(E)-3-[5-[5-[1,5-dibutyl-6-[5-[5-[(E)-2-thiophen-2-ylpent-1-en-3-ynyl]thiophen-2-yl]thiophen-2-yl]naphthalen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile

C₅₀H₄₁NS₆ — CID 138547662

About (E)-3-[5-[5-[1,5-dibutyl-6-[5-[5-[(E)-2-thiophen-2-ylpent-1-en-3-ynyl]thiophen-2-yl]thiophen-2-yl]naphthalen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile

(E)-3-[5-[5-[1,5-dibutyl-6-[5-[5-[(E)-2-thiophen-2-ylpent-1-en-3-ynyl]thiophen-2-yl]thiophen-2-yl]naphthalen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile (PubChem CID 138547662) has the molecular formula C₅₀H₄₁NS₆ and a molecular weight of 848.29 g/mol. Its IUPAC name is (E)-3-[5-[5-[1,5-dibutyl-6-[5-[5-[(E)-2-thiophen-2-ylpent-1-en-3-ynyl]thiophen-2-yl]thiophen-2-yl]naphthalen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[5-[5-[1,5-dibutyl-6-[5-[5-[(E)-2-thiophen-2-ylpent-1-en-3-ynyl]thiophen-2-yl]thiophen-2-yl]naphthalen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile
• PubChem CID: 138547662
• Molecular Formula: C₅₀H₄₁NS₆
• Molecular Weight: 848.29 g/mol
• Exact Mass: 847.16
• IUPAC Name: (E)-3-[5-[5-[1,5-dibutyl-6-[5-[5-[(E)-2-thiophen-2-ylpent-1-en-3-ynyl]thiophen-2-yl]thiophen-2-yl]naphthalen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile
• SMILES: CC#C/C(=C\c1ccc(-c2ccc(-c3ccc4c(CCCC)c(-c5ccc(-c6ccc(/C=C(\C#N)c7cccs7)s6)s5)ccc4c3CCCC)s2)s1)c1cccs1
• InChI: InChI=1S/C50H41NS6/c1-4-7-12-37-39-19-21-42(46-25-27-50(57-46)48-23-17-36(55-48)31-34(32-51)44-15-10-29-53-44)38(13-8-5-2)40(39)18-20-41(37)45-24-26-49(56-45)47-22-16-35(54-47)30-33(11-6-3)43-14-9-28-52-43/h9-10,14-31H,4-5,7-8,12-13H2,1-3H3/b33-30+,34-31+
• InChIKey: YPZIMCOYPTZGFM-MWAULZJESA-N
• XLogP: 17.19
• TPSA: 23.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.29
LogP ≤ 5	17.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[5-[1,5-dibutyl-6-[5-[5-[(E)-2-thiophen-2-ylpent-1-en-3-ynyl]thiophen-2-yl]thiophen-2-yl]naphthalen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile?

The IUPAC name of (E)-3-[5-[5-[1,5-dibutyl-6-[5-[5-[(E)-2-thiophen-2-ylpent-1-en-3-ynyl]thiophen-2-yl]thiophen-2-yl]naphthalen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile (CID 138547662) is (E)-3-[5-[5-[1,5-dibutyl-6-[5-[5-[(E)-2-thiophen-2-ylpent-1-en-3-ynyl]thiophen-2-yl]thiophen-2-yl]naphthalen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile.

What is the SMILES notation for (E)-3-[5-[5-[1,5-dibutyl-6-[5-[5-[(E)-2-thiophen-2-ylpent-1-en-3-ynyl]thiophen-2-yl]thiophen-2-yl]naphthalen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile?

The canonical SMILES for (E)-3-[5-[5-[1,5-dibutyl-6-[5-[5-[(E)-2-thiophen-2-ylpent-1-en-3-ynyl]thiophen-2-yl]thiophen-2-yl]naphthalen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile is CC#C/C(=C\c1ccc(-c2ccc(-c3ccc4c(CCCC)c(-c5ccc(-c6ccc(/C=C(\C#N)c7cccs7)s6)s5)ccc4c3CCCC)s2)s1)c1cccs1.

What is the InChIKey of (E)-3-[5-[5-[1,5-dibutyl-6-[5-[5-[(E)-2-thiophen-2-ylpent-1-en-3-ynyl]thiophen-2-yl]thiophen-2-yl]naphthalen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile?

The InChIKey is YPZIMCOYPTZGFM-MWAULZJESA-N. The full InChI is InChI=1S/C50H41NS6/c1-4-7-12-37-39-19-21-42(46-25-27-50(57-46)48-23-17-36(55-48)31-34(32-51)44-15-10-29-53-44)38(13-8-5-2)40(39)18-20-41(37)45-24-26-49(56-45)47-22-16-35(54-47)30-33(11-6-3)43-14-9-28-52-43/h9-10,14-31H,4-5,7-8,12-13H2,1-3H3/b33-30+,34-31+.

What are the key properties of (E)-3-[5-[5-[1,5-dibutyl-6-[5-[5-[(E)-2-thiophen-2-ylpent-1-en-3-ynyl]thiophen-2-yl]thiophen-2-yl]naphthalen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile?

(E)-3-[5-[5-[1,5-dibutyl-6-[5-[5-[(E)-2-thiophen-2-ylpent-1-en-3-ynyl]thiophen-2-yl]thiophen-2-yl]naphthalen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile has a molecular weight of 848.29 g/mol, XLogP of 17.19, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[5-[1,5-dibutyl-6-[5-[5-[(E)-2-thiophen-2-ylpent-1-en-3-ynyl]thiophen-2-yl]thiophen-2-yl]naphthalen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 138547662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 138547662 — identifiers, structure, computed properties (public domain)

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