Ditert-butyl-[[3-(ditert-butylphosphanylmethyl)-2H-1,3,2-benzodiazasilol-1-yl]methyl]phosphane

C₄₈H₉₂N₄P₄Si₂ — CID 139111762

About Ditert-butyl-[[3-(ditert-butylphosphanylmethyl)-2H-1,3,2-benzodiazasilol-1-yl]methyl]phosphane

Ditert-butyl-[[3-(ditert-butylphosphanylmethyl)-2H-1,3,2-benzodiazasilol-1-yl]methyl]phosphane (PubChem CID 139111762) has the molecular formula C₄₈H₉₂N₄P₄Si₂ and a molecular weight of 905.36 g/mol. Its IUPAC name is ditert-butyl-[[3-(ditert-butylphosphanylmethyl)-2H-1,3,2-benzodiazasilol-1-yl]methyl]phosphane.

Molecular Properties

• Compound Name: Ditert-butyl-[[3-(ditert-butylphosphanylmethyl)-2H-1,3,2-benzodiazasilol-1-yl]methyl]phosphane
• PubChem CID: 139111762
• Molecular Formula: C₄₈H₉₂N₄P₄Si₂
• Molecular Weight: 905.36 g/mol
• Exact Mass: 904.58
• IUPAC Name: ditert-butyl-[[3-(ditert-butylphosphanylmethyl)-2H-1,3,2-benzodiazasilol-1-yl]methyl]phosphane
• SMILES: CC(C)(C)P(CN1[SiH2]N(CP(C(C)(C)C)C(C)(C)C)c2ccccc21)C(C)(C)C.CC(C)(C)P(CN1[SiH2]N(CP(C(C)(C)C)C(C)(C)C)c2ccccc21)C(C)(C)C
• InChI: InChI=1S/2C24H46N2P2Si/c2*1-21(2,3)27(22(4,5)6)17-25-19-15-13-14-16-20(19)26(29-25)18-28(23(7,8)9)24(10,11)12/h2*13-16H,17-18,29H2,1-12H3
• InChIKey: IADACOMNLJOVQG-UHFFFAOYSA-N
• XLogP: 14.77
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.36
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ditert-butyl-[[3-(ditert-butylphosphanylmethyl)-2H-1,3,2-benzodiazasilol-1-yl]methyl]phosphane?

The IUPAC name of Ditert-butyl-[[3-(ditert-butylphosphanylmethyl)-2H-1,3,2-benzodiazasilol-1-yl]methyl]phosphane (CID 139111762) is ditert-butyl-[[3-(ditert-butylphosphanylmethyl)-2H-1,3,2-benzodiazasilol-1-yl]methyl]phosphane.

What is the SMILES notation for Ditert-butyl-[[3-(ditert-butylphosphanylmethyl)-2H-1,3,2-benzodiazasilol-1-yl]methyl]phosphane?

The canonical SMILES for Ditert-butyl-[[3-(ditert-butylphosphanylmethyl)-2H-1,3,2-benzodiazasilol-1-yl]methyl]phosphane is CC(C)(C)P(CN1[SiH2]N(CP(C(C)(C)C)C(C)(C)C)c2ccccc21)C(C)(C)C.CC(C)(C)P(CN1[SiH2]N(CP(C(C)(C)C)C(C)(C)C)c2ccccc21)C(C)(C)C.

What is the InChIKey of Ditert-butyl-[[3-(ditert-butylphosphanylmethyl)-2H-1,3,2-benzodiazasilol-1-yl]methyl]phosphane?

The InChIKey is IADACOMNLJOVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H46N2P2Si/c2*1-21(2,3)27(22(4,5)6)17-25-19-15-13-14-16-20(19)26(29-25)18-28(23(7,8)9)24(10,11)12/h2*13-16H,17-18,29H2,1-12H3.

What are the key properties of Ditert-butyl-[[3-(ditert-butylphosphanylmethyl)-2H-1,3,2-benzodiazasilol-1-yl]methyl]phosphane?

Ditert-butyl-[[3-(ditert-butylphosphanylmethyl)-2H-1,3,2-benzodiazasilol-1-yl]methyl]phosphane has a molecular weight of 905.36 g/mol, XLogP of 14.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Ditert-butyl-[[3-(ditert-butylphosphanylmethyl)-2H-1,3,2-benzodiazasilol-1-yl]methyl]phosphane is sourced from PubChem (CID 139111762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139111762 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.