[13-(2-dibenzothiophen-2-ylphenyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-diphenyl-(4-phenylphenyl)silane

C62H42SSi — CID 164844821

About [13-(2-dibenzothiophen-2-ylphenyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-diphenyl-(4-phenylphenyl)silane

[13-(2-dibenzothiophen-2-ylphenyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-diphenyl-(4-phenylphenyl)silane (PubChem CID 164844821) has the molecular formula C62H42SSi and a molecular weight of 847.17 g/mol. Its IUPAC name is [13-(2-dibenzothiophen-2-ylphenyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-diphenyl-(4-phenylphenyl)silane.

Molecular Properties

• Compound Name: [13-(2-dibenzothiophen-2-ylphenyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-diphenyl-(4-phenylphenyl)silane
• PubChem CID: 164844821
• Molecular Formula: C62H42SSi
• Molecular Weight: 847.17 g/mol
• Exact Mass: 846.28
• IUPAC Name: [13-(2-dibenzothiophen-2-ylphenyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-diphenyl-(4-phenylphenyl)silane
• SMILES: c1ccc(-c2ccc([Si](c3ccccc3)(c3ccccc3)c3cccc4c3C3c5ccccc5C4c4cccc(-c5ccccc5-c5ccc6sc7ccccc7c6c5)c43)cc2)cc1
• InChI: InChI=1S/C62H42SSi/c1-4-18-41(19-5-1)42-34-37-46(38-35-42)64(44-20-6-2-7-21-44,45-22-8-3-9-23-45)58-33-17-31-54-59-51-27-12-13-28-52(51)62(61(54)58)60-50(29-16-30-53(59)60)48-25-11-10-24-47(48)43-36-39-57-55(40-43)49-26-14-15-32-56(49)63-57/h1-40,59,62H
• InChIKey: FWNFOBRXSGYNDS-UHFFFAOYSA-N
• XLogP: 13.42
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.17
LogP ≤ 5	13.42
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-2-ylphenyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-diphenyl-(4-phenylphenyl)silane?

The IUPAC name of [13-(2-dibenzothiophen-2-ylphenyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-diphenyl-(4-phenylphenyl)silane (CID 164844821) is [13-(2-dibenzothiophen-2-ylphenyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-diphenyl-(4-phenylphenyl)silane.

What is the SMILES notation for [13-(2-dibenzothiophen-2-ylphenyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-diphenyl-(4-phenylphenyl)silane?

The canonical SMILES for [13-(2-dibenzothiophen-2-ylphenyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-diphenyl-(4-phenylphenyl)silane is c1ccc(-c2ccc([Si](c3ccccc3)(c3ccccc3)c3cccc4c3C3c5ccccc5C4c4cccc(-c5ccccc5-c5ccc6sc7ccccc7c6c5)c43)cc2)cc1.

What is the InChIKey of [13-(2-dibenzothiophen-2-ylphenyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-diphenyl-(4-phenylphenyl)silane?

The InChIKey is FWNFOBRXSGYNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42SSi/c1-4-18-41(19-5-1)42-34-37-46(38-35-42)64(44-20-6-2-7-21-44,45-22-8-3-9-23-45)58-33-17-31-54-59-51-27-12-13-28-52(51)62(61(54)58)60-50(29-16-30-53(59)60)48-25-11-10-24-47(48)43-36-39-57-55(40-43)49-26-14-15-32-56(49)63-57/h1-40,59,62H.

What are the key properties of [13-(2-dibenzothiophen-2-ylphenyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-diphenyl-(4-phenylphenyl)silane?

[13-(2-dibenzothiophen-2-ylphenyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-diphenyl-(4-phenylphenyl)silane has a molecular weight of 847.17 g/mol, XLogP of 13.42, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [13-(2-dibenzothiophen-2-ylphenyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-diphenyl-(4-phenylphenyl)silane is sourced from PubChem (CID 164844821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).