[3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-bis(2,3,4,5,6-pentadeuteriophenyl)-phenylsilane

C51H35N5Si — CID 164843272

About [3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-bis(2,3,4,5,6-pentadeuteriophenyl)-phenylsilane

[3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-bis(2,3,4,5,6-pentadeuteriophenyl)-phenylsilane (PubChem CID 164843272) has the molecular formula C51H35N5Si and a molecular weight of 772.12 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]phenyl]-bis(2,3,4,5,6-pentadeuteriophenyl)-phenylsilane.

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]phenyl]-bis(2,3,4,5,6-pentadeuteriophenyl)-phenylsilane
• PubChem CID: 164843272
• Molecular Formula: C51H35N5Si
• Molecular Weight: 772.12 g/mol
• Exact Mass: 771.43
• IUPAC Name: [3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-bis(2,3,4,5,6-pentadeuteriophenyl)-phenylsilane
• SMILES: [2H]c1c([2H])c([2H])c([Si](c2ccccc2)(c2cccc(-c3nc(-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])c5c5c([2H])c([2H])c([2H])c([2H])c54)n3)c2)c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C51H35N5Si/c1-4-20-37(21-5-1)57(38-22-6-2-7-23-38,39-24-8-3-9-25-39)40-26-18-19-36(35-40)49-52-50(55-45-31-14-10-27-41(45)42-28-11-15-32-46(42)55)54-51(53-49)56-47-33-16-12-29-43(47)44-30-13-17-34-48(44)56/h1-35H/i1D,2D,4D,5D,6D,7D,10D,11D,12D,13D,14D,15D,16D,17D,20D,21D,22D,23D,27D,28D,29D,30D,31D,32D,33D,34D
• InChIKey: MZZBVCAAWVBQJO-FNSJUHSRSA-N
• XLogP: 9.11
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.12
LogP ≤ 5	9.11
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]phenyl]-bis(2,3,4,5,6-pentadeuteriophenyl)-phenylsilane?

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]phenyl]-bis(2,3,4,5,6-pentadeuteriophenyl)-phenylsilane (CID 164843272) is [3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-bis(2,3,4,5,6-pentadeuteriophenyl)-phenylsilane.

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]phenyl]-bis(2,3,4,5,6-pentadeuteriophenyl)-phenylsilane?

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]phenyl]-bis(2,3,4,5,6-pentadeuteriophenyl)-phenylsilane is [2H]c1c([2H])c([2H])c([Si](c2ccccc2)(c2cccc(-c3nc(-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])c5c5c([2H])c([2H])c([2H])c([2H])c54)n3)c2)c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([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]phenyl]-bis(2,3,4,5,6-pentadeuteriophenyl)-phenylsilane?

The InChIKey is MZZBVCAAWVBQJO-FNSJUHSRSA-N. The full InChI is InChI=1S/C51H35N5Si/c1-4-20-37(21-5-1)57(38-22-6-2-7-23-38,39-24-8-3-9-25-39)40-26-18-19-36(35-40)49-52-50(55-45-31-14-10-27-41(45)42-28-11-15-32-46(42)55)54-51(53-49)56-47-33-16-12-29-43(47)44-30-13-17-34-48(44)56/h1-35H/i1D,2D,4D,5D,6D,7D,10D,11D,12D,13D,14D,15D,16D,17D,20D,21D,22D,23D,27D,28D,29D,30D,31D,32D,33D,34D.

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]phenyl]-bis(2,3,4,5,6-pentadeuteriophenyl)-phenylsilane?

[3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-bis(2,3,4,5,6-pentadeuteriophenyl)-phenylsilane has a molecular weight of 772.12 g/mol, XLogP of 9.11, 7 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]phenyl]-bis(2,3,4,5,6-pentadeuteriophenyl)-phenylsilane is sourced from PubChem (CID 164843272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).