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

C28H12F8N8 — CID 170253134

IUPAC13,16,22-trifluoro-6,7,14,15-tetramethyl-23-(2,3,4,5,6-pentafluorophenyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2,4,6,8,10,12,14,16,19,21,23,25-tridecaene
SMILESCc1nc2nc3c4nc5nc(-c6c(F)c(F)c(F)c(F)c6F)c(F)nc5nc4c4c(F)c(C)c(C)c(F)c4c3nc2nc1C
InChIInChI=1S/C28H12F8N8/c1-5-6(2)13(30)10-9(12(5)29)19-22(42-26-25(39-19)37-7(3)8(4)38-26)23-20(10)40-28-27(43-23)41-21(24(36)44-28)11-14(31)16(33)18(35)17(34)15(11)32/h1-4H3
InChIKeyWHVVIMRHPJMLLK-UHFFFAOYSA-N
MW612.44 g/mol
LogP6.63
Rot. Bonds1

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

13,16,22-trifluoro-6,7,14,15-tetramethyl-23-(2,3,4,5,6-pentafluorophenyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2,4,6,8,10,12,14,16,19,21,23,25-tridecaene (PubChem CID 170253134) has the molecular formula C28H12F8N8 and a molecular weight of 612.44 g/mol. Its IUPAC name is 13,16,22-trifluoro-6,7,14,15-tetramethyl-23-(2,3,4,5,6-pentafluorophenyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2,4,6,8,10,12,14,16,19,21,23,25-tridecaene.

Molecular Properties

Compound Name13,16,22-trifluoro-6,7,14,15-tetramethyl-23-(2,3,4,5,6-pentafluorophenyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2,4,6,8,10,12,14,16,19,21,23,25-tridecaene
PubChem CID170253134
Molecular FormulaC28H12F8N8
Molecular Weight612.44 g/mol
Exact Mass612.11
IUPAC Name13,16,22-trifluoro-6,7,14,15-tetramethyl-23-(2,3,4,5,6-pentafluorophenyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2,4,6,8,10,12,14,16,19,21,23,25-tridecaene
SMILESCc1nc2nc3c4nc5nc(-c6c(F)c(F)c(F)c(F)c6F)c(F)nc5nc4c4c(F)c(C)c(C)c(F)c4c3nc2nc1C
InChIInChI=1S/C28H12F8N8/c1-5-6(2)13(30)10-9(12(5)29)19-22(42-26-25(39-19)37-7(3)8(4)38-26)23-20(10)40-28-27(43-23)41-21(24(36)44-28)11-14(31)16(33)18(35)17(34)15(11)32/h1-4H3
InChIKeyWHVVIMRHPJMLLK-UHFFFAOYSA-N
XLogP6.63
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.44
LogP ≤ 56.63
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 13,16,22-trifluoro-6,7,14,15-tetramethyl-23-(2,3,4,5,6-pentafluorophenyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2,4,6,8,10,12,14,16,19,21,23,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,16,22-trifluoro-6,7,14,15-tetramethyl-23-(2,3,4,5,6-pentafluorophenyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2,4,6,8,10,12,14,16,19,21,23,25-tridecaene?
The IUPAC name of 13,16,22-trifluoro-6,7,14,15-tetramethyl-23-(2,3,4,5,6-pentafluorophenyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2,4,6,8,10,12,14,16,19,21,23,25-tridecaene (CID 170253134) is 13,16,22-trifluoro-6,7,14,15-tetramethyl-23-(2,3,4,5,6-pentafluorophenyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2,4,6,8,10,12,14,16,19,21,23,25-tridecaene.
What is the SMILES notation for 13,16,22-trifluoro-6,7,14,15-tetramethyl-23-(2,3,4,5,6-pentafluorophenyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2,4,6,8,10,12,14,16,19,21,23,25-tridecaene?
The canonical SMILES for 13,16,22-trifluoro-6,7,14,15-tetramethyl-23-(2,3,4,5,6-pentafluorophenyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2,4,6,8,10,12,14,16,19,21,23,25-tridecaene is Cc1nc2nc3c4nc5nc(-c6c(F)c(F)c(F)c(F)c6F)c(F)nc5nc4c4c(F)c(C)c(C)c(F)c4c3nc2nc1C.
What is the InChIKey of 13,16,22-trifluoro-6,7,14,15-tetramethyl-23-(2,3,4,5,6-pentafluorophenyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2,4,6,8,10,12,14,16,19,21,23,25-tridecaene?
The InChIKey is WHVVIMRHPJMLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H12F8N8/c1-5-6(2)13(30)10-9(12(5)29)19-22(42-26-25(39-19)37-7(3)8(4)38-26)23-20(10)40-28-27(43-23)41-21(24(36)44-28)11-14(31)16(33)18(35)17(34)15(11)32/h1-4H3.
What are the key properties of 13,16,22-trifluoro-6,7,14,15-tetramethyl-23-(2,3,4,5,6-pentafluorophenyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2,4,6,8,10,12,14,16,19,21,23,25-tridecaene?
13,16,22-trifluoro-6,7,14,15-tetramethyl-23-(2,3,4,5,6-pentafluorophenyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2,4,6,8,10,12,14,16,19,21,23,25-tridecaene has a molecular weight of 612.44 g/mol, XLogP of 6.63, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13,16,22-trifluoro-6,7,14,15-tetramethyl-23-(2,3,4,5,6-pentafluorophenyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2,4,6,8,10,12,14,16,19,21,23,25-tridecaene is sourced from PubChem (CID 170253134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).