(19-bromo-2,15,17,20-tetrazabicyclo[14.3.1]icosa-1(20),11,16,18-tetraen-7-yl)oxy-tert-butyl-dimethylsilane

C22H39BrN4OSi — CID 157480454

IUPAC(19-bromo-2,15,17,20-tetrazabicyclo[14.3.1]icosa-1(20),11,16,18-tetraen-7-yl)oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC1CCCC=CCCNc2ncc(Br)c(n2)NCCCC1
InChIInChI=1S/C22H39BrN4OSi/c1-22(2,3)29(4,5)28-18-13-9-7-6-8-11-16-25-21-26-17-19(23)20(27-21)24-15-12-10-14-18/h6,8,17-18H,7,9-16H2,1-5H3,(H2,24,25,26,27)
InChIKeyZKIRDVMWNDDVET-UHFFFAOYSA-N
MW483.57 g/mol
LogP6.75
Rot. Bonds2

About (19-bromo-2,15,17,20-tetrazabicyclo[14.3.1]icosa-1(20),11,16,18-tetraen-7-yl)oxy-tert-butyl-dimethylsilane

(19-bromo-2,15,17,20-tetrazabicyclo[14.3.1]icosa-1(20),11,16,18-tetraen-7-yl)oxy-tert-butyl-dimethylsilane (PubChem CID 157480454) has the molecular formula C22H39BrN4OSi and a molecular weight of 483.57 g/mol. Its IUPAC name is (19-bromo-2,15,17,20-tetrazabicyclo[14.3.1]icosa-1(20),11,16,18-tetraen-7-yl)oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name(19-bromo-2,15,17,20-tetrazabicyclo[14.3.1]icosa-1(20),11,16,18-tetraen-7-yl)oxy-tert-butyl-dimethylsilane
PubChem CID157480454
Molecular FormulaC22H39BrN4OSi
Molecular Weight483.57 g/mol
Exact Mass482.21
IUPAC Name(19-bromo-2,15,17,20-tetrazabicyclo[14.3.1]icosa-1(20),11,16,18-tetraen-7-yl)oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC1CCCC=CCCNc2ncc(Br)c(n2)NCCCC1
InChIInChI=1S/C22H39BrN4OSi/c1-22(2,3)29(4,5)28-18-13-9-7-6-8-11-16-25-21-26-17-19(23)20(27-21)24-15-12-10-14-18/h6,8,17-18H,7,9-16H2,1-5H3,(H2,24,25,26,27)
InChIKeyZKIRDVMWNDDVET-UHFFFAOYSA-N
XLogP6.75
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (19-bromo-2,15,17,20-tetrazabicyclo[14.3.1]icosa-1(20),11,16,18-tetraen-7-yl)oxy-tert-butyl-dimethylsilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (19-bromo-2,15,17,20-tetrazabicyclo[14.3.1]icosa-1(20),11,16,18-tetraen-7-yl)oxy-tert-butyl-dimethylsilane?
The IUPAC name of (19-bromo-2,15,17,20-tetrazabicyclo[14.3.1]icosa-1(20),11,16,18-tetraen-7-yl)oxy-tert-butyl-dimethylsilane (CID 157480454) is (19-bromo-2,15,17,20-tetrazabicyclo[14.3.1]icosa-1(20),11,16,18-tetraen-7-yl)oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for (19-bromo-2,15,17,20-tetrazabicyclo[14.3.1]icosa-1(20),11,16,18-tetraen-7-yl)oxy-tert-butyl-dimethylsilane?
The canonical SMILES for (19-bromo-2,15,17,20-tetrazabicyclo[14.3.1]icosa-1(20),11,16,18-tetraen-7-yl)oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OC1CCCC=CCCNc2ncc(Br)c(n2)NCCCC1.
What is the InChIKey of (19-bromo-2,15,17,20-tetrazabicyclo[14.3.1]icosa-1(20),11,16,18-tetraen-7-yl)oxy-tert-butyl-dimethylsilane?
The InChIKey is ZKIRDVMWNDDVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39BrN4OSi/c1-22(2,3)29(4,5)28-18-13-9-7-6-8-11-16-25-21-26-17-19(23)20(27-21)24-15-12-10-14-18/h6,8,17-18H,7,9-16H2,1-5H3,(H2,24,25,26,27).
What are the key properties of (19-bromo-2,15,17,20-tetrazabicyclo[14.3.1]icosa-1(20),11,16,18-tetraen-7-yl)oxy-tert-butyl-dimethylsilane?
(19-bromo-2,15,17,20-tetrazabicyclo[14.3.1]icosa-1(20),11,16,18-tetraen-7-yl)oxy-tert-butyl-dimethylsilane has a molecular weight of 483.57 g/mol, XLogP of 6.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (19-bromo-2,15,17,20-tetrazabicyclo[14.3.1]icosa-1(20),11,16,18-tetraen-7-yl)oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 157480454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).