diphenyl-(3-phenylphenyl)-[2,3,4,6-tetradeuterio-5-[6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]silane

C60H40N2SSi — CID 176802853

About diphenyl-(3-phenylphenyl)-[2,3,4,6-tetradeuterio-5-[6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]silane

diphenyl-(3-phenylphenyl)-[2,3,4,6-tetradeuterio-5-[6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]silane (PubChem CID 176802853) has the molecular formula C60H40N2SSi and a molecular weight of 861.22 g/mol. Its IUPAC name is diphenyl-(3-phenylphenyl)-[2,3,4,6-tetradeuterio-5-[6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]silane.

Molecular Properties

• Compound Name: diphenyl-(3-phenylphenyl)-[2,3,4,6-tetradeuterio-5-[6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]silane
• PubChem CID: 176802853
• Molecular Formula: C60H40N2SSi
• Molecular Weight: 861.22 g/mol
• Exact Mass: 860.34
• IUPAC Name: diphenyl-(3-phenylphenyl)-[2,3,4,6-tetradeuterio-5-[6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]silane
• SMILES: [2H]c1c([2H])c(-n2c3ccccc3c3cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c4sc5ccccc5c4c32)c([2H])c([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3ccccc3)c2)c1[2H]
• InChI: InChI=1S/C60H40N2SSi/c1-4-20-41(21-5-1)42-22-18-28-46(38-42)64(44-24-6-2-7-25-44,45-26-8-3-9-27-45)47-29-19-23-43(39-47)61-53-34-14-12-32-50(53)52-40-56(60-58(59(52)61)51-33-13-17-37-57(51)63-60)62-54-35-15-10-30-48(54)49-31-11-16-36-55(49)62/h1-40H/i10D,11D,15D,16D,19D,23D,29D,30D,31D,35D,36D,39D
• InChIKey: UYPBEKYVLWELCJ-DKAKXYKQSA-N
• XLogP: 13.29
• TPSA: 9.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.22
LogP ≤ 5	13.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 diphenyl-(3-phenylphenyl)-[2,3,4,6-tetradeuterio-5-[6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]silane?

The IUPAC name of diphenyl-(3-phenylphenyl)-[2,3,4,6-tetradeuterio-5-[6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]silane (CID 176802853) is diphenyl-(3-phenylphenyl)-[2,3,4,6-tetradeuterio-5-[6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]silane.

What is the SMILES notation for diphenyl-(3-phenylphenyl)-[2,3,4,6-tetradeuterio-5-[6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]silane?

The canonical SMILES for diphenyl-(3-phenylphenyl)-[2,3,4,6-tetradeuterio-5-[6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]silane is [2H]c1c([2H])c(-n2c3ccccc3c3cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c4sc5ccccc5c4c32)c([2H])c([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3ccccc3)c2)c1[2H].

What is the InChIKey of diphenyl-(3-phenylphenyl)-[2,3,4,6-tetradeuterio-5-[6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]silane?

The InChIKey is UYPBEKYVLWELCJ-DKAKXYKQSA-N. The full InChI is InChI=1S/C60H40N2SSi/c1-4-20-41(21-5-1)42-22-18-28-46(38-42)64(44-24-6-2-7-25-44,45-26-8-3-9-27-45)47-29-19-23-43(39-47)61-53-34-14-12-32-50(53)52-40-56(60-58(59(52)61)51-33-13-17-37-57(51)63-60)62-54-35-15-10-30-48(54)49-31-11-16-36-55(49)62/h1-40H/i10D,11D,15D,16D,19D,23D,29D,30D,31D,35D,36D,39D.

What are the key properties of diphenyl-(3-phenylphenyl)-[2,3,4,6-tetradeuterio-5-[6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]silane?

diphenyl-(3-phenylphenyl)-[2,3,4,6-tetradeuterio-5-[6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]silane has a molecular weight of 861.22 g/mol, XLogP of 13.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for diphenyl-(3-phenylphenyl)-[2,3,4,6-tetradeuterio-5-[6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]silane is sourced from PubChem (CID 176802853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).