(Z)-3-[2-[(Z)-2-cyano-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-2-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-enenitrile

C92H80N2S4 — CID 102341574

About (Z)-3-[2-[(Z)-2-cyano-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-2-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-enenitrile

(Z)-3-[2-[(Z)-2-cyano-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-2-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-enenitrile (PubChem CID 102341574) has the molecular formula C92H80N2S4 and a molecular weight of 1341.93 g/mol. Its IUPAC name is (Z)-3-[2-[(Z)-2-cyano-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-2-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[2-[(Z)-2-cyano-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-2-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-enenitrile
• PubChem CID: 102341574
• Molecular Formula: C92H80N2S4
• Molecular Weight: 1341.93 g/mol
• Exact Mass: 1340.52
• IUPAC Name: (Z)-3-[2-[(Z)-2-cyano-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-2-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-enenitrile
• SMILES: CCCCC(CC)Cc1ccc(-c2c3cc(/C=C(\C#N)c4ccc(C(=C(c5ccccc5)c5ccccc5)c5ccccc5)cc4)sc3c(-c3ccc(CC(CC)CCCC)s3)c3cc(/C=C(\C#N)c4ccc(C(=C(c5ccccc5)c5ccccc5)c5ccccc5)cc4)sc23)s1
• InChI: InChI=1S/C92H80N2S4/c1-5-9-29-63(7-3)55-77-51-53-83(95-77)89-81-59-79(57-75(61-93)65-43-47-73(48-44-65)87(71-39-25-15-26-40-71)85(67-31-17-11-18-32-67)68-33-19-12-20-34-68)98-92(81)90(84-54-52-78(96-84)56-64(8-4)30-10-6-2)82-60-80(97-91(82)89)58-76(62-94)66-45-49-74(50-46-66)88(72-41-27-16-28-42-72)86(69-35-21-13-22-36-69)70-37-23-14-24-38-70/h11-28,31-54,57-60,63-64H,5-10,29-30,55-56H2,1-4H3/b75-57+,76-58+
• InChIKey: WBQACDNQAQWBBI-NAQKQKAYSA-N
• XLogP: 27.23
• TPSA: 47.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1341.93
LogP ≤ 5	27.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-[(Z)-2-cyano-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-2-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-enenitrile?

The IUPAC name of (Z)-3-[2-[(Z)-2-cyano-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-2-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-enenitrile (CID 102341574) is (Z)-3-[2-[(Z)-2-cyano-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-2-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-enenitrile.

What is the SMILES notation for (Z)-3-[2-[(Z)-2-cyano-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-2-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-enenitrile?

The canonical SMILES for (Z)-3-[2-[(Z)-2-cyano-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-2-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-enenitrile is CCCCC(CC)Cc1ccc(-c2c3cc(/C=C(\C#N)c4ccc(C(=C(c5ccccc5)c5ccccc5)c5ccccc5)cc4)sc3c(-c3ccc(CC(CC)CCCC)s3)c3cc(/C=C(\C#N)c4ccc(C(=C(c5ccccc5)c5ccccc5)c5ccccc5)cc4)sc23)s1.

What is the InChIKey of (Z)-3-[2-[(Z)-2-cyano-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-2-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-enenitrile?

The InChIKey is WBQACDNQAQWBBI-NAQKQKAYSA-N. The full InChI is InChI=1S/C92H80N2S4/c1-5-9-29-63(7-3)55-77-51-53-83(95-77)89-81-59-79(57-75(61-93)65-43-47-73(48-44-65)87(71-39-25-15-26-40-71)85(67-31-17-11-18-32-67)68-33-19-12-20-34-68)98-92(81)90(84-54-52-78(96-84)56-64(8-4)30-10-6-2)82-60-80(97-91(82)89)58-76(62-94)66-45-49-74(50-46-66)88(72-41-27-16-28-42-72)86(69-35-21-13-22-36-69)70-37-23-14-24-38-70/h11-28,31-54,57-60,63-64H,5-10,29-30,55-56H2,1-4H3/b75-57+,76-58+.

What are the key properties of (Z)-3-[2-[(Z)-2-cyano-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-2-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-enenitrile?

(Z)-3-[2-[(Z)-2-cyano-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-2-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-enenitrile has a molecular weight of 1341.93 g/mol, XLogP of 27.23, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[2-[(Z)-2-cyano-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-2-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 102341574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).