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

C68H45NSSi — CID 164844627

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

[13-(9-dibenzothiophen-2-ylcarbazol-4-yl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-diphenyl-(3-phenylphenyl)silane (PubChem CID 164844627) has the molecular formula C68H45NSSi and a molecular weight of 936.27 g/mol. Its IUPAC name is [13-(9-dibenzothiophen-2-ylcarbazol-4-yl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-diphenyl-(3-phenylphenyl)silane.

Molecular Properties

• Compound Name: [13-(9-dibenzothiophen-2-ylcarbazol-4-yl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-diphenyl-(3-phenylphenyl)silane
• PubChem CID: 164844627
• Molecular Formula: C68H45NSSi
• Molecular Weight: 936.27 g/mol
• Exact Mass: 935.30
• IUPAC Name: [13-(9-dibenzothiophen-2-ylcarbazol-4-yl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-diphenyl-(3-phenylphenyl)silane
• SMILES: c1ccc(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3cccc4c3C3c5ccccc5C4c4cccc(-c5cccc6c5c5ccccc5n6-c5ccc6sc7ccccc7c6c5)c43)c2)cc1
• InChI: InChI=1S/C68H45NSSi/c1-4-20-44(21-5-1)45-22-16-27-49(42-45)71(47-23-6-2-7-24-47,48-25-8-3-9-26-48)63-39-19-35-57-64-51-29-10-11-30-54(51)68(67(57)63)66-53(32-17-34-56(64)66)52-33-18-37-60-65(52)55-31-12-14-36-59(55)69(60)46-40-41-62-58(43-46)50-28-13-15-38-61(50)70-62/h1-43,64,68H
• InChIKey: DQSMAULSIYOHOJ-UHFFFAOYSA-N
• XLogP: 14.85
• TPSA: 4.93 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.27
LogP ≤ 5	14.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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

The IUPAC name of [13-(9-dibenzothiophen-2-ylcarbazol-4-yl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-diphenyl-(3-phenylphenyl)silane (CID 164844627) is [13-(9-dibenzothiophen-2-ylcarbazol-4-yl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-diphenyl-(3-phenylphenyl)silane.

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

The canonical SMILES for [13-(9-dibenzothiophen-2-ylcarbazol-4-yl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-diphenyl-(3-phenylphenyl)silane is c1ccc(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3cccc4c3C3c5ccccc5C4c4cccc(-c5cccc6c5c5ccccc5n6-c5ccc6sc7ccccc7c6c5)c43)c2)cc1.

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

The InChIKey is DQSMAULSIYOHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H45NSSi/c1-4-20-44(21-5-1)45-22-16-27-49(42-45)71(47-23-6-2-7-24-47,48-25-8-3-9-26-48)63-39-19-35-57-64-51-29-10-11-30-54(51)68(67(57)63)66-53(32-17-34-56(64)66)52-33-18-37-60-65(52)55-31-12-14-36-59(55)69(60)46-40-41-62-58(43-46)50-28-13-15-38-61(50)70-62/h1-43,64,68H.

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

[13-(9-dibenzothiophen-2-ylcarbazol-4-yl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-diphenyl-(3-phenylphenyl)silane has a molecular weight of 936.27 g/mol, XLogP of 14.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [13-(9-dibenzothiophen-2-ylcarbazol-4-yl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]-diphenyl-(3-phenylphenyl)silane is sourced from PubChem (CID 164844627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).