phenyl-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[2,3,4,6-tetradeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane

C42H39BO2Si — CID 177070182

About phenyl-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[2,3,4,6-tetradeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane

phenyl-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[2,3,4,6-tetradeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane (PubChem CID 177070182) has the molecular formula C42H39BO2Si and a molecular weight of 636.80 g/mol. Its IUPAC name is phenyl-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[2,3,4,6-tetradeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane.

Molecular Properties

• Compound Name: phenyl-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[2,3,4,6-tetradeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane
• PubChem CID: 177070182
• Molecular Formula: C42H39BO2Si
• Molecular Weight: 636.80 g/mol
• Exact Mass: 636.42
• IUPAC Name: phenyl-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[2,3,4,6-tetradeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([Si](c3ccccc3)(c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c(B4OC(C)(C)C(C)(C)O4)c3[2H])c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C42H39BO2Si/c1-41(2)42(3,4)45-43(44-41)36-19-14-22-40(31-36)46(37-20-12-7-13-21-37,38-27-23-34(24-28-38)32-15-8-5-9-16-32)39-29-25-35(26-30-39)33-17-10-6-11-18-33/h5-31H,1-4H3/i5D,6D,8D,9D,10D,11D,14D,15D,16D,17D,18D,19D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D
• InChIKey: LYWSCLAPRCGMRS-OSNAMXLESA-N
• XLogP: 6.70
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.80
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 phenyl-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[2,3,4,6-tetradeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane?

The IUPAC name of phenyl-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[2,3,4,6-tetradeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane (CID 177070182) is phenyl-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[2,3,4,6-tetradeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane.

What is the SMILES notation for phenyl-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[2,3,4,6-tetradeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane?

The canonical SMILES for phenyl-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[2,3,4,6-tetradeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([Si](c3ccccc3)(c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c(B4OC(C)(C)C(C)(C)O4)c3[2H])c([2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of phenyl-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[2,3,4,6-tetradeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane?

The InChIKey is LYWSCLAPRCGMRS-OSNAMXLESA-N. The full InChI is InChI=1S/C42H39BO2Si/c1-41(2)42(3,4)45-43(44-41)36-19-14-22-40(31-36)46(37-20-12-7-13-21-37,38-27-23-34(24-28-38)32-15-8-5-9-16-32)39-29-25-35(26-30-39)33-17-10-6-11-18-33/h5-31H,1-4H3/i5D,6D,8D,9D,10D,11D,14D,15D,16D,17D,18D,19D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D.

What are the key properties of phenyl-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[2,3,4,6-tetradeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane?

phenyl-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[2,3,4,6-tetradeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane has a molecular weight of 636.80 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[2,3,4,6-tetradeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane is sourced from PubChem (CID 177070182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).