4,5-ditert-butyl-3-propan-2-yl-5,7,12-triazatricyclo[6.4.0.02,6]dodecane

C20H39N3 — CID 58849890

IUPAC4,5-ditert-butyl-3-propan-2-yl-5,7,12-triazatricyclo[6.4.0.02,6]dodecane
SMILESCC(C)C1C2C3NCCCC3NC2N(C(C)(C)C)C1C(C)(C)C
InChIInChI=1S/C20H39N3/c1-12(2)14-15-16-13(10-9-11-21-16)22-18(15)23(20(6,7)8)17(14)19(3,4)5/h12-18,21-22H,9-11H2,1-8H3
InChIKeyQWVLFIWWOLUBTB-UHFFFAOYSA-N
MW321.55 g/mol
LogP3.45
Rot. Bonds1

About 4,5-ditert-butyl-3-propan-2-yl-5,7,12-triazatricyclo[6.4.0.02,6]dodecane

4,5-ditert-butyl-3-propan-2-yl-5,7,12-triazatricyclo[6.4.0.02,6]dodecane (PubChem CID 58849890) has the molecular formula C20H39N3 and a molecular weight of 321.55 g/mol. Its IUPAC name is 4,5-ditert-butyl-3-propan-2-yl-5,7,12-triazatricyclo[6.4.0.02,6]dodecane.

Molecular Properties

Compound Name4,5-ditert-butyl-3-propan-2-yl-5,7,12-triazatricyclo[6.4.0.02,6]dodecane
PubChem CID58849890
Molecular FormulaC20H39N3
Molecular Weight321.55 g/mol
Exact Mass321.31
IUPAC Name4,5-ditert-butyl-3-propan-2-yl-5,7,12-triazatricyclo[6.4.0.02,6]dodecane
SMILESCC(C)C1C2C3NCCCC3NC2N(C(C)(C)C)C1C(C)(C)C
InChIInChI=1S/C20H39N3/c1-12(2)14-15-16-13(10-9-11-21-16)22-18(15)23(20(6,7)8)17(14)19(3,4)5/h12-18,21-22H,9-11H2,1-8H3
InChIKeyQWVLFIWWOLUBTB-UHFFFAOYSA-N
XLogP3.45
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.55
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-3-propan-2-yl-5,7,12-triazatricyclo[6.4.0.02,6]dodecane?
The IUPAC name of 4,5-ditert-butyl-3-propan-2-yl-5,7,12-triazatricyclo[6.4.0.02,6]dodecane (CID 58849890) is 4,5-ditert-butyl-3-propan-2-yl-5,7,12-triazatricyclo[6.4.0.02,6]dodecane.
What is the SMILES notation for 4,5-ditert-butyl-3-propan-2-yl-5,7,12-triazatricyclo[6.4.0.02,6]dodecane?
The canonical SMILES for 4,5-ditert-butyl-3-propan-2-yl-5,7,12-triazatricyclo[6.4.0.02,6]dodecane is CC(C)C1C2C3NCCCC3NC2N(C(C)(C)C)C1C(C)(C)C.
What is the InChIKey of 4,5-ditert-butyl-3-propan-2-yl-5,7,12-triazatricyclo[6.4.0.02,6]dodecane?
The InChIKey is QWVLFIWWOLUBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3/c1-12(2)14-15-16-13(10-9-11-21-16)22-18(15)23(20(6,7)8)17(14)19(3,4)5/h12-18,21-22H,9-11H2,1-8H3.
What are the key properties of 4,5-ditert-butyl-3-propan-2-yl-5,7,12-triazatricyclo[6.4.0.02,6]dodecane?
4,5-ditert-butyl-3-propan-2-yl-5,7,12-triazatricyclo[6.4.0.02,6]dodecane has a molecular weight of 321.55 g/mol, XLogP of 3.45, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-3-propan-2-yl-5,7,12-triazatricyclo[6.4.0.02,6]dodecane is sourced from PubChem (CID 58849890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).