(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

C185H135N11O15S11 — CID 161332635

About (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

(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 (PubChem CID 161332635) has the molecular formula C185H135N11O15S11 and a molecular weight of 3104.91 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 161332635
• Molecular Formula: C185H135N11O15S11
• Molecular Weight: 3104.91 g/mol
• Exact Mass: 3101.71
• IUPAC Name: (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
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cc5sc(/C=C(/C#N)C(=O)O)cc5s4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21.O=C(O)CN1C(=O)/C(=C\c2ccc(N(c3ccccc3)c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)cc2)SC1=S.[C-]#[N+]/C(=C\c1cc2sc(-c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2s1)C(=O)O.[C-]#[N+]/C(=C\c1cc2sc(-c3sc(-c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)c4c3OCCO4)cc2s1)C(=O)O.[C-]#[N+]/C(=C\c1ccc(-c2ccc(/C(=C/c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)[N+]#[C-])s2)s1)C(=O)O
• InChI: InChI=1S/C46H34N2O2S2.C38H28N2O3S2.C36H26N2O4S3.C35H25N3O4S2.C30H22N2O2S2/c1-45(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;1-21-4-10-24(11-5-21)38(25-12-6-22(2)7-13-25)26-14-8-23(9-15-26)34-32-33(42-17-16-41-32)35(45-34)31-20-30-29(44-31)19-27(43-30)18-28(37-3)36(39)40;1-36-30(32-19-20-34(44-32)33-18-17-29(43-33)22-31(37-2)35(39)40)21-23-5-7-24(8-6-23)38(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/h5-25H,1-4H3,(H,49,50);1-25H,26H2,(H,41,42);4-15,18-20H,16-17H2,1-2H3,(H,39,40);5-22H,3-4H3,(H,39,40);4-18H,1-2H3,(H,33,34)/b28-21-;35-25+;28-18-;30-21-,31-22-;26-16-
• InChIKey: VLPWFOYWLXRHCN-DRGXTZFISA-N
• XLogP: 51.08
• TPSA: 301.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 38
• Heavy Atoms: 222
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3104.91
LogP ≤ 5	51.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 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.O=C(O)CN1C(=O)/C(=C\c2ccc(N(c3ccccc3)c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)cc2)SC1=S.[C-]#[N+]/C(=C\c1cc2sc(-c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2s1)C(=O)O.[C-]#[N+]/C(=C\c1cc2sc(-c3sc(-c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)c4c3OCCO4)cc2s1)C(=O)O.[C-]#[N+]/C(=C\c1ccc(-c2ccc(/C(=C/c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)[N+]#[C-])s2)s1)C(=O)O.

What is the InChIKey of (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?

The InChIKey is VLPWFOYWLXRHCN-DRGXTZFISA-N. The full InChI is InChI=1S/C46H34N2O2S2.C38H28N2O3S2.C36H26N2O4S3.C35H25N3O4S2.C30H22N2O2S2/c1-45(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;1-21-4-10-24(11-5-21)38(25-12-6-22(2)7-13-25)26-14-8-23(9-15-26)34-32-33(42-17-16-41-32)35(45-34)31-20-30-29(44-31)19-27(43-30)18-28(37-3)36(39)40;1-36-30(32-19-20-34(44-32)33-18-17-29(43-33)22-31(37-2)35(39)40)21-23-5-7-24(8-6-23)38(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/h5-25H,1-4H3,(H,49,50);1-25H,26H2,(H,41,42);4-15,18-20H,16-17H2,1-2H3,(H,39,40);5-22H,3-4H3,(H,39,40);4-18H,1-2H3,(H,33,34)/b28-21-;35-25+;28-18-;30-21-,31-22-;26-16-.

What are the key properties of (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?

(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 has a molecular weight of 3104.91 g/mol, XLogP of 51.08, 38 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 161332635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).