14-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-5-naphthalen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene

C40H28OSi — CID 153454251

About 14-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-5-naphthalen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene

14-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-5-naphthalen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene (PubChem CID 153454251) has the molecular formula C40H28OSi and a molecular weight of 552.75 g/mol. Its IUPAC name is 14-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-5-naphthalen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene.

Molecular Properties

• Compound Name: 14-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-5-naphthalen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
• PubChem CID: 153454251
• Molecular Formula: C40H28OSi
• Molecular Weight: 552.75 g/mol
• Exact Mass: 552.19
• IUPAC Name: 14-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-5-naphthalen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
• SMILES: C[Si]1(C)c2ccccc2-c2ccc(-c3ccc4c5c(cccc35)Oc3cc(-c5cccc6ccccc56)ccc3-4)cc21
• InChI: InChI=1S/C40H28OSi/c1-42(2)38-16-6-5-12-32(38)33-20-18-27(24-39(33)42)30-21-22-35-31-19-17-26(29-13-7-10-25-9-3-4-11-28(25)29)23-37(31)41-36-15-8-14-34(30)40(35)36/h3-24H,1-2H3
• InChIKey: YZHZUOIBURVNBD-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.75
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-5-naphthalen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene?

The IUPAC name of 14-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-5-naphthalen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene (CID 153454251) is 14-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-5-naphthalen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene.

What is the SMILES notation for 14-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-5-naphthalen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene?

The canonical SMILES for 14-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-5-naphthalen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene is C[Si]1(C)c2ccccc2-c2ccc(-c3ccc4c5c(cccc35)Oc3cc(-c5cccc6ccccc56)ccc3-4)cc21.

What is the InChIKey of 14-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-5-naphthalen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene?

The InChIKey is YZHZUOIBURVNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28OSi/c1-42(2)38-16-6-5-12-32(38)33-20-18-27(24-39(33)42)30-21-22-35-31-19-17-26(29-13-7-10-25-9-3-4-11-28(25)29)23-37(31)41-36-15-8-14-34(30)40(35)36/h3-24H,1-2H3.

What are the key properties of 14-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-5-naphthalen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene?

14-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-5-naphthalen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene has a molecular weight of 552.75 g/mol, XLogP of 9.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-5-naphthalen-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene is sourced from PubChem (CID 153454251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).