[13-(2-dibenzothiophen-3-ylphenyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-triphenylsilane

C56H38SSi — CID 164845000

About [13-(2-dibenzothiophen-3-ylphenyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-triphenylsilane

[13-(2-dibenzothiophen-3-ylphenyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-triphenylsilane (PubChem CID 164845000) has the molecular formula C56H38SSi and a molecular weight of 771.07 g/mol. Its IUPAC name is [13-(2-dibenzothiophen-3-ylphenyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [13-(2-dibenzothiophen-3-ylphenyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-triphenylsilane
• PubChem CID: 164845000
• Molecular Formula: C56H38SSi
• Molecular Weight: 771.07 g/mol
• Exact Mass: 770.25
• IUPAC Name: [13-(2-dibenzothiophen-3-ylphenyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-triphenylsilane
• SMILES: c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc3c2C2c4ccccc4C3c3cccc(-c4ccccc4-c4ccc5c(c4)sc4ccccc45)c32)cc1
• InChI: InChI=1S/C56H38SSi/c1-4-18-38(19-5-1)58(39-20-6-2-7-21-39,40-22-8-3-9-23-40)52-33-17-31-49-53-46-27-12-13-28-47(46)56(55(49)52)54-45(29-16-30-48(53)54)42-25-11-10-24-41(42)37-34-35-44-43-26-14-15-32-50(43)57-51(44)36-37/h1-36,53,56H
• InChIKey: WMMOIAXTDKXHCE-UHFFFAOYSA-N
• XLogP: 11.75
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.07
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [13-(2-dibenzothiophen-3-ylphenyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-triphenylsilane?

The IUPAC name of [13-(2-dibenzothiophen-3-ylphenyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-triphenylsilane (CID 164845000) is [13-(2-dibenzothiophen-3-ylphenyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-triphenylsilane.

What is the SMILES notation for [13-(2-dibenzothiophen-3-ylphenyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-triphenylsilane?

The canonical SMILES for [13-(2-dibenzothiophen-3-ylphenyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-triphenylsilane is c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc3c2C2c4ccccc4C3c3cccc(-c4ccccc4-c4ccc5c(c4)sc4ccccc45)c32)cc1.

What is the InChIKey of [13-(2-dibenzothiophen-3-ylphenyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-triphenylsilane?

The InChIKey is WMMOIAXTDKXHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38SSi/c1-4-18-38(19-5-1)58(39-20-6-2-7-21-39,40-22-8-3-9-23-40)52-33-17-31-49-53-46-27-12-13-28-47(46)56(55(49)52)54-45(29-16-30-48(53)54)42-25-11-10-24-41(42)37-34-35-44-43-26-14-15-32-50(43)57-51(44)36-37/h1-36,53,56H.

What are the key properties of [13-(2-dibenzothiophen-3-ylphenyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-triphenylsilane?

[13-(2-dibenzothiophen-3-ylphenyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-triphenylsilane has a molecular weight of 771.07 g/mol, XLogP of 11.75, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [13-(2-dibenzothiophen-3-ylphenyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-triphenylsilane is sourced from PubChem (CID 164845000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).