(Z)-3-[5-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid;[(Z)-2-[10-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-cyanoethenyl] formate

C118H82N4O10S10 — CID 162147471

About (Z)-3-[5-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid;[(Z)-2-[10-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-cyanoethenyl] formate

(Z)-3-[5-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid;[(Z)-2-[10-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-cyanoethenyl] formate (PubChem CID 162147471) has the molecular formula C118H82N4O10S10 and a molecular weight of 2036.64 g/mol. Its IUPAC name is (Z)-3-[5-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid;[(Z)-2-[10-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-cyanoethenyl] formate.

Molecular Properties

• Compound Name: (Z)-3-[5-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid;[(Z)-2-[10-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-cyanoethenyl] formate
• PubChem CID: 162147471
• Molecular Formula: C118H82N4O10S10
• Molecular Weight: 2036.64 g/mol
• Exact Mass: 2034.32
• IUPAC Name: (Z)-3-[5-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid;[(Z)-2-[10-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-cyanoethenyl] formate
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4sc(-c5cc6sc(-c7cc8sc9cc(/C=C(/C#N)OC=O)sc9c8s7)cc6s5)c5c4OCCO5)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21.CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4sc(-c5cc6sc(-c7sc(/C=C(/C#N)C(=O)O)c8c7OCCO8)cc6s5)c5c4OCCO5)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21
• InChI: InChI=1S/C60H40N2O4S6.C58H42N2O6S4/c1-59(2)42-11-7-5-9-38(42)40-19-17-34(23-44(40)59)62(35-18-20-41-39-10-6-8-12-43(39)60(3,4)45(41)24-35)33-15-13-32(14-16-33)55-53-54(65-22-21-64-53)56(72-55)51-28-48-46(69-51)27-47(68-48)49-29-52-58(71-49)57-50(70-52)26-37(67-57)25-36(30-61)66-31-63;1-57(2)40-11-7-5-9-36(40)38-19-17-34(26-42(38)57)60(35-18-20-39-37-10-6-8-12-41(37)58(3,4)43(39)27-35)33-15-13-31(14-16-33)53-51-52(66-24-23-65-51)55(70-53)48-29-45-44(68-48)28-47(67-45)54-50-49(63-21-22-64-50)46(69-54)25-32(30-59)56(61)62/h5-20,23-29,31H,21-22H2,1-4H3;5-20,25-29H,21-24H2,1-4H3,(H,61,62)/b36-25-;32-25-
• InChIKey: ZKTIEEVFKNYWMH-GVDRTERJSA-N
• XLogP: 34.11
• TPSA: 173.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2036.64
LogP ≤ 5	34.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 (Z)-3-[5-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid;[(Z)-2-[10-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-cyanoethenyl] formate?

The IUPAC name of (Z)-3-[5-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid;[(Z)-2-[10-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-cyanoethenyl] formate (CID 162147471) is (Z)-3-[5-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid;[(Z)-2-[10-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-cyanoethenyl] formate.

What is the SMILES notation for (Z)-3-[5-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid;[(Z)-2-[10-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-cyanoethenyl] formate?

The canonical SMILES for (Z)-3-[5-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid;[(Z)-2-[10-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-cyanoethenyl] formate is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4sc(-c5cc6sc(-c7cc8sc9cc(/C=C(/C#N)OC=O)sc9c8s7)cc6s5)c5c4OCCO5)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21.CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4sc(-c5cc6sc(-c7sc(/C=C(/C#N)C(=O)O)c8c7OCCO8)cc6s5)c5c4OCCO5)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21.

What is the InChIKey of (Z)-3-[5-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid;[(Z)-2-[10-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-cyanoethenyl] formate?

The InChIKey is ZKTIEEVFKNYWMH-GVDRTERJSA-N. The full InChI is InChI=1S/C60H40N2O4S6.C58H42N2O6S4/c1-59(2)42-11-7-5-9-38(42)40-19-17-34(23-44(40)59)62(35-18-20-41-39-10-6-8-12-43(39)60(3,4)45(41)24-35)33-15-13-32(14-16-33)55-53-54(65-22-21-64-53)56(72-55)51-28-48-46(69-51)27-47(68-48)49-29-52-58(71-49)57-50(70-52)26-37(67-57)25-36(30-61)66-31-63;1-57(2)40-11-7-5-9-36(40)38-19-17-34(26-42(38)57)60(35-18-20-39-37-10-6-8-12-41(37)58(3,4)43(39)27-35)33-15-13-31(14-16-33)53-51-52(66-24-23-65-51)55(70-53)48-29-45-44(68-48)28-47(67-45)54-50-49(63-21-22-64-50)46(69-54)25-32(30-59)56(61)62/h5-20,23-29,31H,21-22H2,1-4H3;5-20,25-29H,21-24H2,1-4H3,(H,61,62)/b36-25-;32-25-.

What are the key properties of (Z)-3-[5-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid;[(Z)-2-[10-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-cyanoethenyl] formate?

(Z)-3-[5-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid;[(Z)-2-[10-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-cyanoethenyl] formate has a molecular weight of 2036.64 g/mol, XLogP of 34.11, 17 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[5-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid;[(Z)-2-[10-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-cyanoethenyl] formate is sourced from PubChem (CID 162147471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).