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

C60H40N2SSi — CID 176802991

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

(2,3,4,5,6-pentadeuteriophenyl)-phenyl-[2,3,5,6-tetradeuterio-4-[6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]silane (PubChem CID 176802991) has the molecular formula C60H40N2SSi and a molecular weight of 875.31 g/mol. Its IUPAC name is (2,3,4,5,6-pentadeuteriophenyl)-phenyl-[2,3,5,6-tetradeuterio-4-[6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]silane.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentadeuteriophenyl)-phenyl-[2,3,5,6-tetradeuterio-4-[6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]silane
• PubChem CID: 176802991
• Molecular Formula: C60H40N2SSi
• Molecular Weight: 875.31 g/mol
• Exact Mass: 874.43
• IUPAC Name: (2,3,4,5,6-pentadeuteriophenyl)-phenyl-[2,3,5,6-tetradeuterio-4-[6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]silane
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([Si](c3ccccc3)(c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c(-n4c5ccccc5c5cc(-n6c7c([2H])c([2H])c([2H])c([2H])c7c7c([2H])c([2H])c([2H])c([2H])c76)c6sc7ccccc7c6c54)c([2H])c3[2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C60H40N2SSi/c1-4-19-41(20-5-1)42-21-18-26-47(39-42)64(44-22-6-2-7-23-44,45-24-8-3-9-25-45)46-37-35-43(36-38-46)61-53-31-14-12-29-50(53)52-40-56(60-58(59(52)61)51-30-13-17-34-57(51)63-60)62-54-32-15-10-27-48(54)49-28-11-16-33-55(49)62/h1-40H/i1D,2D,4D,5D,6D,7D,10D,11D,15D,16D,18D,19D,20D,21D,22D,23D,26D,27D,28D,32D,33D,35D,36D,37D,38D,39D
• InChIKey: YBTIOZRVXBRGFE-BUNYSVKTSA-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	875.31
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 (2,3,4,5,6-pentadeuteriophenyl)-phenyl-[2,3,5,6-tetradeuterio-4-[6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]silane?

The IUPAC name of (2,3,4,5,6-pentadeuteriophenyl)-phenyl-[2,3,5,6-tetradeuterio-4-[6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]silane (CID 176802991) is (2,3,4,5,6-pentadeuteriophenyl)-phenyl-[2,3,5,6-tetradeuterio-4-[6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]silane.

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

The canonical SMILES for (2,3,4,5,6-pentadeuteriophenyl)-phenyl-[2,3,5,6-tetradeuterio-4-[6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]silane is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([Si](c3ccccc3)(c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c(-n4c5ccccc5c5cc(-n6c7c([2H])c([2H])c([2H])c([2H])c7c7c([2H])c([2H])c([2H])c([2H])c76)c6sc7ccccc7c6c54)c([2H])c3[2H])c2[2H])c([2H])c1[2H].

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

The InChIKey is YBTIOZRVXBRGFE-BUNYSVKTSA-N. The full InChI is InChI=1S/C60H40N2SSi/c1-4-19-41(20-5-1)42-21-18-26-47(39-42)64(44-22-6-2-7-23-44,45-24-8-3-9-25-45)46-37-35-43(36-38-46)61-53-31-14-12-29-50(53)52-40-56(60-58(59(52)61)51-30-13-17-34-57(51)63-60)62-54-32-15-10-27-48(54)49-28-11-16-33-55(49)62/h1-40H/i1D,2D,4D,5D,6D,7D,10D,11D,15D,16D,18D,19D,20D,21D,22D,23D,26D,27D,28D,32D,33D,35D,36D,37D,38D,39D.

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

(2,3,4,5,6-pentadeuteriophenyl)-phenyl-[2,3,5,6-tetradeuterio-4-[6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]silane has a molecular weight of 875.31 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 (2,3,4,5,6-pentadeuteriophenyl)-phenyl-[2,3,5,6-tetradeuterio-4-[6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]silane is sourced from PubChem (CID 176802991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).