2-benzyl-1,3-ditert-butyl-2-(1,3-ditert-butyl-2-chloro-1,3,2-diazasilol-2-yl)-1,3,2-diazasilole

C27H47ClN4Si2 — CID 11421020

About 2-benzyl-1,3-ditert-butyl-2-(1,3-ditert-butyl-2-chloro-1,3,2-diazasilol-2-yl)-1,3,2-diazasilole

2-benzyl-1,3-ditert-butyl-2-(1,3-ditert-butyl-2-chloro-1,3,2-diazasilol-2-yl)-1,3,2-diazasilole (PubChem CID 11421020) has the molecular formula C27H47ClN4Si2 and a molecular weight of 519.33 g/mol. Its IUPAC name is 2-benzyl-1,3-ditert-butyl-2-(1,3-ditert-butyl-2-chloro-1,3,2-diazasilol-2-yl)-1,3,2-diazasilole.

Molecular Properties

• Compound Name: 2-benzyl-1,3-ditert-butyl-2-(1,3-ditert-butyl-2-chloro-1,3,2-diazasilol-2-yl)-1,3,2-diazasilole
• PubChem CID: 11421020
• Molecular Formula: C27H47ClN4Si2
• Molecular Weight: 519.33 g/mol
• Exact Mass: 518.30
• IUPAC Name: 2-benzyl-1,3-ditert-butyl-2-(1,3-ditert-butyl-2-chloro-1,3,2-diazasilol-2-yl)-1,3,2-diazasilole
• SMILES: CC(C)(C)N1C=CN(C(C)(C)C)[Si]1(Cl)[Si]1(Cc2ccccc2)N(C(C)(C)C)C=CN1C(C)(C)C
• InChI: InChI=1S/C27H47ClN4Si2/c1-24(2,3)29-18-19-30(25(4,5)6)33(29,22-23-16-14-13-15-17-23)34(28)31(26(7,8)9)20-21-32(34)27(10,11)12/h13-21H,22H2,1-12H3
• InChIKey: KLCYZSJTQSZJQC-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.33
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,3-ditert-butyl-2-(1,3-ditert-butyl-2-chloro-1,3,2-diazasilol-2-yl)-1,3,2-diazasilole?

The IUPAC name of 2-benzyl-1,3-ditert-butyl-2-(1,3-ditert-butyl-2-chloro-1,3,2-diazasilol-2-yl)-1,3,2-diazasilole (CID 11421020) is 2-benzyl-1,3-ditert-butyl-2-(1,3-ditert-butyl-2-chloro-1,3,2-diazasilol-2-yl)-1,3,2-diazasilole.

What is the SMILES notation for 2-benzyl-1,3-ditert-butyl-2-(1,3-ditert-butyl-2-chloro-1,3,2-diazasilol-2-yl)-1,3,2-diazasilole?

The canonical SMILES for 2-benzyl-1,3-ditert-butyl-2-(1,3-ditert-butyl-2-chloro-1,3,2-diazasilol-2-yl)-1,3,2-diazasilole is CC(C)(C)N1C=CN(C(C)(C)C)[Si]1(Cl)[Si]1(Cc2ccccc2)N(C(C)(C)C)C=CN1C(C)(C)C.

What is the InChIKey of 2-benzyl-1,3-ditert-butyl-2-(1,3-ditert-butyl-2-chloro-1,3,2-diazasilol-2-yl)-1,3,2-diazasilole?

The InChIKey is KLCYZSJTQSZJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47ClN4Si2/c1-24(2,3)29-18-19-30(25(4,5)6)33(29,22-23-16-14-13-15-17-23)34(28)31(26(7,8)9)20-21-32(34)27(10,11)12/h13-21H,22H2,1-12H3.

What are the key properties of 2-benzyl-1,3-ditert-butyl-2-(1,3-ditert-butyl-2-chloro-1,3,2-diazasilol-2-yl)-1,3,2-diazasilole?

2-benzyl-1,3-ditert-butyl-2-(1,3-ditert-butyl-2-chloro-1,3,2-diazasilol-2-yl)-1,3,2-diazasilole has a molecular weight of 519.33 g/mol, XLogP of 6.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-1,3-ditert-butyl-2-(1,3-ditert-butyl-2-chloro-1,3,2-diazasilol-2-yl)-1,3,2-diazasilole is sourced from PubChem (CID 11421020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).