(13-dibenzothiophen-1-yl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-(3,5-diphenylphenyl)-diphenylsilane

C62H42SSi — CID 164844738

About (13-dibenzothiophen-1-yl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-(3,5-diphenylphenyl)-diphenylsilane

(13-dibenzothiophen-1-yl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-(3,5-diphenylphenyl)-diphenylsilane (PubChem CID 164844738) has the molecular formula C62H42SSi and a molecular weight of 847.17 g/mol. Its IUPAC name is (13-dibenzothiophen-1-yl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-(3,5-diphenylphenyl)-diphenylsilane.

Molecular Properties

• Compound Name: (13-dibenzothiophen-1-yl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-(3,5-diphenylphenyl)-diphenylsilane
• PubChem CID: 164844738
• Molecular Formula: C62H42SSi
• Molecular Weight: 847.17 g/mol
• Exact Mass: 846.28
• IUPAC Name: (13-dibenzothiophen-1-yl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-(3,5-diphenylphenyl)-diphenylsilane
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc([Si](c3ccccc3)(c3ccccc3)c3cccc4c3C3c5ccccc5C4c4cccc(-c5cccc6sc7ccccc7c56)c43)c2)cc1
• InChI: InChI=1S/C62H42SSi/c1-5-20-41(21-6-1)43-38-44(42-22-7-2-8-23-42)40-47(39-43)64(45-24-9-3-10-25-45,46-26-11-4-12-27-46)57-37-19-34-54-58-48-28-13-14-29-51(48)62(61(54)57)60-50(31-17-33-53(58)60)49-32-18-36-56-59(49)52-30-15-16-35-55(52)63-56/h1-40,58,62H
• InChIKey: DWQCFJCFDGFLNB-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-dibenzothiophen-1-yl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-(3,5-diphenylphenyl)-diphenylsilane?

The IUPAC name of (13-dibenzothiophen-1-yl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-(3,5-diphenylphenyl)-diphenylsilane (CID 164844738) is (13-dibenzothiophen-1-yl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-(3,5-diphenylphenyl)-diphenylsilane.

What is the SMILES notation for (13-dibenzothiophen-1-yl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-(3,5-diphenylphenyl)-diphenylsilane?

The canonical SMILES for (13-dibenzothiophen-1-yl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-(3,5-diphenylphenyl)-diphenylsilane is c1ccc(-c2cc(-c3ccccc3)cc([Si](c3ccccc3)(c3ccccc3)c3cccc4c3C3c5ccccc5C4c4cccc(-c5cccc6sc7ccccc7c56)c43)c2)cc1.

What is the InChIKey of (13-dibenzothiophen-1-yl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-(3,5-diphenylphenyl)-diphenylsilane?

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

What are the key properties of (13-dibenzothiophen-1-yl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-(3,5-diphenylphenyl)-diphenylsilane?

(13-dibenzothiophen-1-yl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-(3,5-diphenylphenyl)-diphenylsilane 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-dibenzothiophen-1-yl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-(3,5-diphenylphenyl)-diphenylsilane is sourced from PubChem (CID 164844738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).