3-[1,3-ditert-butyl-4,4-dimethyl-2-[oxosilylidene(phenyl)methyl]-1,3,2λ5,4-diazaphosphasiletidin-2-ylidene]-N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptan-2-imine

C36H54N3OPSi2 — CID 132534278

About 3-[1,3-ditert-butyl-4,4-dimethyl-2-[oxosilylidene(phenyl)methyl]-1,3,2λ5,4-diazaphosphasiletidin-2-ylidene]-N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptan-2-imine

3-[1,3-ditert-butyl-4,4-dimethyl-2-[oxosilylidene(phenyl)methyl]-1,3,2λ5,4-diazaphosphasiletidin-2-ylidene]-N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptan-2-imine (PubChem CID 132534278) has the molecular formula C36H54N3OPSi2 and a molecular weight of 631.99 g/mol. Its IUPAC name is 3-[1,3-ditert-butyl-4,4-dimethyl-2-[oxosilylidene(phenyl)methyl]-1,3,2λ5,4-diazaphosphasiletidin-2-ylidene]-N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptan-2-imine.

Molecular Properties

• Compound Name: 3-[1,3-ditert-butyl-4,4-dimethyl-2-[oxosilylidene(phenyl)methyl]-1,3,2λ5,4-diazaphosphasiletidin-2-ylidene]-N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptan-2-imine
• PubChem CID: 132534278
• Molecular Formula: C36H54N3OPSi2
• Molecular Weight: 631.99 g/mol
• Exact Mass: 631.35
• IUPAC Name: 3-[1,3-ditert-butyl-4,4-dimethyl-2-[oxosilylidene(phenyl)methyl]-1,3,2λ5,4-diazaphosphasiletidin-2-ylidene]-N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptan-2-imine
• SMILES: CC(C)c1cccc(C(C)C)c1/N=C1/C(=P2(C(=[Si]=O)c3ccccc3)N(C(C)(C)C)[Si](C)(C)N2C(C)(C)C)C2CCC1C2
• InChI: InChI=1S/C36H54N3OPSi2/c1-24(2)29-19-16-20-30(25(3)4)32(29)37-31-27-21-22-28(23-27)33(31)41(34(42-40)26-17-14-13-15-18-26)38(35(5,6)7)43(11,12)39(41)36(8,9)10/h13-20,24-25,27-28H,21-23H2,1-12H3/b37-31+
• InChIKey: XXKNFJIWJRAKQJ-USLOJTSYSA-N
• XLogP: 9.60
• TPSA: 35.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.99
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-ditert-butyl-4,4-dimethyl-2-[oxosilylidene(phenyl)methyl]-1,3,2λ5,4-diazaphosphasiletidin-2-ylidene]-N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptan-2-imine?

The IUPAC name of 3-[1,3-ditert-butyl-4,4-dimethyl-2-[oxosilylidene(phenyl)methyl]-1,3,2λ5,4-diazaphosphasiletidin-2-ylidene]-N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptan-2-imine (CID 132534278) is 3-[1,3-ditert-butyl-4,4-dimethyl-2-[oxosilylidene(phenyl)methyl]-1,3,2λ5,4-diazaphosphasiletidin-2-ylidene]-N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptan-2-imine.

What is the SMILES notation for 3-[1,3-ditert-butyl-4,4-dimethyl-2-[oxosilylidene(phenyl)methyl]-1,3,2λ5,4-diazaphosphasiletidin-2-ylidene]-N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptan-2-imine?

The canonical SMILES for 3-[1,3-ditert-butyl-4,4-dimethyl-2-[oxosilylidene(phenyl)methyl]-1,3,2λ5,4-diazaphosphasiletidin-2-ylidene]-N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptan-2-imine is CC(C)c1cccc(C(C)C)c1/N=C1/C(=P2(C(=[Si]=O)c3ccccc3)N(C(C)(C)C)[Si](C)(C)N2C(C)(C)C)C2CCC1C2.

What is the InChIKey of 3-[1,3-ditert-butyl-4,4-dimethyl-2-[oxosilylidene(phenyl)methyl]-1,3,2λ5,4-diazaphosphasiletidin-2-ylidene]-N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptan-2-imine?

The InChIKey is XXKNFJIWJRAKQJ-USLOJTSYSA-N. The full InChI is InChI=1S/C36H54N3OPSi2/c1-24(2)29-19-16-20-30(25(3)4)32(29)37-31-27-21-22-28(23-27)33(31)41(34(42-40)26-17-14-13-15-18-26)38(35(5,6)7)43(11,12)39(41)36(8,9)10/h13-20,24-25,27-28H,21-23H2,1-12H3/b37-31+.

What are the key properties of 3-[1,3-ditert-butyl-4,4-dimethyl-2-[oxosilylidene(phenyl)methyl]-1,3,2λ5,4-diazaphosphasiletidin-2-ylidene]-N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptan-2-imine?

3-[1,3-ditert-butyl-4,4-dimethyl-2-[oxosilylidene(phenyl)methyl]-1,3,2λ5,4-diazaphosphasiletidin-2-ylidene]-N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptan-2-imine has a molecular weight of 631.99 g/mol, XLogP of 9.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1,3-ditert-butyl-4,4-dimethyl-2-[oxosilylidene(phenyl)methyl]-1,3,2λ5,4-diazaphosphasiletidin-2-ylidene]-N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptan-2-imine is sourced from PubChem (CID 132534278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).