(C)C)cc1OCCC(C)C)C(=O)O.[C-]#[N+]/C(=C\c1cc2sc(-c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2s1)C(=O)O.[C-]#[N+]/C(=C\c1ccc(-c2ccc(C(Cc3ccc(C(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)[N+]#[C-])s2)s1)C(=O)O.
What is the InChIKey of (Z)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid;(Z)-3-[5-[5-[2-[4-[bis(4-methoxyphenyl)methyl]phenyl]-1-isocyanoethyl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;2-[5-[5-[diethoxy(methoxy)silyl]thiophen-2-yl]thiophen-2-yl]-N,N-bis(9,9-dimethylfluoren-2-yl)-2,3-dihydro-1-benzothiophen-6-amine;2-[(5E)-5-[[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;(Z)-2-isocyano-3-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is MZJJMHVVNVMADN-URZMSASTSA-N. The full InChI is InChI=1S/C94H110N2O8.C51H49NO3S3Si.C46H34N2O2S2.C38H28N2O3S2.C36H28N2O4S2.C30H22N2O2S2/c1-61(2)40-46-99-86-54-69(30-31-70-55-89(102-49-43-64(7)8)71(56-88(70)101-48-42-63(5)6)32-33-72-57-91(104-51-45-66(11)12)73(52-85(95-17)92(97)98)58-90(72)103-50-44-65(9)10)87(100-47-41-62(3)4)53-68(86)29-26-67-27-34-74(35-28-67)96(75-36-38-79-77-22-18-20-24-81(77)93(13,14)83(79)59-75)76-37-39-80-78-23-19-21-25-82(78)94(15,16)84(80)60-76;1-8-54-59(53-7,55-9-2)49-27-26-45(58-49)44-24-25-46(56-44)48-28-32-18-19-35(31-47(32)57-48)52(33-20-22-38-36-14-10-12-16-40(36)50(3,4)42(38)29-33)34-21-23-39-37-15-11-13-17-41(37)51(5,6)43(39)30-34;1-45(2)37-11-7-5-9-33(37)35-19-17-30(22-39(35)45)48(31-18-20-36-34-10-6-8-12-38(34)46(3,4)40(36)23-31)29-15-13-27(14-16-29)41-25-43-42(52-41)24-32(51-43)21-28(26-47)44(49)50;41-36(42)26-39-37(43)35(45-38(39)44)25-28-18-22-33(23-19-28)40(31-14-8-3-9-15-31)32-20-16-27(17-21-32)24-34(29-10-4-1-5-11-29)30-12-6-2-7-13-30;1-37-30(32-19-20-34(44-32)33-18-17-29(43-33)22-31(38-2)36(39)40)21-23-5-7-24(8-6-23)35(25-9-13-27(41-3)14-10-25)26-11-15-28(42-4)16-12-26;1-19-4-10-22(11-5-19)32(23-12-6-20(2)7-13-23)24-14-8-21(9-15-24)27-18-29-28(36-27)17-25(35-29)16-26(31-3)30(33)34/h18-39,52-66H,40-51H2,1-16H3,(H,97,98);10-27,29-31,48H,8-9,28H2,1-7H3;5-25H,1-4H3,(H,49,50);1-25H,26H2,(H,41,42);5-20,22,30,35H,21H2,3-4H3,(H,39,40);4-18H,1-2H3,(H,33,34)/b29-26+,31-30+,33-32+,85-52-;;28-21-;35-25+;31-22-;26-16-.
What are the key properties of (Z)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid;(Z)-3-[5-[5-[2-[4-[bis(4-methoxyphenyl)methyl]phenyl]-1-isocyanoethyl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;2-[5-[5-[diethoxy(methoxy)silyl]thiophen-2-yl]thiophen-2-yl]-N,N-bis(9,9-dimethylfluoren-2-yl)-2,3-dihydro-1-benzothiophen-6-amine;2-[(5E)-5-[[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;(Z)-2-isocyano-3-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid?
(Z)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid;(Z)-3-[5-[5-[2-[4-[bis(4-methoxyphenyl)methyl]phenyl]-1-isocyanoethyl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;2-[5-[5-[diethoxy(methoxy)silyl]thiophen-2-yl]thiophen-2-yl]-N,N-bis(9,9-dimethylfluoren-2-yl)-2,3-dihydro-1-benzothiophen-6-amine;2-[(5E)-5-[[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;(Z)-2-isocyano-3-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 4703.29 g/mol, XLogP of 79.01, 78 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid;(Z)-3-[5-[5-[2-[4-[bis(4-methoxyphenyl)methyl]phenyl]-1-isocyanoethyl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;2-[5-[5-[diethoxy(methoxy)silyl]thiophen-2-yl]thiophen-2-yl]-N,N-bis(9,9-dimethylfluoren-2-yl)-2,3-dihydro-1-benzothiophen-6-amine;2-[(5E)-5-[[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;(Z)-2-isocyano-3-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 159715480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).