1,4,8,11-tetrabenzyl-1,4,8,11-tetrazacyclotetradecane

C38H48N4 — CID 11713817

IUPAC1,4,8,11-tetrabenzyl-1,4,8,11-tetrazacyclotetradecane
SMILESc1ccc(CN2CCCN(Cc3ccccc3)CCN(Cc3ccccc3)CCCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C38H48N4/c1-5-15-35(16-6-1)31-39-23-13-24-41(33-37-19-9-3-10-20-37)29-30-42(34-38-21-11-4-12-22-38)26-14-25-40(28-27-39)32-36-17-7-2-8-18-36/h1-12,15-22H,13-14,23-34H2
InChIKeyVJDDJZDVPGVWIQ-UHFFFAOYSA-N
MW560.83 g/mol
LogP6.79
Rot. Bonds8

About 1,4,8,11-tetrabenzyl-1,4,8,11-tetrazacyclotetradecane

1,4,8,11-tetrabenzyl-1,4,8,11-tetrazacyclotetradecane (PubChem CID 11713817) has the molecular formula C38H48N4 and a molecular weight of 560.83 g/mol. Its IUPAC name is 1,4,8,11-tetrabenzyl-1,4,8,11-tetrazacyclotetradecane.

Molecular Properties

Compound Name1,4,8,11-tetrabenzyl-1,4,8,11-tetrazacyclotetradecane
PubChem CID11713817
Molecular FormulaC38H48N4
Molecular Weight560.83 g/mol
Exact Mass560.39
IUPAC Name1,4,8,11-tetrabenzyl-1,4,8,11-tetrazacyclotetradecane
SMILESc1ccc(CN2CCCN(Cc3ccccc3)CCN(Cc3ccccc3)CCCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C38H48N4/c1-5-15-35(16-6-1)31-39-23-13-24-41(33-37-19-9-3-10-20-37)29-30-42(34-38-21-11-4-12-22-38)26-14-25-40(28-27-39)32-36-17-7-2-8-18-36/h1-12,15-22H,13-14,23-34H2
InChIKeyVJDDJZDVPGVWIQ-UHFFFAOYSA-N
XLogP6.79
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.83
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4,8,11-tetrabenzyl-1,4,8,11-tetrazacyclotetradecane?
The IUPAC name of 1,4,8,11-tetrabenzyl-1,4,8,11-tetrazacyclotetradecane (CID 11713817) is 1,4,8,11-tetrabenzyl-1,4,8,11-tetrazacyclotetradecane.
What is the SMILES notation for 1,4,8,11-tetrabenzyl-1,4,8,11-tetrazacyclotetradecane?
The canonical SMILES for 1,4,8,11-tetrabenzyl-1,4,8,11-tetrazacyclotetradecane is c1ccc(CN2CCCN(Cc3ccccc3)CCN(Cc3ccccc3)CCCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1,4,8,11-tetrabenzyl-1,4,8,11-tetrazacyclotetradecane?
The InChIKey is VJDDJZDVPGVWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N4/c1-5-15-35(16-6-1)31-39-23-13-24-41(33-37-19-9-3-10-20-37)29-30-42(34-38-21-11-4-12-22-38)26-14-25-40(28-27-39)32-36-17-7-2-8-18-36/h1-12,15-22H,13-14,23-34H2.
What are the key properties of 1,4,8,11-tetrabenzyl-1,4,8,11-tetrazacyclotetradecane?
1,4,8,11-tetrabenzyl-1,4,8,11-tetrazacyclotetradecane has a molecular weight of 560.83 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,8,11-tetrabenzyl-1,4,8,11-tetrazacyclotetradecane is sourced from PubChem (CID 11713817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).