N,N-dimethyl-4-[2-[4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]ethynyl]aniline

C35H39NSi — CID 102353310

About N,N-dimethyl-4-[2-[4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]ethynyl]aniline

N,N-dimethyl-4-[2-[4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]ethynyl]aniline (PubChem CID 102353310) has the molecular formula C35H39NSi and a molecular weight of 501.79 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-[4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]ethynyl]aniline.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[2-[4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]ethynyl]aniline
• PubChem CID: 102353310
• Molecular Formula: C35H39NSi
• Molecular Weight: 501.79 g/mol
• Exact Mass: 501.29
• IUPAC Name: N,N-dimethyl-4-[2-[4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]ethynyl]aniline
• SMILES: CC(C)[Si](C#Cc1ccc(C#Cc2ccc(C#Cc3ccc(N(C)C)cc3)cc2)cc1)(C(C)C)C(C)C
• InChI: InChI=1S/C35H39NSi/c1-27(2)37(28(3)4,29(5)6)26-25-34-19-17-32(18-20-34)14-13-30-9-11-31(12-10-30)15-16-33-21-23-35(24-22-33)36(7)8/h9-12,17-24,27-29H,1-8H3
• InChIKey: RIZPJEVXILNCCY-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.79
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 N,N-dimethyl-4-[2-[4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]ethynyl]aniline?

The IUPAC name of N,N-dimethyl-4-[2-[4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]ethynyl]aniline (CID 102353310) is N,N-dimethyl-4-[2-[4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]ethynyl]aniline.

What is the SMILES notation for N,N-dimethyl-4-[2-[4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]ethynyl]aniline?

The canonical SMILES for N,N-dimethyl-4-[2-[4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]ethynyl]aniline is CC(C)[Si](C#Cc1ccc(C#Cc2ccc(C#Cc3ccc(N(C)C)cc3)cc2)cc1)(C(C)C)C(C)C.

What is the InChIKey of N,N-dimethyl-4-[2-[4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]ethynyl]aniline?

The InChIKey is RIZPJEVXILNCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39NSi/c1-27(2)37(28(3)4,29(5)6)26-25-34-19-17-32(18-20-34)14-13-30-9-11-31(12-10-30)15-16-33-21-23-35(24-22-33)36(7)8/h9-12,17-24,27-29H,1-8H3.

What are the key properties of N,N-dimethyl-4-[2-[4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]ethynyl]aniline?

N,N-dimethyl-4-[2-[4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]ethynyl]aniline has a molecular weight of 501.79 g/mol, XLogP of 8.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[2-[4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]ethynyl]aniline is sourced from PubChem (CID 102353310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).