1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane

C72H88N8 — CID 160853215

IUPAC1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
SMILESc1ccc(CN2CCN(Cc3ccccc3)CCN(Cc3ccccc3)CCN(Cc3ccccc3)CC2)cc1.c1ccc(CN2CCN(Cc3ccccc3)CCN(Cc3ccccc3)CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/2C36H44N4/c2*1-5-13-33(14-6-1)29-37-21-23-38(30-34-15-7-2-8-16-34)25-27-40(32-36-19-11-4-12-20-36)28-26-39(24-22-37)31-35-17-9-3-10-18-35/h2*1-20H,21-32H2
InChIKeySJNMZNUPCDWIPA-UHFFFAOYSA-N
MW1065.55 g/mol
LogP12.02
Rot. Bonds16

About 1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane

1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane (PubChem CID 160853215) has the molecular formula C72H88N8 and a molecular weight of 1065.55 g/mol. Its IUPAC name is 1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
PubChem CID160853215
Molecular FormulaC72H88N8
Molecular Weight1065.55 g/mol
Exact Mass1064.71
IUPAC Name1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
SMILESc1ccc(CN2CCN(Cc3ccccc3)CCN(Cc3ccccc3)CCN(Cc3ccccc3)CC2)cc1.c1ccc(CN2CCN(Cc3ccccc3)CCN(Cc3ccccc3)CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/2C36H44N4/c2*1-5-13-33(14-6-1)29-37-21-23-38(30-34-15-7-2-8-16-34)25-27-40(32-36-19-11-4-12-20-36)28-26-39(24-22-37)31-35-17-9-3-10-18-35/h2*1-20H,21-32H2
InChIKeySJNMZNUPCDWIPA-UHFFFAOYSA-N
XLogP12.02
TPSA25.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.55
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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1-benzyl-4-tert-butylpiperazine
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CID 764596

Frequently Asked Questions

What is the IUPAC name of 1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane (CID 160853215) is 1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane is c1ccc(CN2CCN(Cc3ccccc3)CCN(Cc3ccccc3)CCN(Cc3ccccc3)CC2)cc1.c1ccc(CN2CCN(Cc3ccccc3)CCN(Cc3ccccc3)CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane?
The InChIKey is SJNMZNUPCDWIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H44N4/c2*1-5-13-33(14-6-1)29-37-21-23-38(30-34-15-7-2-8-16-34)25-27-40(32-36-19-11-4-12-20-36)28-26-39(24-22-37)31-35-17-9-3-10-18-35/h2*1-20H,21-32H2.
What are the key properties of 1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane?
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane has a molecular weight of 1065.55 g/mol, XLogP of 12.02, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 160853215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).