tert-butyl-[[(4S,6R)-13-tert-butyl-12-chloro-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),7,9,11-tetraen-4-yl]oxy]-dimethylsilane

C19H31ClN4OSi — CID 170549459

IUPACtert-butyl-[[(4S,6R)-13-tert-butyl-12-chloro-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),7,9,11-tetraen-4-yl]oxy]-dimethylsilane
SMILESCC(C)(C)c1c(Cl)nnc2c1N1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C=N2
InChIInChI=1S/C19H31ClN4OSi/c1-18(2,3)14-15-17(23-22-16(14)20)21-10-12-9-13(11-24(12)15)25-26(7,8)19(4,5)6/h10,12-13H,9,11H2,1-8H3/t12-,13+/m1/s1
InChIKeyCYVOMVZQZIKHLV-OLZOCXBDSA-N
MW395.02 g/mol
LogP5.11
Rot. Bonds2

About tert-butyl-[[(4S,6R)-13-tert-butyl-12-chloro-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),7,9,11-tetraen-4-yl]oxy]-dimethylsilane

tert-butyl-[[(4S,6R)-13-tert-butyl-12-chloro-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),7,9,11-tetraen-4-yl]oxy]-dimethylsilane (PubChem CID 170549459) has the molecular formula C19H31ClN4OSi and a molecular weight of 395.02 g/mol. Its IUPAC name is tert-butyl-[[(4S,6R)-13-tert-butyl-12-chloro-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),7,9,11-tetraen-4-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(4S,6R)-13-tert-butyl-12-chloro-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),7,9,11-tetraen-4-yl]oxy]-dimethylsilane
PubChem CID170549459
Molecular FormulaC19H31ClN4OSi
Molecular Weight395.02 g/mol
Exact Mass394.20
IUPAC Nametert-butyl-[[(4S,6R)-13-tert-butyl-12-chloro-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),7,9,11-tetraen-4-yl]oxy]-dimethylsilane
SMILESCC(C)(C)c1c(Cl)nnc2c1N1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C=N2
InChIInChI=1S/C19H31ClN4OSi/c1-18(2,3)14-15-17(23-22-16(14)20)21-10-12-9-13(11-24(12)15)25-26(7,8)19(4,5)6/h10,12-13H,9,11H2,1-8H3/t12-,13+/m1/s1
InChIKeyCYVOMVZQZIKHLV-OLZOCXBDSA-N
XLogP5.11
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.02
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(4S,6R)-13-tert-butyl-12-chloro-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),7,9,11-tetraen-4-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(4S,6R)-13-tert-butyl-12-chloro-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),7,9,11-tetraen-4-yl]oxy]-dimethylsilane (CID 170549459) is tert-butyl-[[(4S,6R)-13-tert-butyl-12-chloro-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),7,9,11-tetraen-4-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(4S,6R)-13-tert-butyl-12-chloro-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),7,9,11-tetraen-4-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(4S,6R)-13-tert-butyl-12-chloro-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),7,9,11-tetraen-4-yl]oxy]-dimethylsilane is CC(C)(C)c1c(Cl)nnc2c1N1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C=N2.
What is the InChIKey of tert-butyl-[[(4S,6R)-13-tert-butyl-12-chloro-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),7,9,11-tetraen-4-yl]oxy]-dimethylsilane?
The InChIKey is CYVOMVZQZIKHLV-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H31ClN4OSi/c1-18(2,3)14-15-17(23-22-16(14)20)21-10-12-9-13(11-24(12)15)25-26(7,8)19(4,5)6/h10,12-13H,9,11H2,1-8H3/t12-,13+/m1/s1.
What are the key properties of tert-butyl-[[(4S,6R)-13-tert-butyl-12-chloro-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),7,9,11-tetraen-4-yl]oxy]-dimethylsilane?
tert-butyl-[[(4S,6R)-13-tert-butyl-12-chloro-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),7,9,11-tetraen-4-yl]oxy]-dimethylsilane has a molecular weight of 395.02 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(4S,6R)-13-tert-butyl-12-chloro-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),7,9,11-tetraen-4-yl]oxy]-dimethylsilane is sourced from PubChem (CID 170549459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).