20,21,24,25,41,42,47,48-octafluoro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.028,39.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,29,31,33(45),34,36,38,40,43-docosaene-18,27-dione

C44H12F8N4O2 — CID 25222478

IUPAC20,21,24,25,41,42,47,48-octafluoro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.028,39.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,29,31,33(45),34,36,38,40,43-docosaene-18,27-dione
SMILESO=c1c2c(F)c(F)c3c4c(F)c(F)c5c(=O)n6c7cccc8cccc(nc6c6c(F)c(F)c(c9c(F)c(F)c(c2c39)c2nc3cccc9cccc(c93)n12)c4c56)c87
InChIInChI=1S/C44H12F8N4O2/c45-33-25-21-23-29(37(33)49)41-53-15-9-1-5-13-7-3-11-17(19(13)15)55(41)43(57)31(23)39(51)35(47)27(21)28-22-24-30(38(50)34(46)26(22)25)42-54-16-10-2-6-14-8-4-12-18(20(14)16)56(42)44(58)32(24)40(52)36(28)48/h1-12H
InChIKeyUOJDPSUXAMLCKX-UHFFFAOYSA-N
MW780.59 g/mol
LogP10.66
Rot. Bonds

About 20,21,24,25,41,42,47,48-octafluoro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.028,39.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,29,31,33(45),34,36,38,40,43-docosaene-18,27-dione

20,21,24,25,41,42,47,48-octafluoro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.028,39.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,29,31,33(45),34,36,38,40,43-docosaene-18,27-dione (PubChem CID 25222478) has the molecular formula C44H12F8N4O2 and a molecular weight of 780.59 g/mol. Its IUPAC name is 20,21,24,25,41,42,47,48-octafluoro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.028,39.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,29,31,33(45),34,36,38,40,43-docosaene-18,27-dione.

Molecular Properties

Compound Name20,21,24,25,41,42,47,48-octafluoro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.028,39.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,29,31,33(45),34,36,38,40,43-docosaene-18,27-dione
PubChem CID25222478
Molecular FormulaC44H12F8N4O2
Molecular Weight780.59 g/mol
Exact Mass780.08
IUPAC Name20,21,24,25,41,42,47,48-octafluoro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.028,39.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,29,31,33(45),34,36,38,40,43-docosaene-18,27-dione
SMILESO=c1c2c(F)c(F)c3c4c(F)c(F)c5c(=O)n6c7cccc8cccc(nc6c6c(F)c(F)c(c9c(F)c(F)c(c2c39)c2nc3cccc9cccc(c93)n12)c4c56)c87
InChIInChI=1S/C44H12F8N4O2/c45-33-25-21-23-29(37(33)49)41-53-15-9-1-5-13-7-3-11-17(19(13)15)55(41)43(57)31(23)39(51)35(47)27(21)28-22-24-30(38(50)34(46)26(22)25)42-54-16-10-2-6-14-8-4-12-18(20(14)16)56(42)44(58)32(24)40(52)36(28)48/h1-12H
InChIKeyUOJDPSUXAMLCKX-UHFFFAOYSA-N
XLogP10.66
TPSA68.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.59
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 20,21,24,25,41,42,47,48-octafluoro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.028,39.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,29,31,33(45),34,36,38,40,43-docosaene-18,27-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20,21,24,25,41,42,47,48-octafluoro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.028,39.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,29,31,33(45),34,36,38,40,43-docosaene-18,27-dione?
The IUPAC name of 20,21,24,25,41,42,47,48-octafluoro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.028,39.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,29,31,33(45),34,36,38,40,43-docosaene-18,27-dione (CID 25222478) is 20,21,24,25,41,42,47,48-octafluoro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.028,39.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,29,31,33(45),34,36,38,40,43-docosaene-18,27-dione.
What is the SMILES notation for 20,21,24,25,41,42,47,48-octafluoro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.028,39.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,29,31,33(45),34,36,38,40,43-docosaene-18,27-dione?
The canonical SMILES for 20,21,24,25,41,42,47,48-octafluoro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.028,39.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,29,31,33(45),34,36,38,40,43-docosaene-18,27-dione is O=c1c2c(F)c(F)c3c4c(F)c(F)c5c(=O)n6c7cccc8cccc(nc6c6c(F)c(F)c(c9c(F)c(F)c(c2c39)c2nc3cccc9cccc(c93)n12)c4c56)c87.
What is the InChIKey of 20,21,24,25,41,42,47,48-octafluoro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.028,39.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,29,31,33(45),34,36,38,40,43-docosaene-18,27-dione?
The InChIKey is UOJDPSUXAMLCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H12F8N4O2/c45-33-25-21-23-29(37(33)49)41-53-15-9-1-5-13-7-3-11-17(19(13)15)55(41)43(57)31(23)39(51)35(47)27(21)28-22-24-30(38(50)34(46)26(22)25)42-54-16-10-2-6-14-8-4-12-18(20(14)16)56(42)44(58)32(24)40(52)36(28)48/h1-12H.
What are the key properties of 20,21,24,25,41,42,47,48-octafluoro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.028,39.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,29,31,33(45),34,36,38,40,43-docosaene-18,27-dione?
20,21,24,25,41,42,47,48-octafluoro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.028,39.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,29,31,33(45),34,36,38,40,43-docosaene-18,27-dione has a molecular weight of 780.59 g/mol, XLogP of 10.66, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 20,21,24,25,41,42,47,48-octafluoro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.028,39.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,29,31,33(45),34,36,38,40,43-docosaene-18,27-dione is sourced from PubChem (CID 25222478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).