13,14,15,16-tetrafluoro-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,7,22,23-tetracarbonitrile

C22F4N12 — CID 58084843

IUPAC13,14,15,16-tetrafluoro-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,7,22,23-tetracarbonitrile
SMILESN#Cc1nc2nc3c4nc5nc(C#N)c(C#N)nc5nc4c4c(F)c(F)c(F)c(F)c4c3nc2nc1C#N
InChIInChI=1S/C22F4N12/c23-11-9-10(12(24)14(26)13(11)25)16-18(38-22-20(36-16)32-6(2-28)8(4-30)34-22)17-15(9)35-19-21(37-17)33-7(3-29)5(1-27)31-19
InChIKeyJNJUVXHJMFGQHR-UHFFFAOYSA-N
MW508.32 g/mol
LogP2.66
Rot. Bonds

About 13,14,15,16-tetrafluoro-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,7,22,23-tetracarbonitrile

13,14,15,16-tetrafluoro-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,7,22,23-tetracarbonitrile (PubChem CID 58084843) has the molecular formula C22F4N12 and a molecular weight of 508.32 g/mol. Its IUPAC name is 13,14,15,16-tetrafluoro-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,7,22,23-tetracarbonitrile.

Molecular Properties

Compound Name13,14,15,16-tetrafluoro-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,7,22,23-tetracarbonitrile
PubChem CID58084843
Molecular FormulaC22F4N12
Molecular Weight508.32 g/mol
Exact Mass508.03
IUPAC Name13,14,15,16-tetrafluoro-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,7,22,23-tetracarbonitrile
SMILESN#Cc1nc2nc3c4nc5nc(C#N)c(C#N)nc5nc4c4c(F)c(F)c(F)c(F)c4c3nc2nc1C#N
InChIInChI=1S/C22F4N12/c23-11-9-10(12(24)14(26)13(11)25)16-18(38-22-20(36-16)32-6(2-28)8(4-30)34-22)17-15(9)35-19-21(37-17)33-7(3-29)5(1-27)31-19
InChIKeyJNJUVXHJMFGQHR-UHFFFAOYSA-N
XLogP2.66
TPSA198.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.32
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 13,14,15,16-tetrafluoro-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,7,22,23-tetracarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,14,15,16-tetrafluoro-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,7,22,23-tetracarbonitrile?
The IUPAC name of 13,14,15,16-tetrafluoro-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,7,22,23-tetracarbonitrile (CID 58084843) is 13,14,15,16-tetrafluoro-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,7,22,23-tetracarbonitrile.
What is the SMILES notation for 13,14,15,16-tetrafluoro-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,7,22,23-tetracarbonitrile?
The canonical SMILES for 13,14,15,16-tetrafluoro-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,7,22,23-tetracarbonitrile is N#Cc1nc2nc3c4nc5nc(C#N)c(C#N)nc5nc4c4c(F)c(F)c(F)c(F)c4c3nc2nc1C#N.
What is the InChIKey of 13,14,15,16-tetrafluoro-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,7,22,23-tetracarbonitrile?
The InChIKey is JNJUVXHJMFGQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22F4N12/c23-11-9-10(12(24)14(26)13(11)25)16-18(38-22-20(36-16)32-6(2-28)8(4-30)34-22)17-15(9)35-19-21(37-17)33-7(3-29)5(1-27)31-19.
What are the key properties of 13,14,15,16-tetrafluoro-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,7,22,23-tetracarbonitrile?
13,14,15,16-tetrafluoro-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,7,22,23-tetracarbonitrile has a molecular weight of 508.32 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14,15,16-tetrafluoro-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,7,22,23-tetracarbonitrile is sourced from PubChem (CID 58084843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).