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

C36H26N4S6 — CID 169051807

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

(Z)-3-[3-tert-butyl-5-[5-[2-[4-tert-butyl-5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile (PubChem CID 169051807) has the molecular formula C36H26N4S6 and a molecular weight of 707.03 g/mol. Its IUPAC name is (Z)-3-[3-tert-butyl-5-[5-[2-[4-tert-butyl-5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[3-tert-butyl-5-[5-[2-[4-tert-butyl-5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
• PubChem CID: 169051807
• Molecular Formula: C36H26N4S6
• Molecular Weight: 707.03 g/mol
• Exact Mass: 706.05
• IUPAC Name: (Z)-3-[3-tert-butyl-5-[5-[2-[4-tert-butyl-5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
• SMILES: [C-]#[N+]/C(C#N)=C\c1sc(-c2cc3sc(-c4cc5sc(-c6cc(C(C)(C)C)c(/C=C(\C#N)[N+]#[C-])s6)cc5s4)cc3s2)cc1C(C)(C)C
• InChI: InChI=1S/C36H26N4S6/c1-35(2,3)21-11-25(41-23(21)9-19(17-37)39-7)27-13-29-31(43-27)15-33(45-29)34-16-32-30(46-34)14-28(44-32)26-12-22(36(4,5)6)24(42-26)10-20(18-38)40-8/h9-16H,1-6H3/b19-9-,20-10+
• InChIKey: BJFYDXQXVAZFMY-KFSYKRRRSA-N
• XLogP: 13.53
• TPSA: 56.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.03
LogP ≤ 5	13.53
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-[3-tert-butyl-5-[5-[2-[4-tert-butyl-5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile?

The IUPAC name of (Z)-3-[3-tert-butyl-5-[5-[2-[4-tert-butyl-5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile (CID 169051807) is (Z)-3-[3-tert-butyl-5-[5-[2-[4-tert-butyl-5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile.

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

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

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

The InChIKey is BJFYDXQXVAZFMY-KFSYKRRRSA-N. The full InChI is InChI=1S/C36H26N4S6/c1-35(2,3)21-11-25(41-23(21)9-19(17-37)39-7)27-13-29-31(43-27)15-33(45-29)34-16-32-30(46-34)14-28(44-32)26-12-22(36(4,5)6)24(42-26)10-20(18-38)40-8/h9-16H,1-6H3/b19-9-,20-10+.

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

(Z)-3-[3-tert-butyl-5-[5-[2-[4-tert-butyl-5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile has a molecular weight of 707.03 g/mol, XLogP of 13.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-tert-butyl-5-[5-[2-[4-tert-butyl-5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 169051807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).