6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene

C22H4F12N8 — CID 58084858

IUPAC6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
SMILESFC(F)(F)c1nc2nc3c4ccccc4c4nc5nc(C(F)(F)F)c(C(F)(F)F)nc5nc4c3nc2nc1C(F)(F)F
InChIInChI=1S/C22H4F12N8/c23-19(24,25)11-13(21(29,30)31)41-17-15(39-11)35-7-5-3-1-2-4-6(5)8-10(9(7)37-17)38-18-16(36-8)40-12(20(26,27)28)14(42-18)22(32,33)34/h1-4H
InChIKeyLAMCLURBXFGLNT-UHFFFAOYSA-N
MW608.31 g/mol
LogP6.69
Rot. Bonds

About 6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene

6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene (PubChem CID 58084858) has the molecular formula C22H4F12N8 and a molecular weight of 608.31 g/mol. Its IUPAC name is 6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene.

Molecular Properties

Compound Name6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
PubChem CID58084858
Molecular FormulaC22H4F12N8
Molecular Weight608.31 g/mol
Exact Mass608.04
IUPAC Name6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
SMILESFC(F)(F)c1nc2nc3c4ccccc4c4nc5nc(C(F)(F)F)c(C(F)(F)F)nc5nc4c3nc2nc1C(F)(F)F
InChIInChI=1S/C22H4F12N8/c23-19(24,25)11-13(21(29,30)31)41-17-15(39-11)35-7-5-3-1-2-4-6(5)8-10(9(7)37-17)38-18-16(36-8)40-12(20(26,27)28)14(42-18)22(32,33)34/h1-4H
InChIKeyLAMCLURBXFGLNT-UHFFFAOYSA-N
XLogP6.69
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.31
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
The IUPAC name of 6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene (CID 58084858) is 6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene.
What is the SMILES notation for 6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
The canonical SMILES for 6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene is FC(F)(F)c1nc2nc3c4ccccc4c4nc5nc(C(F)(F)F)c(C(F)(F)F)nc5nc4c3nc2nc1C(F)(F)F.
What is the InChIKey of 6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
The InChIKey is LAMCLURBXFGLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H4F12N8/c23-19(24,25)11-13(21(29,30)31)41-17-15(39-11)35-7-5-3-1-2-4-6(5)8-10(9(7)37-17)38-18-16(36-8)40-12(20(26,27)28)14(42-18)22(32,33)34/h1-4H.
What are the key properties of 6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene has a molecular weight of 608.31 g/mol, XLogP of 6.69, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene is sourced from PubChem (CID 58084858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).