(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

C50H36N2O2S3 — CID 177431954

About (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

(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 (PubChem CID 177431954) has the molecular formula C50H36N2O2S3 and a molecular weight of 793.05 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 177431954
• Molecular Formula: C50H36N2O2S3
• Molecular Weight: 793.05 g/mol
• Exact Mass: 792.19
• IUPAC Name: (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
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cc5sc(-c6ccc(/C=C(/C#N)C(=O)O)s6)cc5s4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21
• InChI: InChI=1S/C50H36N2O2S3/c1-49(2)39-11-7-5-9-35(39)37-20-17-32(24-41(37)49)52(33-18-21-38-36-10-6-8-12-40(36)50(3,4)42(38)25-33)31-15-13-29(14-16-31)44-26-46-47(56-44)27-45(57-46)43-22-19-34(55-43)23-30(28-51)48(53)54/h5-27H,1-4H3,(H,53,54)/b30-23-
• InChIKey: JKCUNJXMKSJXSP-WMMMYUQOSA-N
• XLogP: 14.43
• TPSA: 64.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.05
LogP ≤ 5	14.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cc5sc(-c6ccc(/C=C(/C#N)C(=O)O)s6)cc5s4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21.

What is the InChIKey of (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?

The InChIKey is JKCUNJXMKSJXSP-WMMMYUQOSA-N. The full InChI is InChI=1S/C50H36N2O2S3/c1-49(2)39-11-7-5-9-35(39)37-20-17-32(24-41(37)49)52(33-18-21-38-36-10-6-8-12-40(36)50(3,4)42(38)25-33)31-15-13-29(14-16-31)44-26-46-47(56-44)27-45(57-46)43-22-19-34(55-43)23-30(28-51)48(53)54/h5-27H,1-4H3,(H,53,54)/b30-23-.

What are the key properties of (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?

(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 has a molecular weight of 793.05 g/mol, XLogP of 14.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 177431954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).