(13-dibenzothiophen-3-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

C50H34SSi — CID 164844823

About (13-dibenzothiophen-3-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-dibenzothiophen-3-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 164844823) has the molecular formula C50H34SSi and a molecular weight of 694.98 g/mol. Its IUPAC name is (13-dibenzothiophen-3-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-dibenzothiophen-3-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: 164844823
• Molecular Formula: C50H34SSi
• Molecular Weight: 694.98 g/mol
• Exact Mass: 694.22
• IUPAC Name: (13-dibenzothiophen-3-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(-c4ccc5c(c4)sc4ccccc45)c32)cc1
• InChI: InChI=1S/C50H34SSi/c1-4-16-34(17-5-1)52(35-18-6-2-7-19-35,36-20-8-3-9-21-36)46-29-15-27-43-47-40-23-10-11-24-41(40)50(49(43)46)48-37(25-14-26-42(47)48)33-30-31-39-38-22-12-13-28-44(38)51-45(39)32-33/h1-32,47,50H
• InChIKey: SYRJXVWWBSKRPR-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.98
LogP ≤ 5	10.09
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-3-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-dibenzothiophen-3-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 164844823) is (13-dibenzothiophen-3-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-dibenzothiophen-3-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-dibenzothiophen-3-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(-c4ccc5c(c4)sc4ccccc45)c32)cc1.

What is the InChIKey of (13-dibenzothiophen-3-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 SYRJXVWWBSKRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34SSi/c1-4-16-34(17-5-1)52(35-18-6-2-7-19-35,36-20-8-3-9-21-36)46-29-15-27-43-47-40-23-10-11-24-41(40)50(49(43)46)48-37(25-14-26-42(47)48)33-30-31-39-38-22-12-13-28-44(38)51-45(39)32-33/h1-32,47,50H.

What are the key properties of (13-dibenzothiophen-3-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-dibenzothiophen-3-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 694.98 g/mol, XLogP of 10.09, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (13-dibenzothiophen-3-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 164844823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).