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

C38H40N4S4 — CID 169051757

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

(Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-(2-propylpentyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-3-(2-propylpentyl)thiophen-2-yl]-2-isocyanoprop-2-enenitrile (PubChem CID 169051757) has the molecular formula C38H40N4S4 and a molecular weight of 681.03 g/mol. Its IUPAC name is (Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-(2-propylpentyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-3-(2-propylpentyl)thiophen-2-yl]-2-isocyanoprop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-(2-propylpentyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-3-(2-propylpentyl)thiophen-2-yl]-2-isocyanoprop-2-enenitrile
• PubChem CID: 169051757
• Molecular Formula: C38H40N4S4
• Molecular Weight: 681.03 g/mol
• Exact Mass: 680.21
• IUPAC Name: (Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-(2-propylpentyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-3-(2-propylpentyl)thiophen-2-yl]-2-isocyanoprop-2-enenitrile
• SMILES: [C-]#[N+]/C(C#N)=C\c1sc(-c2cc3sc(-c4cc(CC(CCC)CCC)c(/C=C(\C#N)[N+]#[C-])s4)cc3s2)cc1CC(CCC)CCC
• InChI: InChI=1S/C38H40N4S4/c1-7-11-25(12-8-2)15-27-17-33(43-31(27)19-29(23-39)41-5)35-21-37-38(45-35)22-36(46-37)34-18-28(16-26(13-9-3)14-10-4)32(44-34)20-30(24-40)42-6/h17-22,25-26H,7-16H2,1-4H3/b29-19-,30-20+
• InChIKey: NTQTXZTXZUCXDR-GOLAWLNDSA-N
• XLogP: 13.51
• TPSA: 56.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.03
LogP ≤ 5	13.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-(2-propylpentyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-3-(2-propylpentyl)thiophen-2-yl]-2-isocyanoprop-2-enenitrile?

The IUPAC name of (Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-(2-propylpentyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-3-(2-propylpentyl)thiophen-2-yl]-2-isocyanoprop-2-enenitrile (CID 169051757) is (Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-(2-propylpentyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-3-(2-propylpentyl)thiophen-2-yl]-2-isocyanoprop-2-enenitrile.

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

The canonical SMILES for (Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-(2-propylpentyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-3-(2-propylpentyl)thiophen-2-yl]-2-isocyanoprop-2-enenitrile is [C-]#[N+]/C(C#N)=C\c1sc(-c2cc3sc(-c4cc(CC(CCC)CCC)c(/C=C(\C#N)[N+]#[C-])s4)cc3s2)cc1CC(CCC)CCC.

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

The InChIKey is NTQTXZTXZUCXDR-GOLAWLNDSA-N. The full InChI is InChI=1S/C38H40N4S4/c1-7-11-25(12-8-2)15-27-17-33(43-31(27)19-29(23-39)41-5)35-21-37-38(45-35)22-36(46-37)34-18-28(16-26(13-9-3)14-10-4)32(44-34)20-30(24-40)42-6/h17-22,25-26H,7-16H2,1-4H3/b29-19-,30-20+.

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

(Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-(2-propylpentyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-3-(2-propylpentyl)thiophen-2-yl]-2-isocyanoprop-2-enenitrile has a molecular weight of 681.03 g/mol, XLogP of 13.51, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-(2-propylpentyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-3-(2-propylpentyl)thiophen-2-yl]-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 169051757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).