1,3-ditert-butyl-2-iodo-2-phenyl-1,3,2-diazasilole

C16H25IN2Si — CID 101467931

IUPAC1,3-ditert-butyl-2-iodo-2-phenyl-1,3,2-diazasilole
SMILESCC(C)(C)N1C=CN(C(C)(C)C)[Si]1(I)c1ccccc1
InChIInChI=1S/C16H25IN2Si/c1-15(2,3)18-12-13-19(16(4,5)6)20(18,17)14-10-8-7-9-11-14/h7-13H,1-6H3
InChIKeyTXJLJSFBGOVPHK-UHFFFAOYSA-N
MW400.38 g/mol
LogP3.95
Rot. Bonds1

About 1,3-ditert-butyl-2-iodo-2-phenyl-1,3,2-diazasilole

1,3-ditert-butyl-2-iodo-2-phenyl-1,3,2-diazasilole (PubChem CID 101467931) has the molecular formula C16H25IN2Si and a molecular weight of 400.38 g/mol. Its IUPAC name is 1,3-ditert-butyl-2-iodo-2-phenyl-1,3,2-diazasilole.

Molecular Properties

Compound Name1,3-ditert-butyl-2-iodo-2-phenyl-1,3,2-diazasilole
PubChem CID101467931
Molecular FormulaC16H25IN2Si
Molecular Weight400.38 g/mol
Exact Mass400.08
IUPAC Name1,3-ditert-butyl-2-iodo-2-phenyl-1,3,2-diazasilole
SMILESCC(C)(C)N1C=CN(C(C)(C)C)[Si]1(I)c1ccccc1
InChIInChI=1S/C16H25IN2Si/c1-15(2,3)18-12-13-19(16(4,5)6)20(18,17)14-10-8-7-9-11-14/h7-13H,1-6H3
InChIKeyTXJLJSFBGOVPHK-UHFFFAOYSA-N
XLogP3.95
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-2-iodo-2-phenyl-1,3,2-diazasilole?
The IUPAC name of 1,3-ditert-butyl-2-iodo-2-phenyl-1,3,2-diazasilole (CID 101467931) is 1,3-ditert-butyl-2-iodo-2-phenyl-1,3,2-diazasilole.
What is the SMILES notation for 1,3-ditert-butyl-2-iodo-2-phenyl-1,3,2-diazasilole?
The canonical SMILES for 1,3-ditert-butyl-2-iodo-2-phenyl-1,3,2-diazasilole is CC(C)(C)N1C=CN(C(C)(C)C)[Si]1(I)c1ccccc1.
What is the InChIKey of 1,3-ditert-butyl-2-iodo-2-phenyl-1,3,2-diazasilole?
The InChIKey is TXJLJSFBGOVPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25IN2Si/c1-15(2,3)18-12-13-19(16(4,5)6)20(18,17)14-10-8-7-9-11-14/h7-13H,1-6H3.
What are the key properties of 1,3-ditert-butyl-2-iodo-2-phenyl-1,3,2-diazasilole?
1,3-ditert-butyl-2-iodo-2-phenyl-1,3,2-diazasilole has a molecular weight of 400.38 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-2-iodo-2-phenyl-1,3,2-diazasilole is sourced from PubChem (CID 101467931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).