(E)-4-[dimethyl-[2-(4-propylphenyl)ethynyl]silyl]-1,1-diphenyl-3-(4-propylphenyl)but-3-en-2-imine

C38H41NSi — CID 102310560

About (E)-4-[dimethyl-[2-(4-propylphenyl)ethynyl]silyl]-1,1-diphenyl-3-(4-propylphenyl)but-3-en-2-imine

(E)-4-[dimethyl-[2-(4-propylphenyl)ethynyl]silyl]-1,1-diphenyl-3-(4-propylphenyl)but-3-en-2-imine (PubChem CID 102310560) has the molecular formula C38H41NSi and a molecular weight of 539.84 g/mol. Its IUPAC name is (E)-4-[dimethyl-[2-(4-propylphenyl)ethynyl]silyl]-1,1-diphenyl-3-(4-propylphenyl)but-3-en-2-imine.

Molecular Properties

• Compound Name: (E)-4-[dimethyl-[2-(4-propylphenyl)ethynyl]silyl]-1,1-diphenyl-3-(4-propylphenyl)but-3-en-2-imine
• PubChem CID: 102310560
• Molecular Formula: C38H41NSi
• Molecular Weight: 539.84 g/mol
• Exact Mass: 539.30
• IUPAC Name: (E)-4-[dimethyl-[2-(4-propylphenyl)ethynyl]silyl]-1,1-diphenyl-3-(4-propylphenyl)but-3-en-2-imine
• SMILES: [H]/N=C(C(=C/[Si](C)(C)C#Cc1ccc(CCC)cc1)/c1ccc(CCC)cc1)\C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H41NSi/c1-5-13-30-19-21-32(22-20-30)27-28-40(3,4)29-36(33-25-23-31(14-6-2)24-26-33)38(39)37(34-15-9-7-10-16-34)35-17-11-8-12-18-35/h7-12,15-26,29,37,39H,5-6,13-14H2,1-4H3/b36-29+,39-38-
• InChIKey: VFZMCMACWQUGLY-DHONAANYSA-N
• XLogP: 9.67
• TPSA: 23.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.84
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[dimethyl-[2-(4-propylphenyl)ethynyl]silyl]-1,1-diphenyl-3-(4-propylphenyl)but-3-en-2-imine?

The IUPAC name of (E)-4-[dimethyl-[2-(4-propylphenyl)ethynyl]silyl]-1,1-diphenyl-3-(4-propylphenyl)but-3-en-2-imine (CID 102310560) is (E)-4-[dimethyl-[2-(4-propylphenyl)ethynyl]silyl]-1,1-diphenyl-3-(4-propylphenyl)but-3-en-2-imine.

What is the SMILES notation for (E)-4-[dimethyl-[2-(4-propylphenyl)ethynyl]silyl]-1,1-diphenyl-3-(4-propylphenyl)but-3-en-2-imine?

The canonical SMILES for (E)-4-[dimethyl-[2-(4-propylphenyl)ethynyl]silyl]-1,1-diphenyl-3-(4-propylphenyl)but-3-en-2-imine is [H]/N=C(C(=C/[Si](C)(C)C#Cc1ccc(CCC)cc1)/c1ccc(CCC)cc1)\C(c1ccccc1)c1ccccc1.

What is the InChIKey of (E)-4-[dimethyl-[2-(4-propylphenyl)ethynyl]silyl]-1,1-diphenyl-3-(4-propylphenyl)but-3-en-2-imine?

The InChIKey is VFZMCMACWQUGLY-DHONAANYSA-N. The full InChI is InChI=1S/C38H41NSi/c1-5-13-30-19-21-32(22-20-30)27-28-40(3,4)29-36(33-25-23-31(14-6-2)24-26-33)38(39)37(34-15-9-7-10-16-34)35-17-11-8-12-18-35/h7-12,15-26,29,37,39H,5-6,13-14H2,1-4H3/b36-29+,39-38-.

What are the key properties of (E)-4-[dimethyl-[2-(4-propylphenyl)ethynyl]silyl]-1,1-diphenyl-3-(4-propylphenyl)but-3-en-2-imine?

(E)-4-[dimethyl-[2-(4-propylphenyl)ethynyl]silyl]-1,1-diphenyl-3-(4-propylphenyl)but-3-en-2-imine has a molecular weight of 539.84 g/mol, XLogP of 9.67, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[dimethyl-[2-(4-propylphenyl)ethynyl]silyl]-1,1-diphenyl-3-(4-propylphenyl)but-3-en-2-imine is sourced from PubChem (CID 102310560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).