4,5-ditert-butyl-3-cyclohexyl-5,7,9-triazatricyclo[6.4.0.02,6]dodecane

C23H43N3 — CID 58849901

IUPAC4,5-ditert-butyl-3-cyclohexyl-5,7,9-triazatricyclo[6.4.0.02,6]dodecane
SMILESCC(C)(C)C1C(C2CCCCC2)C2C3CCCNC3NC2N1C(C)(C)C
InChIInChI=1S/C23H43N3/c1-22(2,3)19-17(15-11-8-7-9-12-15)18-16-13-10-14-24-20(16)25-21(18)26(19)23(4,5)6/h15-21,24-25H,7-14H2,1-6H3
InChIKeyYFMKODJBCGSIBH-UHFFFAOYSA-N
MW361.62 g/mol
LogP4.58
Rot. Bonds1

About 4,5-ditert-butyl-3-cyclohexyl-5,7,9-triazatricyclo[6.4.0.02,6]dodecane

4,5-ditert-butyl-3-cyclohexyl-5,7,9-triazatricyclo[6.4.0.02,6]dodecane (PubChem CID 58849901) has the molecular formula C23H43N3 and a molecular weight of 361.62 g/mol. Its IUPAC name is 4,5-ditert-butyl-3-cyclohexyl-5,7,9-triazatricyclo[6.4.0.02,6]dodecane.

Molecular Properties

Compound Name4,5-ditert-butyl-3-cyclohexyl-5,7,9-triazatricyclo[6.4.0.02,6]dodecane
PubChem CID58849901
Molecular FormulaC23H43N3
Molecular Weight361.62 g/mol
Exact Mass361.35
IUPAC Name4,5-ditert-butyl-3-cyclohexyl-5,7,9-triazatricyclo[6.4.0.02,6]dodecane
SMILESCC(C)(C)C1C(C2CCCCC2)C2C3CCCNC3NC2N1C(C)(C)C
InChIInChI=1S/C23H43N3/c1-22(2,3)19-17(15-11-8-7-9-12-15)18-16-13-10-14-24-20(16)25-21(18)26(19)23(4,5)6/h15-21,24-25H,7-14H2,1-6H3
InChIKeyYFMKODJBCGSIBH-UHFFFAOYSA-N
XLogP4.58
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.62
LogP ≤ 54.58
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-cyclohexyl-5,7,9-triazatricyclo[6.4.0.02,6]dodecane?
The IUPAC name of 4,5-ditert-butyl-3-cyclohexyl-5,7,9-triazatricyclo[6.4.0.02,6]dodecane (CID 58849901) is 4,5-ditert-butyl-3-cyclohexyl-5,7,9-triazatricyclo[6.4.0.02,6]dodecane.
What is the SMILES notation for 4,5-ditert-butyl-3-cyclohexyl-5,7,9-triazatricyclo[6.4.0.02,6]dodecane?
The canonical SMILES for 4,5-ditert-butyl-3-cyclohexyl-5,7,9-triazatricyclo[6.4.0.02,6]dodecane is CC(C)(C)C1C(C2CCCCC2)C2C3CCCNC3NC2N1C(C)(C)C.
What is the InChIKey of 4,5-ditert-butyl-3-cyclohexyl-5,7,9-triazatricyclo[6.4.0.02,6]dodecane?
The InChIKey is YFMKODJBCGSIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N3/c1-22(2,3)19-17(15-11-8-7-9-12-15)18-16-13-10-14-24-20(16)25-21(18)26(19)23(4,5)6/h15-21,24-25H,7-14H2,1-6H3.
What are the key properties of 4,5-ditert-butyl-3-cyclohexyl-5,7,9-triazatricyclo[6.4.0.02,6]dodecane?
4,5-ditert-butyl-3-cyclohexyl-5,7,9-triazatricyclo[6.4.0.02,6]dodecane has a molecular weight of 361.62 g/mol, XLogP of 4.58, 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-cyclohexyl-5,7,9-triazatricyclo[6.4.0.02,6]dodecane is sourced from PubChem (CID 58849901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).