4,4,7,7,11,11,14,14-octamethyl-2,2,9,9-tetraphenyl-1,3,8,10-tetraoxa-2,9-disilacyclotetradeca-5,12-diyne

C40H44O4Si2 — CID 5251016

About 4,4,7,7,11,11,14,14-octamethyl-2,2,9,9-tetraphenyl-1,3,8,10-tetraoxa-2,9-disilacyclotetradeca-5,12-diyne

4,4,7,7,11,11,14,14-octamethyl-2,2,9,9-tetraphenyl-1,3,8,10-tetraoxa-2,9-disilacyclotetradeca-5,12-diyne (PubChem CID 5251016) has the molecular formula C40H44O4Si2 and a molecular weight of 644.96 g/mol. Its IUPAC name is 4,4,7,7,11,11,14,14-octamethyl-2,2,9,9-tetraphenyl-1,3,8,10-tetraoxa-2,9-disilacyclotetradeca-5,12-diyne.

Molecular Properties

• Compound Name: 4,4,7,7,11,11,14,14-octamethyl-2,2,9,9-tetraphenyl-1,3,8,10-tetraoxa-2,9-disilacyclotetradeca-5,12-diyne
• PubChem CID: 5251016
• Molecular Formula: C40H44O4Si2
• Molecular Weight: 644.96 g/mol
• Exact Mass: 644.28
• IUPAC Name: 4,4,7,7,11,11,14,14-octamethyl-2,2,9,9-tetraphenyl-1,3,8,10-tetraoxa-2,9-disilacyclotetradeca-5,12-diyne
• SMILES: CC1(C)C#CC(C)(C)O[Si](c2ccccc2)(c2ccccc2)OC(C)(C)C#CC(C)(C)O[Si](c2ccccc2)(c2ccccc2)O1
• InChI: InChI=1S/C40H44O4Si2/c1-37(2)29-30-38(3,4)43-46(35-25-17-11-18-26-35,36-27-19-12-20-28-36)44-40(7,8)32-31-39(5,6)42-45(41-37,33-21-13-9-14-22-33)34-23-15-10-16-24-34/h9-28H,1-8H3
• InChIKey: RJSZHSWISZYKCF-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.96
LogP ≤ 5	5.70
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 4,4,7,7,11,11,14,14-octamethyl-2,2,9,9-tetraphenyl-1,3,8,10-tetraoxa-2,9-disilacyclotetradeca-5,12-diyne?

The IUPAC name of 4,4,7,7,11,11,14,14-octamethyl-2,2,9,9-tetraphenyl-1,3,8,10-tetraoxa-2,9-disilacyclotetradeca-5,12-diyne (CID 5251016) is 4,4,7,7,11,11,14,14-octamethyl-2,2,9,9-tetraphenyl-1,3,8,10-tetraoxa-2,9-disilacyclotetradeca-5,12-diyne.

What is the SMILES notation for 4,4,7,7,11,11,14,14-octamethyl-2,2,9,9-tetraphenyl-1,3,8,10-tetraoxa-2,9-disilacyclotetradeca-5,12-diyne?

The canonical SMILES for 4,4,7,7,11,11,14,14-octamethyl-2,2,9,9-tetraphenyl-1,3,8,10-tetraoxa-2,9-disilacyclotetradeca-5,12-diyne is CC1(C)C#CC(C)(C)O[Si](c2ccccc2)(c2ccccc2)OC(C)(C)C#CC(C)(C)O[Si](c2ccccc2)(c2ccccc2)O1.

What is the InChIKey of 4,4,7,7,11,11,14,14-octamethyl-2,2,9,9-tetraphenyl-1,3,8,10-tetraoxa-2,9-disilacyclotetradeca-5,12-diyne?

The InChIKey is RJSZHSWISZYKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44O4Si2/c1-37(2)29-30-38(3,4)43-46(35-25-17-11-18-26-35,36-27-19-12-20-28-36)44-40(7,8)32-31-39(5,6)42-45(41-37,33-21-13-9-14-22-33)34-23-15-10-16-24-34/h9-28H,1-8H3.

What are the key properties of 4,4,7,7,11,11,14,14-octamethyl-2,2,9,9-tetraphenyl-1,3,8,10-tetraoxa-2,9-disilacyclotetradeca-5,12-diyne?

4,4,7,7,11,11,14,14-octamethyl-2,2,9,9-tetraphenyl-1,3,8,10-tetraoxa-2,9-disilacyclotetradeca-5,12-diyne has a molecular weight of 644.96 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,7,7,11,11,14,14-octamethyl-2,2,9,9-tetraphenyl-1,3,8,10-tetraoxa-2,9-disilacyclotetradeca-5,12-diyne is sourced from PubChem (CID 5251016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).