2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole

C27H44BrF3N4Si2 — CID 135053493

IUPAC2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole
SMILESCC(C)(C)N1C=CN(C(C)(C)C)[Si]1(Br)[Si]1(c2ccc(C(F)(F)F)cc2)N(C(C)(C)C)C=CN1C(C)(C)C
InChIInChI=1S/C27H44BrF3N4Si2/c1-23(2,3)32-17-18-33(24(4,5)6)36(32,22-15-13-21(14-16-22)27(29,30)31)37(28)34(25(7,8)9)19-20-35(37)26(10,11)12/h13-20H,1-12H3
InChIKeyHWYKNXYURUYWPH-UHFFFAOYSA-N
MW617.75 g/mol
LogP7.14
Rot. Bonds2

About 2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole

2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole (PubChem CID 135053493) has the molecular formula C27H44BrF3N4Si2 and a molecular weight of 617.75 g/mol. Its IUPAC name is 2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole.

Molecular Properties

Compound Name2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole
PubChem CID135053493
Molecular FormulaC27H44BrF3N4Si2
Molecular Weight617.75 g/mol
Exact Mass616.22
IUPAC Name2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole
SMILESCC(C)(C)N1C=CN(C(C)(C)C)[Si]1(Br)[Si]1(c2ccc(C(F)(F)F)cc2)N(C(C)(C)C)C=CN1C(C)(C)C
InChIInChI=1S/C27H44BrF3N4Si2/c1-23(2,3)32-17-18-33(24(4,5)6)36(32,22-15-13-21(14-16-22)27(29,30)31)37(28)34(25(7,8)9)19-20-35(37)26(10,11)12/h13-20H,1-12H3
InChIKeyHWYKNXYURUYWPH-UHFFFAOYSA-N
XLogP7.14
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.75
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole?
The IUPAC name of 2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole (CID 135053493) is 2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole.
What is the SMILES notation for 2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole?
The canonical SMILES for 2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole is CC(C)(C)N1C=CN(C(C)(C)C)[Si]1(Br)[Si]1(c2ccc(C(F)(F)F)cc2)N(C(C)(C)C)C=CN1C(C)(C)C.
What is the InChIKey of 2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole?
The InChIKey is HWYKNXYURUYWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44BrF3N4Si2/c1-23(2,3)32-17-18-33(24(4,5)6)36(32,22-15-13-21(14-16-22)27(29,30)31)37(28)34(25(7,8)9)19-20-35(37)26(10,11)12/h13-20H,1-12H3.
What are the key properties of 2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole?
2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole has a molecular weight of 617.75 g/mol, XLogP of 7.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole is sourced from PubChem (CID 135053493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).