tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[4-(11,12,16,17,18,19-hexadeuterio-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-6-[2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]silane

C63H41N5SSi — CID 177070152

About tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[4-(11,12,16,17,18,19-hexadeuterio-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-6-[2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]silane

tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[4-(11,12,16,17,18,19-hexadeuterio-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-6-[2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]silane (PubChem CID 177070152) has the molecular formula C63H41N5SSi and a molecular weight of 961.41 g/mol. Its IUPAC name is tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[4-(11,12,16,17,18,19-hexadeuterio-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-6-[2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]silane.

Molecular Properties

• Compound Name: tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[4-(11,12,16,17,18,19-hexadeuterio-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-6-[2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]silane
• PubChem CID: 177070152
• Molecular Formula: C63H41N5SSi
• Molecular Weight: 961.41 g/mol
• Exact Mass: 960.49
• IUPAC Name: tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[4-(11,12,16,17,18,19-hexadeuterio-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-6-[2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]silane
• SMILES: [2H]c1c([2H])c([2H])c([Si](c2c([2H])c([2H])c([2H])c([2H])c2[2H])(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c(-c3nc(-c4ccccc4-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)nc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c6c(sc7ccccc76)c([2H])c([2H])c54)n3)c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C63H41N5SSi/c1-4-22-43(23-5-1)70(44-24-6-2-7-25-44,45-26-8-3-9-27-45)46-28-20-21-42(41-46)61-64-62(50-32-13-18-37-55(50)67-52-34-15-10-29-47(52)48-30-11-16-35-53(48)67)66-63(65-61)68-54-36-17-12-31-49(54)59-56(68)39-40-58-60(59)51-33-14-19-38-57(51)69-58/h1-41H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,15D,16D,17D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,34D,35D,36D,39D,40D,41D
• InChIKey: VADJVFHQTPMMAG-LZIVIVKBSA-N
• XLogP: 13.15
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.41
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[4-(11,12,16,17,18,19-hexadeuterio-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-6-[2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]silane?

The IUPAC name of tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[4-(11,12,16,17,18,19-hexadeuterio-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-6-[2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]silane (CID 177070152) is tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[4-(11,12,16,17,18,19-hexadeuterio-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-6-[2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]silane.

What is the SMILES notation for tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[4-(11,12,16,17,18,19-hexadeuterio-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-6-[2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]silane?

The canonical SMILES for tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[4-(11,12,16,17,18,19-hexadeuterio-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-6-[2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]silane is [2H]c1c([2H])c([2H])c([Si](c2c([2H])c([2H])c([2H])c([2H])c2[2H])(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c(-c3nc(-c4ccccc4-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)nc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c6c(sc7ccccc76)c([2H])c([2H])c54)n3)c2[2H])c([2H])c1[2H].

What is the InChIKey of tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[4-(11,12,16,17,18,19-hexadeuterio-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-6-[2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]silane?

The InChIKey is VADJVFHQTPMMAG-LZIVIVKBSA-N. The full InChI is InChI=1S/C63H41N5SSi/c1-4-22-43(23-5-1)70(44-24-6-2-7-25-44,45-26-8-3-9-27-45)46-28-20-21-42(41-46)61-64-62(50-32-13-18-37-55(50)67-52-34-15-10-29-47(52)48-30-11-16-35-53(48)67)66-63(65-61)68-54-36-17-12-31-49(54)59-56(68)39-40-58-60(59)51-33-14-19-38-57(51)69-58/h1-41H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,15D,16D,17D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,34D,35D,36D,39D,40D,41D.

What are the key properties of tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[4-(11,12,16,17,18,19-hexadeuterio-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-6-[2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]silane?

tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[4-(11,12,16,17,18,19-hexadeuterio-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-6-[2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]silane has a molecular weight of 961.41 g/mol, XLogP of 13.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[4-(11,12,16,17,18,19-hexadeuterio-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-6-[2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]silane is sourced from PubChem (CID 177070152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).