13,14,15,16-tetrafluoro-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(17),13,15,19,21,23,25-tridecaene

C22F16N8 — CID 58084934

IUPAC13,14,15,16-tetrafluoro-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(17),13,15,19,21,23,25-tridecaene
SMILESFc1c(F)c(F)c2c3nc4nc(C(F)(F)F)c(C(F)(F)F)nc4nc3c3nc4nc(C(F)(F)F)c(C(F)(F)F)nc4nc3c2c1F
InChIInChI=1S/C22F16N8/c23-3-1-2(4(24)6(26)5(3)25)8-10(42-18-16(40-8)44-12(20(30,31)32)14(46-18)22(36,37)38)9-7(1)39-15-17(41-9)45-13(21(33,34)35)11(43-15)19(27,28)29
InChIKeyGDYKPDSUIBBCDL-UHFFFAOYSA-N
MW680.27 g/mol
LogP7.24
Rot. Bonds

About 13,14,15,16-tetrafluoro-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(17),13,15,19,21,23,25-tridecaene

13,14,15,16-tetrafluoro-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(17),13,15,19,21,23,25-tridecaene (PubChem CID 58084934) has the molecular formula C22F16N8 and a molecular weight of 680.27 g/mol. Its IUPAC name is 13,14,15,16-tetrafluoro-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(17),13,15,19,21,23,25-tridecaene.

Molecular Properties

Compound Name13,14,15,16-tetrafluoro-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(17),13,15,19,21,23,25-tridecaene
PubChem CID58084934
Molecular FormulaC22F16N8
Molecular Weight680.27 g/mol
Exact Mass680.00
IUPAC Name13,14,15,16-tetrafluoro-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(17),13,15,19,21,23,25-tridecaene
SMILESFc1c(F)c(F)c2c3nc4nc(C(F)(F)F)c(C(F)(F)F)nc4nc3c3nc4nc(C(F)(F)F)c(C(F)(F)F)nc4nc3c2c1F
InChIInChI=1S/C22F16N8/c23-3-1-2(4(24)6(26)5(3)25)8-10(42-18-16(40-8)44-12(20(30,31)32)14(46-18)22(36,37)38)9-7(1)39-15-17(41-9)45-13(21(33,34)35)11(43-15)19(27,28)29
InChIKeyGDYKPDSUIBBCDL-UHFFFAOYSA-N
XLogP7.24
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.27
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-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(17),13,15,19,21,23,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,14,15,16-tetrafluoro-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(17),13,15,19,21,23,25-tridecaene?
The IUPAC name of 13,14,15,16-tetrafluoro-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(17),13,15,19,21,23,25-tridecaene (CID 58084934) is 13,14,15,16-tetrafluoro-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(17),13,15,19,21,23,25-tridecaene.
What is the SMILES notation for 13,14,15,16-tetrafluoro-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(17),13,15,19,21,23,25-tridecaene?
The canonical SMILES for 13,14,15,16-tetrafluoro-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(17),13,15,19,21,23,25-tridecaene is Fc1c(F)c(F)c2c3nc4nc(C(F)(F)F)c(C(F)(F)F)nc4nc3c3nc4nc(C(F)(F)F)c(C(F)(F)F)nc4nc3c2c1F.
What is the InChIKey of 13,14,15,16-tetrafluoro-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(17),13,15,19,21,23,25-tridecaene?
The InChIKey is GDYKPDSUIBBCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22F16N8/c23-3-1-2(4(24)6(26)5(3)25)8-10(42-18-16(40-8)44-12(20(30,31)32)14(46-18)22(36,37)38)9-7(1)39-15-17(41-9)45-13(21(33,34)35)11(43-15)19(27,28)29.
What are the key properties of 13,14,15,16-tetrafluoro-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(17),13,15,19,21,23,25-tridecaene?
13,14,15,16-tetrafluoro-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(17),13,15,19,21,23,25-tridecaene has a molecular weight of 680.27 g/mol, XLogP of 7.24, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14,15,16-tetrafluoro-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(17),13,15,19,21,23,25-tridecaene is sourced from PubChem (CID 58084934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).