bis(2,3,4,5,6-pentadeuteriophenyl)-phenyl-[2,3,4,6-tetradeuterio-5-[5-deuterio-2,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)pyrimidin-4-yl]phenyl]silane

C52H36N4Si — CID 164843238

About bis(2,3,4,5,6-pentadeuteriophenyl)-phenyl-[2,3,4,6-tetradeuterio-5-[5-deuterio-2,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)pyrimidin-4-yl]phenyl]silane

bis(2,3,4,5,6-pentadeuteriophenyl)-phenyl-[2,3,4,6-tetradeuterio-5-[5-deuterio-2,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)pyrimidin-4-yl]phenyl]silane (PubChem CID 164843238) has the molecular formula C52H36N4Si and a molecular weight of 776.16 g/mol. Its IUPAC name is bis(2,3,4,5,6-pentadeuteriophenyl)-phenyl-[2,3,4,6-tetradeuterio-5-[5-deuterio-2,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)pyrimidin-4-yl]phenyl]silane.

Molecular Properties

• Compound Name: bis(2,3,4,5,6-pentadeuteriophenyl)-phenyl-[2,3,4,6-tetradeuterio-5-[5-deuterio-2,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)pyrimidin-4-yl]phenyl]silane
• PubChem CID: 164843238
• Molecular Formula: C52H36N4Si
• Molecular Weight: 776.16 g/mol
• Exact Mass: 775.47
• IUPAC Name: bis(2,3,4,5,6-pentadeuteriophenyl)-phenyl-[2,3,4,6-tetradeuterio-5-[5-deuterio-2,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)pyrimidin-4-yl]phenyl]silane
• SMILES: [2H]c1c(-c2c([2H])c([2H])c([2H])c([Si](c3ccccc3)(c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])nc(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)nc1-n1c2c([2H])c([2H])c([2H])c([2H])c2c2c([2H])c([2H])c([2H])c([2H])c21
• InChI: InChI=1S/C52H36N4Si/c1-4-20-38(21-5-1)57(39-22-6-2-7-23-39,40-24-8-3-9-25-40)41-26-18-19-37(35-41)46-36-51(55-47-31-14-10-27-42(47)43-28-11-15-32-48(43)55)54-52(53-46)56-49-33-16-12-29-44(49)45-30-13-17-34-50(45)56/h1-36H/i1D,2D,4D,5D,6D,7D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,26D,27D,28D,29D,30D,31D,32D,33D,34D,35D,36D
• InChIKey: DIBMXCYUFNGWFM-DEZIYLQFSA-N
• XLogP: 9.72
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.16
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 bis(2,3,4,5,6-pentadeuteriophenyl)-phenyl-[2,3,4,6-tetradeuterio-5-[5-deuterio-2,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)pyrimidin-4-yl]phenyl]silane?

The IUPAC name of bis(2,3,4,5,6-pentadeuteriophenyl)-phenyl-[2,3,4,6-tetradeuterio-5-[5-deuterio-2,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)pyrimidin-4-yl]phenyl]silane (CID 164843238) is bis(2,3,4,5,6-pentadeuteriophenyl)-phenyl-[2,3,4,6-tetradeuterio-5-[5-deuterio-2,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)pyrimidin-4-yl]phenyl]silane.

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

The canonical SMILES for bis(2,3,4,5,6-pentadeuteriophenyl)-phenyl-[2,3,4,6-tetradeuterio-5-[5-deuterio-2,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)pyrimidin-4-yl]phenyl]silane is [2H]c1c(-c2c([2H])c([2H])c([2H])c([Si](c3ccccc3)(c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])nc(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)nc1-n1c2c([2H])c([2H])c([2H])c([2H])c2c2c([2H])c([2H])c([2H])c([2H])c21.

What is the InChIKey of bis(2,3,4,5,6-pentadeuteriophenyl)-phenyl-[2,3,4,6-tetradeuterio-5-[5-deuterio-2,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)pyrimidin-4-yl]phenyl]silane?

The InChIKey is DIBMXCYUFNGWFM-DEZIYLQFSA-N. The full InChI is InChI=1S/C52H36N4Si/c1-4-20-38(21-5-1)57(39-22-6-2-7-23-39,40-24-8-3-9-25-40)41-26-18-19-37(35-41)46-36-51(55-47-31-14-10-27-42(47)43-28-11-15-32-48(43)55)54-52(53-46)56-49-33-16-12-29-44(49)45-30-13-17-34-50(45)56/h1-36H/i1D,2D,4D,5D,6D,7D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,26D,27D,28D,29D,30D,31D,32D,33D,34D,35D,36D.

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

bis(2,3,4,5,6-pentadeuteriophenyl)-phenyl-[2,3,4,6-tetradeuterio-5-[5-deuterio-2,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)pyrimidin-4-yl]phenyl]silane has a molecular weight of 776.16 g/mol, XLogP of 9.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,3,4,5,6-pentadeuteriophenyl)-phenyl-[2,3,4,6-tetradeuterio-5-[5-deuterio-2,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)pyrimidin-4-yl]phenyl]silane is sourced from PubChem (CID 164843238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).