[3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-2,4,5,6-tetradeuteriophenyl]-(3-methylphenyl)-phenyl-[2,3,4,6-tetradeuterio-5-(trideuteriomethyl)phenyl]silane

C53H39N5Si — CID 176751578

About [3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-2,4,5,6-tetradeuteriophenyl]-(3-methylphenyl)-phenyl-[2,3,4,6-tetradeuterio-5-(trideuteriomethyl)phenyl]silane

[3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-2,4,5,6-tetradeuteriophenyl]-(3-methylphenyl)-phenyl-[2,3,4,6-tetradeuterio-5-(trideuteriomethyl)phenyl]silane (PubChem CID 176751578) has the molecular formula C53H39N5Si and a molecular weight of 801.18 g/mol. Its IUPAC name is [3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-2,4,5,6-tetradeuteriophenyl]-(3-methylphenyl)-phenyl-[2,3,4,6-tetradeuterio-5-(trideuteriomethyl)phenyl]silane.

Molecular Properties

• Compound Name: [3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-2,4,5,6-tetradeuteriophenyl]-(3-methylphenyl)-phenyl-[2,3,4,6-tetradeuterio-5-(trideuteriomethyl)phenyl]silane
• PubChem CID: 176751578
• Molecular Formula: C53H39N5Si
• Molecular Weight: 801.18 g/mol
• Exact Mass: 800.47
• IUPAC Name: [3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-2,4,5,6-tetradeuteriophenyl]-(3-methylphenyl)-phenyl-[2,3,4,6-tetradeuterio-5-(trideuteriomethyl)phenyl]silane
• SMILES: [2H]c1c([2H])c(-c2nc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)nc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)n2)c([2H])c([Si](c2ccccc2)(c2cccc(C)c2)c2c([2H])c([2H])c([2H])c(C([2H])([2H])[2H])c2[2H])c1[2H]
• InChI: InChI=1S/C53H39N5Si/c1-36-17-14-22-40(33-36)59(39-20-4-3-5-21-39,41-23-15-18-37(2)34-41)42-24-16-19-38(35-42)51-54-52(57-47-29-10-6-25-43(47)44-26-7-11-30-48(44)57)56-53(55-51)58-49-31-12-8-27-45(49)46-28-9-13-32-50(46)58/h3-35H,1-2H3/i1D3,6D,7D,8D,9D,10D,11D,12D,13D,14D,16D,17D,19D,22D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,35D
• InChIKey: ROONONZFNMWJPS-PBZYZJKBSA-N
• XLogP: 9.73
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.18
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 [3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-2,4,5,6-tetradeuteriophenyl]-(3-methylphenyl)-phenyl-[2,3,4,6-tetradeuterio-5-(trideuteriomethyl)phenyl]silane?

The IUPAC name of [3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-2,4,5,6-tetradeuteriophenyl]-(3-methylphenyl)-phenyl-[2,3,4,6-tetradeuterio-5-(trideuteriomethyl)phenyl]silane (CID 176751578) is [3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-2,4,5,6-tetradeuteriophenyl]-(3-methylphenyl)-phenyl-[2,3,4,6-tetradeuterio-5-(trideuteriomethyl)phenyl]silane.

What is the SMILES notation for [3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-2,4,5,6-tetradeuteriophenyl]-(3-methylphenyl)-phenyl-[2,3,4,6-tetradeuterio-5-(trideuteriomethyl)phenyl]silane?

The canonical SMILES for [3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-2,4,5,6-tetradeuteriophenyl]-(3-methylphenyl)-phenyl-[2,3,4,6-tetradeuterio-5-(trideuteriomethyl)phenyl]silane is [2H]c1c([2H])c(-c2nc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)nc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)n2)c([2H])c([Si](c2ccccc2)(c2cccc(C)c2)c2c([2H])c([2H])c([2H])c(C([2H])([2H])[2H])c2[2H])c1[2H].

What is the InChIKey of [3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-2,4,5,6-tetradeuteriophenyl]-(3-methylphenyl)-phenyl-[2,3,4,6-tetradeuterio-5-(trideuteriomethyl)phenyl]silane?

The InChIKey is ROONONZFNMWJPS-PBZYZJKBSA-N. The full InChI is InChI=1S/C53H39N5Si/c1-36-17-14-22-40(33-36)59(39-20-4-3-5-21-39,41-23-15-18-37(2)34-41)42-24-16-19-38(35-42)51-54-52(57-47-29-10-6-25-43(47)44-26-7-11-30-48(44)57)56-53(55-51)58-49-31-12-8-27-45(49)46-28-9-13-32-50(46)58/h3-35H,1-2H3/i1D3,6D,7D,8D,9D,10D,11D,12D,13D,14D,16D,17D,19D,22D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,35D.

What are the key properties of [3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-2,4,5,6-tetradeuteriophenyl]-(3-methylphenyl)-phenyl-[2,3,4,6-tetradeuterio-5-(trideuteriomethyl)phenyl]silane?

[3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-2,4,5,6-tetradeuteriophenyl]-(3-methylphenyl)-phenyl-[2,3,4,6-tetradeuterio-5-(trideuteriomethyl)phenyl]silane has a molecular weight of 801.18 g/mol, XLogP of 9.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-2,4,5,6-tetradeuteriophenyl]-(3-methylphenyl)-phenyl-[2,3,4,6-tetradeuterio-5-(trideuteriomethyl)phenyl]silane is sourced from PubChem (CID 176751578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).