6-tert-butyl-3-[5-(4-tert-butylphenyl)-2,5-dimethylhexan-2-yl]-3-azabicyclo[3.1.0]hexane

C27H45N — CID 167227323

IUPAC6-tert-butyl-3-[5-(4-tert-butylphenyl)-2,5-dimethylhexan-2-yl]-3-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)c1ccc(C(C)(C)CCC(C)(C)N2CC3C(C2)C3C(C)(C)C)cc1
InChIInChI=1S/C27H45N/c1-24(2,3)19-11-13-20(14-12-19)26(7,8)15-16-27(9,10)28-17-21-22(18-28)23(21)25(4,5)6/h11-14,21-23H,15-18H2,1-10H3
InChIKeyXFIZGZFGEURENR-UHFFFAOYSA-N
MW383.66 g/mol
LogP7.04
Rot. Bonds5

About 6-tert-butyl-3-[5-(4-tert-butylphenyl)-2,5-dimethylhexan-2-yl]-3-azabicyclo[3.1.0]hexane

6-tert-butyl-3-[5-(4-tert-butylphenyl)-2,5-dimethylhexan-2-yl]-3-azabicyclo[3.1.0]hexane (PubChem CID 167227323) has the molecular formula C27H45N and a molecular weight of 383.66 g/mol. Its IUPAC name is 6-tert-butyl-3-[5-(4-tert-butylphenyl)-2,5-dimethylhexan-2-yl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name6-tert-butyl-3-[5-(4-tert-butylphenyl)-2,5-dimethylhexan-2-yl]-3-azabicyclo[3.1.0]hexane
PubChem CID167227323
Molecular FormulaC27H45N
Molecular Weight383.66 g/mol
Exact Mass383.36
IUPAC Name6-tert-butyl-3-[5-(4-tert-butylphenyl)-2,5-dimethylhexan-2-yl]-3-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)c1ccc(C(C)(C)CCC(C)(C)N2CC3C(C2)C3C(C)(C)C)cc1
InChIInChI=1S/C27H45N/c1-24(2,3)19-11-13-20(14-12-19)26(7,8)15-16-27(9,10)28-17-21-22(18-28)23(21)25(4,5)6/h11-14,21-23H,15-18H2,1-10H3
InChIKeyXFIZGZFGEURENR-UHFFFAOYSA-N
XLogP7.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.66
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[5-(4-tert-butylphenyl)-2,5-dimethylhexan-2-yl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 6-tert-butyl-3-[5-(4-tert-butylphenyl)-2,5-dimethylhexan-2-yl]-3-azabicyclo[3.1.0]hexane (CID 167227323) is 6-tert-butyl-3-[5-(4-tert-butylphenyl)-2,5-dimethylhexan-2-yl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 6-tert-butyl-3-[5-(4-tert-butylphenyl)-2,5-dimethylhexan-2-yl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 6-tert-butyl-3-[5-(4-tert-butylphenyl)-2,5-dimethylhexan-2-yl]-3-azabicyclo[3.1.0]hexane is CC(C)(C)c1ccc(C(C)(C)CCC(C)(C)N2CC3C(C2)C3C(C)(C)C)cc1.
What is the InChIKey of 6-tert-butyl-3-[5-(4-tert-butylphenyl)-2,5-dimethylhexan-2-yl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is XFIZGZFGEURENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N/c1-24(2,3)19-11-13-20(14-12-19)26(7,8)15-16-27(9,10)28-17-21-22(18-28)23(21)25(4,5)6/h11-14,21-23H,15-18H2,1-10H3.
What are the key properties of 6-tert-butyl-3-[5-(4-tert-butylphenyl)-2,5-dimethylhexan-2-yl]-3-azabicyclo[3.1.0]hexane?
6-tert-butyl-3-[5-(4-tert-butylphenyl)-2,5-dimethylhexan-2-yl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 383.66 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[5-(4-tert-butylphenyl)-2,5-dimethylhexan-2-yl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 167227323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).