[13-(3-dibenzofuran-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

C56H38OSi — CID 164844655

About [13-(3-dibenzofuran-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-(3-dibenzofuran-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 164844655) has the molecular formula C56H38OSi and a molecular weight of 755.01 g/mol. Its IUPAC name is [13-(3-dibenzofuran-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-(3-dibenzofuran-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: 164844655
• Molecular Formula: C56H38OSi
• Molecular Weight: 755.01 g/mol
• Exact Mass: 754.27
• IUPAC Name: [13-(3-dibenzofuran-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(-c4cccc(-c5ccc6c(c5)oc5ccccc56)c4)c32)cc1
• InChI: InChI=1S/C56H38OSi/c1-4-19-40(20-5-1)58(41-21-6-2-7-22-41,42-23-8-3-9-24-42)52-32-16-30-49-53-46-26-10-11-27-47(46)56(55(49)52)54-43(28-15-29-48(53)54)39-18-14-17-37(35-39)38-33-34-45-44-25-12-13-31-50(44)57-51(45)36-38/h1-36,53,56H
• InChIKey: OMWVBCCZRGGNMA-UHFFFAOYSA-N
• XLogP: 11.28
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.01
LogP ≤ 5	11.28
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-(3-dibenzofuran-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-(3-dibenzofuran-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 164844655) is [13-(3-dibenzofuran-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-(3-dibenzofuran-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-(3-dibenzofuran-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(-c4cccc(-c5ccc6c(c5)oc5ccccc56)c4)c32)cc1.

What is the InChIKey of [13-(3-dibenzofuran-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 OMWVBCCZRGGNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38OSi/c1-4-19-40(20-5-1)58(41-21-6-2-7-22-41,42-23-8-3-9-24-42)52-32-16-30-49-53-46-26-10-11-27-47(46)56(55(49)52)54-43(28-15-29-48(53)54)39-18-14-17-37(35-39)38-33-34-45-44-25-12-13-31-50(44)57-51(45)36-38/h1-36,53,56H.

What are the key properties of [13-(3-dibenzofuran-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-(3-dibenzofuran-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 755.01 g/mol, XLogP of 11.28, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [13-(3-dibenzofuran-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 164844655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).