4,7,13,16-tetramethyl-21,24-bis(trifluoromethyl)-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane

C24H48F6N8 — CID 170323712

IUPAC4,7,13,16-tetramethyl-21,24-bis(trifluoromethyl)-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane
SMILESCN1CCN(C)CCN2CCN(C)CCN(C)CCN(CC1)CCN(C(F)(F)F)CCN(C(F)(F)F)CC2
InChIInChI=1S/C24H48F6N8/c1-31-5-6-32(2)10-15-36-16-12-34(4)8-7-33(3)11-14-35(13-9-31)17-19-37(23(25,26)27)21-22-38(20-18-36)24(28,29)30/h5-22H2,1-4H3
InChIKeyBHRTUZHLKXMUGQ-UHFFFAOYSA-N
MW562.69 g/mol
LogP0.99
Rot. Bonds

About 4,7,13,16-tetramethyl-21,24-bis(trifluoromethyl)-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane

4,7,13,16-tetramethyl-21,24-bis(trifluoromethyl)-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane (PubChem CID 170323712) has the molecular formula C24H48F6N8 and a molecular weight of 562.69 g/mol. Its IUPAC name is 4,7,13,16-tetramethyl-21,24-bis(trifluoromethyl)-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane.

Molecular Properties

Compound Name4,7,13,16-tetramethyl-21,24-bis(trifluoromethyl)-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane
PubChem CID170323712
Molecular FormulaC24H48F6N8
Molecular Weight562.69 g/mol
Exact Mass562.39
IUPAC Name4,7,13,16-tetramethyl-21,24-bis(trifluoromethyl)-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane
SMILESCN1CCN(C)CCN2CCN(C)CCN(C)CCN(CC1)CCN(C(F)(F)F)CCN(C(F)(F)F)CC2
InChIInChI=1S/C24H48F6N8/c1-31-5-6-32(2)10-15-36-16-12-34(4)8-7-33(3)11-14-35(13-9-31)17-19-37(23(25,26)27)21-22-38(20-18-36)24(28,29)30/h5-22H2,1-4H3
InChIKeyBHRTUZHLKXMUGQ-UHFFFAOYSA-N
XLogP0.99
TPSA25.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.69
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 4,7,13,16-tetramethyl-21,24-bis(trifluoromethyl)-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,7,13,16-tetramethyl-21,24-bis(trifluoromethyl)-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane?
The IUPAC name of 4,7,13,16-tetramethyl-21,24-bis(trifluoromethyl)-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane (CID 170323712) is 4,7,13,16-tetramethyl-21,24-bis(trifluoromethyl)-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane.
What is the SMILES notation for 4,7,13,16-tetramethyl-21,24-bis(trifluoromethyl)-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane?
The canonical SMILES for 4,7,13,16-tetramethyl-21,24-bis(trifluoromethyl)-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane is CN1CCN(C)CCN2CCN(C)CCN(C)CCN(CC1)CCN(C(F)(F)F)CCN(C(F)(F)F)CC2.
What is the InChIKey of 4,7,13,16-tetramethyl-21,24-bis(trifluoromethyl)-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane?
The InChIKey is BHRTUZHLKXMUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48F6N8/c1-31-5-6-32(2)10-15-36-16-12-34(4)8-7-33(3)11-14-35(13-9-31)17-19-37(23(25,26)27)21-22-38(20-18-36)24(28,29)30/h5-22H2,1-4H3.
What are the key properties of 4,7,13,16-tetramethyl-21,24-bis(trifluoromethyl)-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane?
4,7,13,16-tetramethyl-21,24-bis(trifluoromethyl)-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane has a molecular weight of 562.69 g/mol, XLogP of 0.99, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,13,16-tetramethyl-21,24-bis(trifluoromethyl)-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane is sourced from PubChem (CID 170323712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).