[13-(3-dibenzothiophen-2-ylcarbazol-9-yl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-phenylsilane

C74H49NSSi — CID 164844943

About [13-(3-dibenzothiophen-2-ylcarbazol-9-yl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-phenylsilane

[13-(3-dibenzothiophen-2-ylcarbazol-9-yl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-phenylsilane (PubChem CID 164844943) has the molecular formula C74H49NSSi and a molecular weight of 1022.43 g/mol. Its IUPAC name is [13-(3-dibenzothiophen-2-ylcarbazol-9-yl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-phenylsilane.

Molecular Properties

• Compound Name: [13-(3-dibenzothiophen-2-ylcarbazol-9-yl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-phenylsilane
• PubChem CID: 164844943
• Molecular Formula: C74H49NSSi
• Molecular Weight: 1022.43 g/mol
• Exact Mass: 1021.40
• IUPAC Name: [13-(3-dibenzothiophen-2-ylcarbazol-9-yl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-phenylsilane
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc([Si](c3ccccc3)(c3cccc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3)c3cccc4c3C3c5ccccc5C4c4cccc(-n5c6ccccc6c6cc(-c7ccc8sc9ccccc9c8c7)ccc65)c43)c2)c([2H])c1[2H]
• InChI: InChI=1S/C74H49NSSi/c1-4-20-48(21-5-1)50-24-16-28-55(44-50)77(54-26-8-3-9-27-54,56-29-17-25-51(45-56)49-22-6-2-7-23-49)70-39-19-35-62-71-59-32-10-11-33-60(59)74(73(62)70)72-61(71)34-18-37-67(72)75-65-36-14-12-30-57(65)63-46-52(40-42-66(63)75)53-41-43-69-64(47-53)58-31-13-15-38-68(58)76-69/h1-47,71,74H/i1D,2D,4D,5D,6D,7D,20D,21D,22D,23D
• InChIKey: SKWDSBQGRMVINC-WNXBAAANSA-N
• XLogP: 16.52
• TPSA: 4.93 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1022.43
LogP ≤ 5	16.52
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-(3-dibenzothiophen-2-ylcarbazol-9-yl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-phenylsilane?

The IUPAC name of [13-(3-dibenzothiophen-2-ylcarbazol-9-yl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-phenylsilane (CID 164844943) is [13-(3-dibenzothiophen-2-ylcarbazol-9-yl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-phenylsilane.

What is the SMILES notation for [13-(3-dibenzothiophen-2-ylcarbazol-9-yl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-phenylsilane?

The canonical SMILES for [13-(3-dibenzothiophen-2-ylcarbazol-9-yl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-phenylsilane is [2H]c1c([2H])c([2H])c(-c2cccc([Si](c3ccccc3)(c3cccc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3)c3cccc4c3C3c5ccccc5C4c4cccc(-n5c6ccccc6c6cc(-c7ccc8sc9ccccc9c8c7)ccc65)c43)c2)c([2H])c1[2H].

What is the InChIKey of [13-(3-dibenzothiophen-2-ylcarbazol-9-yl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-phenylsilane?

The InChIKey is SKWDSBQGRMVINC-WNXBAAANSA-N. The full InChI is InChI=1S/C74H49NSSi/c1-4-20-48(21-5-1)50-24-16-28-55(44-50)77(54-26-8-3-9-27-54,56-29-17-25-51(45-56)49-22-6-2-7-23-49)70-39-19-35-62-71-59-32-10-11-33-60(59)74(73(62)70)72-61(71)34-18-37-67(72)75-65-36-14-12-30-57(65)63-46-52(40-42-66(63)75)53-41-43-69-64(47-53)58-31-13-15-38-68(58)76-69/h1-47,71,74H/i1D,2D,4D,5D,6D,7D,20D,21D,22D,23D.

What are the key properties of [13-(3-dibenzothiophen-2-ylcarbazol-9-yl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-phenylsilane?

[13-(3-dibenzothiophen-2-ylcarbazol-9-yl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-phenylsilane has a molecular weight of 1022.43 g/mol, XLogP of 16.52, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [13-(3-dibenzothiophen-2-ylcarbazol-9-yl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-phenylsilane is sourced from PubChem (CID 164844943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).