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

C50H34OSi — CID 164844636

About (13-dibenzofuran-2-yl-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-dibenzofuran-2-yl-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 164844636) has the molecular formula C50H34OSi and a molecular weight of 678.91 g/mol. Its IUPAC name is (13-dibenzofuran-2-yl-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-dibenzofuran-2-yl-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: 164844636
• Molecular Formula: C50H34OSi
• Molecular Weight: 678.91 g/mol
• Exact Mass: 678.24
• IUPAC Name: (13-dibenzofuran-2-yl-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(-c4ccc5oc6ccccc6c5c4)c32)cc1
• InChI: InChI=1S/C50H34OSi/c1-4-16-34(17-5-1)52(35-18-6-2-7-19-35,36-20-8-3-9-21-36)46-29-15-27-42-47-39-23-10-11-24-40(39)50(49(42)46)48-37(25-14-26-41(47)48)33-30-31-45-43(32-33)38-22-12-13-28-44(38)51-45/h1-32,47,50H
• InChIKey: LSQRBPWJVGCPBO-UHFFFAOYSA-N
• XLogP: 9.62
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.91
LogP ≤ 5	9.62
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-dibenzofuran-2-yl-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-dibenzofuran-2-yl-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 164844636) is (13-dibenzofuran-2-yl-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-dibenzofuran-2-yl-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-dibenzofuran-2-yl-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(-c4ccc5oc6ccccc6c5c4)c32)cc1.

What is the InChIKey of (13-dibenzofuran-2-yl-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 LSQRBPWJVGCPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34OSi/c1-4-16-34(17-5-1)52(35-18-6-2-7-19-35,36-20-8-3-9-21-36)46-29-15-27-42-47-39-23-10-11-24-40(39)50(49(42)46)48-37(25-14-26-41(47)48)33-30-31-45-43(32-33)38-22-12-13-28-44(38)51-45/h1-32,47,50H.

What are the key properties of (13-dibenzofuran-2-yl-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-dibenzofuran-2-yl-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 678.91 g/mol, XLogP of 9.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (13-dibenzofuran-2-yl-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 164844636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).