4-[(E)-2-[2-[[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2-pyridinyl]sulfanyl]-4-pyridinyl]ethenyl]-N,N-diethylaniline

C34H38N4S — CID 143493253

About 4-[(E)-2-[2-[[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2-pyridinyl]sulfanyl]-4-pyridinyl]ethenyl]-N,N-diethylaniline

4-[(E)-2-[2-[[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2-pyridinyl]sulfanyl]-4-pyridinyl]ethenyl]-N,N-diethylaniline (PubChem CID 143493253) has the molecular formula C34H38N4S and a molecular weight of 534.77 g/mol. Its IUPAC name is 4-[(E)-2-[2-[[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2-pyridinyl]sulfanyl]-4-pyridinyl]ethenyl]-N,N-diethylaniline.

Molecular Properties

• Compound Name: 4-[(E)-2-[2-[[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2-pyridinyl]sulfanyl]-4-pyridinyl]ethenyl]-N,N-diethylaniline
• PubChem CID: 143493253
• Molecular Formula: C34H38N4S
• Molecular Weight: 534.77 g/mol
• Exact Mass: 534.28
• IUPAC Name: 4-[(E)-2-[2-[[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2-pyridinyl]sulfanyl]-4-pyridinyl]ethenyl]-N,N-diethylaniline
• SMILES: CCN(CC)c1ccc(/C=C/c2ccnc(Sc3cc(/C=C/c4ccc(N(CC)CC)cc4)ccn3)c2)cc1
• InChI: InChI=1S/C34H38N4S/c1-5-37(6-2)31-17-13-27(14-18-31)9-11-29-21-23-35-33(25-29)39-34-26-30(22-24-36-34)12-10-28-15-19-32(20-16-28)38(7-3)8-4/h9-26H,5-8H2,1-4H3/b11-9+,12-10+
• InChIKey: PXOXQZIJPBEERE-WGDLNXRISA-N
• XLogP: 8.66
• TPSA: 32.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.77
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[2-[[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2-pyridinyl]sulfanyl]-4-pyridinyl]ethenyl]-N,N-diethylaniline?

The IUPAC name of 4-[(E)-2-[2-[[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2-pyridinyl]sulfanyl]-4-pyridinyl]ethenyl]-N,N-diethylaniline (CID 143493253) is 4-[(E)-2-[2-[[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2-pyridinyl]sulfanyl]-4-pyridinyl]ethenyl]-N,N-diethylaniline.

What is the SMILES notation for 4-[(E)-2-[2-[[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2-pyridinyl]sulfanyl]-4-pyridinyl]ethenyl]-N,N-diethylaniline?

The canonical SMILES for 4-[(E)-2-[2-[[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2-pyridinyl]sulfanyl]-4-pyridinyl]ethenyl]-N,N-diethylaniline is CCN(CC)c1ccc(/C=C/c2ccnc(Sc3cc(/C=C/c4ccc(N(CC)CC)cc4)ccn3)c2)cc1.

What is the InChIKey of 4-[(E)-2-[2-[[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2-pyridinyl]sulfanyl]-4-pyridinyl]ethenyl]-N,N-diethylaniline?

The InChIKey is PXOXQZIJPBEERE-WGDLNXRISA-N. The full InChI is InChI=1S/C34H38N4S/c1-5-37(6-2)31-17-13-27(14-18-31)9-11-29-21-23-35-33(25-29)39-34-26-30(22-24-36-34)12-10-28-15-19-32(20-16-28)38(7-3)8-4/h9-26H,5-8H2,1-4H3/b11-9+,12-10+.

What are the key properties of 4-[(E)-2-[2-[[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2-pyridinyl]sulfanyl]-4-pyridinyl]ethenyl]-N,N-diethylaniline?

4-[(E)-2-[2-[[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2-pyridinyl]sulfanyl]-4-pyridinyl]ethenyl]-N,N-diethylaniline has a molecular weight of 534.77 g/mol, XLogP of 8.66, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[2-[[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2-pyridinyl]sulfanyl]-4-pyridinyl]ethenyl]-N,N-diethylaniline is sourced from PubChem (CID 143493253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).