4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]-N,N-bis[4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]phenyl]aniline

C45H45NS3Si3 — CID 139253878

About 4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]-N,N-bis[4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]phenyl]aniline

4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]-N,N-bis[4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]phenyl]aniline (PubChem CID 139253878) has the molecular formula C45H45NS3Si3 and a molecular weight of 780.32 g/mol. Its IUPAC name is 4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]-N,N-bis[4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]phenyl]aniline.

Molecular Properties

• Compound Name: 4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]-N,N-bis[4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]phenyl]aniline
• PubChem CID: 139253878
• Molecular Formula: C45H45NS3Si3
• Molecular Weight: 780.32 g/mol
• Exact Mass: 779.20
• IUPAC Name: 4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]-N,N-bis[4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]phenyl]aniline
• SMILES: C[Si](C)(C)C#Cc1ccc(-c2ccc(N(c3ccc(-c4ccc(C#C[Si](C)(C)C)s4)cc3)c3ccc(-c4ccc(C#C[Si](C)(C)C)s4)cc3)cc2)s1
• InChI: InChI=1S/C45H45NS3Si3/c1-50(2,3)31-28-40-22-25-43(47-40)34-10-16-37(17-11-34)46(38-18-12-35(13-19-38)44-26-23-41(48-44)29-32-51(4,5)6)39-20-14-36(15-21-39)45-27-24-42(49-45)30-33-52(7,8)9/h10-27H,1-9H3
• InChIKey: QGHLBUOTXKFJLJ-UHFFFAOYSA-N
• XLogP: 14.03
• TPSA: 3.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.32
LogP ≤ 5	14.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]-N,N-bis[4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]phenyl]aniline?

The IUPAC name of 4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]-N,N-bis[4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]phenyl]aniline (CID 139253878) is 4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]-N,N-bis[4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]phenyl]aniline.

What is the SMILES notation for 4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]-N,N-bis[4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]phenyl]aniline?

The canonical SMILES for 4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]-N,N-bis[4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]phenyl]aniline is C[Si](C)(C)C#Cc1ccc(-c2ccc(N(c3ccc(-c4ccc(C#C[Si](C)(C)C)s4)cc3)c3ccc(-c4ccc(C#C[Si](C)(C)C)s4)cc3)cc2)s1.

What is the InChIKey of 4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]-N,N-bis[4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]phenyl]aniline?

The InChIKey is QGHLBUOTXKFJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45NS3Si3/c1-50(2,3)31-28-40-22-25-43(47-40)34-10-16-37(17-11-34)46(38-18-12-35(13-19-38)44-26-23-41(48-44)29-32-51(4,5)6)39-20-14-36(15-21-39)45-27-24-42(49-45)30-33-52(7,8)9/h10-27H,1-9H3.

What are the key properties of 4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]-N,N-bis[4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]phenyl]aniline?

4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]-N,N-bis[4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]phenyl]aniline has a molecular weight of 780.32 g/mol, XLogP of 14.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]-N,N-bis[4-[5-(2-trimethylsilylethynyl)thiophen-2-yl]phenyl]aniline is sourced from PubChem (CID 139253878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).