5,12-dibenzyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane

C26H38N4 — CID 57147750

IUPAC5,12-dibenzyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
SMILESc1ccc(CC2CCN3CCNC(Cc4ccccc4)CCN(CCN2)CC3)cc1
InChIInChI=1S/C26H38N4/c1-3-7-23(8-4-1)21-25-11-15-29-18-14-28-26(22-24-9-5-2-6-10-24)12-16-30(20-19-29)17-13-27-25/h1-10,25-28H,11-22H2
InChIKeyXNLBFEZQUQIDKV-UHFFFAOYSA-N
MW406.62 g/mol
LogP2.80
Rot. Bonds4

About 5,12-dibenzyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane

5,12-dibenzyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane (PubChem CID 57147750) has the molecular formula C26H38N4 and a molecular weight of 406.62 g/mol. Its IUPAC name is 5,12-dibenzyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane.

Molecular Properties

Compound Name5,12-dibenzyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
PubChem CID57147750
Molecular FormulaC26H38N4
Molecular Weight406.62 g/mol
Exact Mass406.31
IUPAC Name5,12-dibenzyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
SMILESc1ccc(CC2CCN3CCNC(Cc4ccccc4)CCN(CCN2)CC3)cc1
InChIInChI=1S/C26H38N4/c1-3-7-23(8-4-1)21-25-11-15-29-18-14-28-26(22-24-9-5-2-6-10-24)12-16-30(20-19-29)17-13-27-25/h1-10,25-28H,11-22H2
InChIKeyXNLBFEZQUQIDKV-UHFFFAOYSA-N
XLogP2.80
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.62
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,12-dibenzyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane?
The IUPAC name of 5,12-dibenzyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane (CID 57147750) is 5,12-dibenzyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane.
What is the SMILES notation for 5,12-dibenzyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane?
The canonical SMILES for 5,12-dibenzyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane is c1ccc(CC2CCN3CCNC(Cc4ccccc4)CCN(CCN2)CC3)cc1.
What is the InChIKey of 5,12-dibenzyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane?
The InChIKey is XNLBFEZQUQIDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4/c1-3-7-23(8-4-1)21-25-11-15-29-18-14-28-26(22-24-9-5-2-6-10-24)12-16-30(20-19-29)17-13-27-25/h1-10,25-28H,11-22H2.
What are the key properties of 5,12-dibenzyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane?
5,12-dibenzyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane has a molecular weight of 406.62 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-dibenzyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane is sourced from PubChem (CID 57147750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).