[3,8-bis(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-6-trimethylsilylpyren-1-yl]-trimethylsilane

C54H42O2Si2 — CID 140778864

About [3,8-bis(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-6-trimethylsilylpyren-1-yl]-trimethylsilane

[3,8-bis(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-6-trimethylsilylpyren-1-yl]-trimethylsilane (PubChem CID 140778864) has the molecular formula C54H42O2Si2 and a molecular weight of 779.10 g/mol. Its IUPAC name is [3,8-bis(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-6-trimethylsilylpyren-1-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [3,8-bis(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-6-trimethylsilylpyren-1-yl]-trimethylsilane
• PubChem CID: 140778864
• Molecular Formula: C54H42O2Si2
• Molecular Weight: 779.10 g/mol
• Exact Mass: 778.27
• IUPAC Name: [3,8-bis(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-6-trimethylsilylpyren-1-yl]-trimethylsilane
• SMILES: C[Si](C)(C)c1cc(-c2ccc3c4c(cccc24)-c2ccccc2O3)c2ccc3c([Si](C)(C)C)cc(-c4ccc5c6c(cccc46)-c4ccccc4O5)c4ccc1c2c43
• InChI: InChI=1S/C54H42O2Si2/c1-57(2,3)49-29-43(31-25-27-47-51-35(31)15-11-17-37(51)33-13-7-9-19-45(33)55-47)39-22-24-42-50(58(4,5)6)30-44(40-21-23-41(49)53(39)54(40)42)32-26-28-48-52-36(32)16-12-18-38(52)34-14-8-10-20-46(34)56-48/h7-30H,1-6H3
• InChIKey: LTRFGIKKUKRCID-UHFFFAOYSA-N
• XLogP: 14.86
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.10
LogP ≤ 5	14.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,8-bis(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-6-trimethylsilylpyren-1-yl]-trimethylsilane?

The IUPAC name of [3,8-bis(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-6-trimethylsilylpyren-1-yl]-trimethylsilane (CID 140778864) is [3,8-bis(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-6-trimethylsilylpyren-1-yl]-trimethylsilane.

What is the SMILES notation for [3,8-bis(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-6-trimethylsilylpyren-1-yl]-trimethylsilane?

The canonical SMILES for [3,8-bis(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-6-trimethylsilylpyren-1-yl]-trimethylsilane is C[Si](C)(C)c1cc(-c2ccc3c4c(cccc24)-c2ccccc2O3)c2ccc3c([Si](C)(C)C)cc(-c4ccc5c6c(cccc46)-c4ccccc4O5)c4ccc1c2c43.

What is the InChIKey of [3,8-bis(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-6-trimethylsilylpyren-1-yl]-trimethylsilane?

The InChIKey is LTRFGIKKUKRCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42O2Si2/c1-57(2,3)49-29-43(31-25-27-47-51-35(31)15-11-17-37(51)33-13-7-9-19-45(33)55-47)39-22-24-42-50(58(4,5)6)30-44(40-21-23-41(49)53(39)54(40)42)32-26-28-48-52-36(32)16-12-18-38(52)34-14-8-10-20-46(34)56-48/h7-30H,1-6H3.

What are the key properties of [3,8-bis(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-6-trimethylsilylpyren-1-yl]-trimethylsilane?

[3,8-bis(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-6-trimethylsilylpyren-1-yl]-trimethylsilane has a molecular weight of 779.10 g/mol, XLogP of 14.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [3,8-bis(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-6-trimethylsilylpyren-1-yl]-trimethylsilane is sourced from PubChem (CID 140778864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).