(Z)-3-[5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-heptan-4-ylthiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]-3-hexan-3-ylthiophen-2-yl]-2-isocyanoprop-2-enenitrile

C41H36N4S6 — CID 169051743

About (Z)-3-[5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-heptan-4-ylthiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]-3-hexan-3-ylthiophen-2-yl]-2-isocyanoprop-2-enenitrile

(Z)-3-[5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-heptan-4-ylthiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]-3-hexan-3-ylthiophen-2-yl]-2-isocyanoprop-2-enenitrile (PubChem CID 169051743) has the molecular formula C41H36N4S6 and a molecular weight of 777.17 g/mol. Its IUPAC name is (Z)-3-[5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-heptan-4-ylthiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]-3-hexan-3-ylthiophen-2-yl]-2-isocyanoprop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-heptan-4-ylthiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]-3-hexan-3-ylthiophen-2-yl]-2-isocyanoprop-2-enenitrile
• PubChem CID: 169051743
• Molecular Formula: C41H36N4S6
• Molecular Weight: 777.17 g/mol
• Exact Mass: 776.13
• IUPAC Name: (Z)-3-[5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-heptan-4-ylthiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]-3-hexan-3-ylthiophen-2-yl]-2-isocyanoprop-2-enenitrile
• SMILES: [C-]#[N+]/C(C#N)=C\c1sc(-c2cc3sc(-c4cc5sc(-c6cc(C(CCC)CCC)c(/C=C(\C#N)[N+]#[C-])s6)cc5s4)cc3s2)cc1C(CC)CCC
• InChI: InChI=1S/C41H36N4S6/c1-7-11-24(10-4)28-16-32(46-30(28)14-26(22-42)44-5)34-18-36-38(48-34)20-40(50-36)41-21-39-37(51-41)19-35(49-39)33-17-29(25(12-8-2)13-9-3)31(47-33)15-27(23-43)45-6/h14-21,24-25H,7-13H2,1-4H3/b26-14-,27-15+
• InChIKey: MFLJBKPDOIYNAB-ASYRIYPMSA-N
• XLogP: 15.91
• TPSA: 56.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.17
LogP ≤ 5	15.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-heptan-4-ylthiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]-3-hexan-3-ylthiophen-2-yl]-2-isocyanoprop-2-enenitrile?

The IUPAC name of (Z)-3-[5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-heptan-4-ylthiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]-3-hexan-3-ylthiophen-2-yl]-2-isocyanoprop-2-enenitrile (CID 169051743) is (Z)-3-[5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-heptan-4-ylthiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]-3-hexan-3-ylthiophen-2-yl]-2-isocyanoprop-2-enenitrile.

What is the SMILES notation for (Z)-3-[5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-heptan-4-ylthiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]-3-hexan-3-ylthiophen-2-yl]-2-isocyanoprop-2-enenitrile?

The canonical SMILES for (Z)-3-[5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-heptan-4-ylthiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]-3-hexan-3-ylthiophen-2-yl]-2-isocyanoprop-2-enenitrile is [C-]#[N+]/C(C#N)=C\c1sc(-c2cc3sc(-c4cc5sc(-c6cc(C(CCC)CCC)c(/C=C(\C#N)[N+]#[C-])s6)cc5s4)cc3s2)cc1C(CC)CCC.

What is the InChIKey of (Z)-3-[5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-heptan-4-ylthiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]-3-hexan-3-ylthiophen-2-yl]-2-isocyanoprop-2-enenitrile?

The InChIKey is MFLJBKPDOIYNAB-ASYRIYPMSA-N. The full InChI is InChI=1S/C41H36N4S6/c1-7-11-24(10-4)28-16-32(46-30(28)14-26(22-42)44-5)34-18-36-38(48-34)20-40(50-36)41-21-39-37(51-41)19-35(49-39)33-17-29(25(12-8-2)13-9-3)31(47-33)15-27(23-43)45-6/h14-21,24-25H,7-13H2,1-4H3/b26-14-,27-15+.

What are the key properties of (Z)-3-[5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-heptan-4-ylthiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]-3-hexan-3-ylthiophen-2-yl]-2-isocyanoprop-2-enenitrile?

(Z)-3-[5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-heptan-4-ylthiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]-3-hexan-3-ylthiophen-2-yl]-2-isocyanoprop-2-enenitrile has a molecular weight of 777.17 g/mol, XLogP of 15.91, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-heptan-4-ylthiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]-3-hexan-3-ylthiophen-2-yl]-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 169051743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).