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

C30H53BrN4Si2 — CID 135053722

IUPAC2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-(4-tert-butylphenyl)-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole
SMILESCC(C)(C)c1ccc([Si]2([Si]3(Br)N(C(C)(C)C)C=CN3C(C)(C)C)N(C(C)(C)C)C=CN2C(C)(C)C)cc1
InChIInChI=1S/C30H53BrN4Si2/c1-26(2,3)24-16-18-25(19-17-24)36(32(27(4,5)6)20-21-33(36)28(7,8)9)37(31)34(29(10,11)12)22-23-35(37)30(13,14)15/h16-23H,1-15H3
InChIKeyPEYZFWZIPBFFOX-UHFFFAOYSA-N
MW605.86 g/mol
LogP7.42
Rot. Bonds2

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

2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-(4-tert-butylphenyl)-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole (PubChem CID 135053722) has the molecular formula C30H53BrN4Si2 and a molecular weight of 605.86 g/mol. Its IUPAC name is 2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-(4-tert-butylphenyl)-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-tert-butylphenyl)-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole
PubChem CID135053722
Molecular FormulaC30H53BrN4Si2
Molecular Weight605.86 g/mol
Exact Mass604.30
IUPAC Name2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-(4-tert-butylphenyl)-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole
SMILESCC(C)(C)c1ccc([Si]2([Si]3(Br)N(C(C)(C)C)C=CN3C(C)(C)C)N(C(C)(C)C)C=CN2C(C)(C)C)cc1
InChIInChI=1S/C30H53BrN4Si2/c1-26(2,3)24-16-18-25(19-17-24)36(32(27(4,5)6)20-21-33(36)28(7,8)9)37(31)34(29(10,11)12)22-23-35(37)30(13,14)15/h16-23H,1-15H3
InChIKeyPEYZFWZIPBFFOX-UHFFFAOYSA-N
XLogP7.42
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.86
LogP ≤ 57.42
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-tert-butylphenyl)-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-tert-butylphenyl)-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole (CID 135053722) is 2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-(4-tert-butylphenyl)-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-tert-butylphenyl)-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-tert-butylphenyl)-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole is CC(C)(C)c1ccc([Si]2([Si]3(Br)N(C(C)(C)C)C=CN3C(C)(C)C)N(C(C)(C)C)C=CN2C(C)(C)C)cc1.
What is the InChIKey of 2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-(4-tert-butylphenyl)-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole?
The InChIKey is PEYZFWZIPBFFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53BrN4Si2/c1-26(2,3)24-16-18-25(19-17-24)36(32(27(4,5)6)20-21-33(36)28(7,8)9)37(31)34(29(10,11)12)22-23-35(37)30(13,14)15/h16-23H,1-15H3.
What are the key properties of 2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-(4-tert-butylphenyl)-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole?
2-bromo-1,3-ditert-butyl-2-[1,3-ditert-butyl-2-(4-tert-butylphenyl)-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole has a molecular weight of 605.86 g/mol, XLogP of 7.42, 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-tert-butylphenyl)-1,3,2-diazasilol-2-yl]-1,3,2-diazasilole is sourced from PubChem (CID 135053722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).