(E)-3-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid

C160H146N6O12S7 — CID 158034721

About (E)-3-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid

(E)-3-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid (PubChem CID 158034721) has the molecular formula C160H146N6O12S7 and a molecular weight of 2569.43 g/mol. Its IUPAC name is (E)-3-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
• PubChem CID: 158034721
• Molecular Formula: C160H146N6O12S7
• Molecular Weight: 2569.43 g/mol
• Exact Mass: 2566.90
• IUPAC Name: (E)-3-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
• SMILES: CCCCCCc1cc(/C=C(\C#N)C(=O)O)sc1-c1cc(CCCCCC)c(-c2sc(-c3ccc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3)c3c2OCCO3)s1.CCCCCCc1cc(/C=C(\C#N)C(=O)O)sc1-c1sc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2c1OCCO2.CCCCCCc1cc(/C=C(\C#N)C(=O)O)sc1-c1sc(-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc2)c2c1OCCO2
• InChI: InChI=1S/C66H64N2O4S3.C56H50N2O4S2.C38H32N2O4S2/c1-7-9-11-13-19-42-35-48(36-44(40-67)64(69)70)73-60(42)57-37-43(20-14-12-10-8-2)62(74-57)63-59-58(71-33-34-72-59)61(75-63)41-25-27-45(28-26-41)68(46-29-31-51-49-21-15-17-23-53(49)65(3,4)55(51)38-46)47-30-32-52-50-22-16-18-24-54(50)66(5,6)56(52)39-47;1-6-7-8-9-14-35-29-40(30-36(33-57)54(59)60)63-52(35)53-50-49(61-27-28-62-50)51(64-53)34-19-21-37(22-20-34)58(38-23-25-43-41-15-10-12-17-45(41)55(2,3)47(43)31-38)39-24-26-44-42-16-11-13-18-46(42)56(4,5)48(44)32-39;1-2-3-4-5-10-25-21-28(22-26(23-39)38(41)42)45-36(25)37-34-33(43-19-20-44-34)35(46-37)24-15-17-27(18-16-24)40-31-13-8-6-11-29(31)30-12-7-9-14-32(30)40/h15-18,21-32,35-39H,7-14,19-20,33-34H2,1-6H3,(H,69,70);10-13,15-26,29-32H,6-9,14,27-28H2,1-5H3,(H,59,60);6-9,11-18,21-22H,2-5,10,19-20H2,1H3,(H,41,42)/b44-36+;36-30+;26-22+
• InChIKey: FHPMPOXVPPYBIT-CCXAFIDCSA-N
• XLogP: 44.20
• TPSA: 250.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 40
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2569.43
LogP ≤ 5	44.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid?

The IUPAC name of (E)-3-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid (CID 158034721) is (E)-3-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid.

What is the SMILES notation for (E)-3-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid?

The canonical SMILES for (E)-3-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid is CCCCCCc1cc(/C=C(\C#N)C(=O)O)sc1-c1cc(CCCCCC)c(-c2sc(-c3ccc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3)c3c2OCCO3)s1.CCCCCCc1cc(/C=C(\C#N)C(=O)O)sc1-c1sc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2c1OCCO2.CCCCCCc1cc(/C=C(\C#N)C(=O)O)sc1-c1sc(-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc2)c2c1OCCO2.

What is the InChIKey of (E)-3-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid?

The InChIKey is FHPMPOXVPPYBIT-CCXAFIDCSA-N. The full InChI is InChI=1S/C66H64N2O4S3.C56H50N2O4S2.C38H32N2O4S2/c1-7-9-11-13-19-42-35-48(36-44(40-67)64(69)70)73-60(42)57-37-43(20-14-12-10-8-2)62(74-57)63-59-58(71-33-34-72-59)61(75-63)41-25-27-45(28-26-41)68(46-29-31-51-49-21-15-17-23-53(49)65(3,4)55(51)38-46)47-30-32-52-50-22-16-18-24-54(50)66(5,6)56(52)39-47;1-6-7-8-9-14-35-29-40(30-36(33-57)54(59)60)63-52(35)53-50-49(61-27-28-62-50)51(64-53)34-19-21-37(22-20-34)58(38-23-25-43-41-15-10-12-17-45(41)55(2,3)47(43)31-38)39-24-26-44-42-16-11-13-18-46(42)56(4,5)48(44)32-39;1-2-3-4-5-10-25-21-28(22-26(23-39)38(41)42)45-36(25)37-34-33(43-19-20-44-34)35(46-37)24-15-17-27(18-16-24)40-31-13-8-6-11-29(31)30-12-7-9-14-32(30)40/h15-18,21-32,35-39H,7-14,19-20,33-34H2,1-6H3,(H,69,70);10-13,15-26,29-32H,6-9,14,27-28H2,1-5H3,(H,59,60);6-9,11-18,21-22H,2-5,10,19-20H2,1H3,(H,41,42)/b44-36+;36-30+;26-22+.

What are the key properties of (E)-3-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid?

(E)-3-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 2569.43 g/mol, XLogP of 44.20, 40 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 158034721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).