7,8,18,19-tetrakis(trifluoromethyl)-4,6,9,11,15,17,20,22-octazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C18H2F12N8 — CID 58084869

IUPAC7,8,18,19-tetrakis(trifluoromethyl)-4,6,9,11,15,17,20,22-octazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILESFC(F)(F)c1nc2nc3cc4nc5nc(C(F)(F)F)c(C(F)(F)F)nc5nc4cc3nc2nc1C(F)(F)F
InChIInChI=1S/C18H2F12N8/c19-15(20,21)7-9(17(25,26)27)37-13-11(35-7)31-3-1-4-6(2-5(3)33-13)34-14-12(32-4)36-8(16(22,23)24)10(38-14)18(28,29)30/h1-2H
InChIKeyUJCPRQBOARADEQ-UHFFFAOYSA-N
MW558.25 g/mol
LogP5.53
Rot. Bonds

About 7,8,18,19-tetrakis(trifluoromethyl)-4,6,9,11,15,17,20,22-octazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

7,8,18,19-tetrakis(trifluoromethyl)-4,6,9,11,15,17,20,22-octazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 58084869) has the molecular formula C18H2F12N8 and a molecular weight of 558.25 g/mol. Its IUPAC name is 7,8,18,19-tetrakis(trifluoromethyl)-4,6,9,11,15,17,20,22-octazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name7,8,18,19-tetrakis(trifluoromethyl)-4,6,9,11,15,17,20,22-octazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
PubChem CID58084869
Molecular FormulaC18H2F12N8
Molecular Weight558.25 g/mol
Exact Mass558.02
IUPAC Name7,8,18,19-tetrakis(trifluoromethyl)-4,6,9,11,15,17,20,22-octazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILESFC(F)(F)c1nc2nc3cc4nc5nc(C(F)(F)F)c(C(F)(F)F)nc5nc4cc3nc2nc1C(F)(F)F
InChIInChI=1S/C18H2F12N8/c19-15(20,21)7-9(17(25,26)27)37-13-11(35-7)31-3-1-4-6(2-5(3)33-13)34-14-12(32-4)36-8(16(22,23)24)10(38-14)18(28,29)30/h1-2H
InChIKeyUJCPRQBOARADEQ-UHFFFAOYSA-N
XLogP5.53
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.25
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7,8,18,19-tetrakis(trifluoromethyl)-4,6,9,11,15,17,20,22-octazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,8,18,19-tetrakis(trifluoromethyl)-4,6,9,11,15,17,20,22-octazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The IUPAC name of 7,8,18,19-tetrakis(trifluoromethyl)-4,6,9,11,15,17,20,22-octazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 58084869) is 7,8,18,19-tetrakis(trifluoromethyl)-4,6,9,11,15,17,20,22-octazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.
What is the SMILES notation for 7,8,18,19-tetrakis(trifluoromethyl)-4,6,9,11,15,17,20,22-octazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The canonical SMILES for 7,8,18,19-tetrakis(trifluoromethyl)-4,6,9,11,15,17,20,22-octazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is FC(F)(F)c1nc2nc3cc4nc5nc(C(F)(F)F)c(C(F)(F)F)nc5nc4cc3nc2nc1C(F)(F)F.
What is the InChIKey of 7,8,18,19-tetrakis(trifluoromethyl)-4,6,9,11,15,17,20,22-octazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The InChIKey is UJCPRQBOARADEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H2F12N8/c19-15(20,21)7-9(17(25,26)27)37-13-11(35-7)31-3-1-4-6(2-5(3)33-13)34-14-12(32-4)36-8(16(22,23)24)10(38-14)18(28,29)30/h1-2H.
What are the key properties of 7,8,18,19-tetrakis(trifluoromethyl)-4,6,9,11,15,17,20,22-octazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
7,8,18,19-tetrakis(trifluoromethyl)-4,6,9,11,15,17,20,22-octazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 558.25 g/mol, XLogP of 5.53, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,18,19-tetrakis(trifluoromethyl)-4,6,9,11,15,17,20,22-octazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 58084869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).