10,11,33,34-tetrafluoro-5,16,28,39-tetrazatridecacyclo[23.21.1.12,20.03,18.04,16.06,15.08,13.026,41.027,39.029,38.031,36.043,47.024,48]octatetraconta-1(46),2(48),3(18),4,6(15),7,9,11,13,19,21,23,25(47),26(41),27,29(38),30,32,34,36,42,44-docosaene-17,40-dione

C44H16F4N4O2 — CID 59348084

About 10,11,33,34-tetrafluoro-5,16,28,39-tetrazatridecacyclo[23.21.1.12,20.03,18.04,16.06,15.08,13.026,41.027,39.029,38.031,36.043,47.024,48]octatetraconta-1(46),2(48),3(18),4,6(15),7,9,11,13,19,21,23,25(47),26(41),27,29(38),30,32,34,36,42,44-docosaene-17,40-dione

10,11,33,34-tetrafluoro-5,16,28,39-tetrazatridecacyclo[23.21.1.12,20.03,18.04,16.06,15.08,13.026,41.027,39.029,38.031,36.043,47.024,48]octatetraconta-1(46),2(48),3(18),4,6(15),7,9,11,13,19,21,23,25(47),26(41),27,29(38),30,32,34,36,42,44-docosaene-17,40-dione (PubChem CID 59348084) has the molecular formula C44H16F4N4O2 and a molecular weight of 708.63 g/mol. Its IUPAC name is 10,11,33,34-tetrafluoro-5,16,28,39-tetrazatridecacyclo[23.21.1.12,20.03,18.04,16.06,15.08,13.026,41.027,39.029,38.031,36.043,47.024,48]octatetraconta-1(46),2(48),3(18),4,6(15),7,9,11,13,19,21,23,25(47),26(41),27,29(38),30,32,34,36,42,44-docosaene-17,40-dione.

Molecular Properties

• Compound Name: 10,11,33,34-tetrafluoro-5,16,28,39-tetrazatridecacyclo[23.21.1.12,20.03,18.04,16.06,15.08,13.026,41.027,39.029,38.031,36.043,47.024,48]octatetraconta-1(46),2(48),3(18),4,6(15),7,9,11,13,19,21,23,25(47),26(41),27,29(38),30,32,34,36,42,44-docosaene-17,40-dione
• PubChem CID: 59348084
• Molecular Formula: C44H16F4N4O2
• Molecular Weight: 708.63 g/mol
• Exact Mass: 708.12
• IUPAC Name: 10,11,33,34-tetrafluoro-5,16,28,39-tetrazatridecacyclo[23.21.1.12,20.03,18.04,16.06,15.08,13.026,41.027,39.029,38.031,36.043,47.024,48]octatetraconta-1(46),2(48),3(18),4,6(15),7,9,11,13,19,21,23,25(47),26(41),27,29(38),30,32,34,36,42,44-docosaene-17,40-dione
• SMILES: O=c1c2cc3cccc4c3c(c3cccc5cc6c(=O)n7c8cc9cc(F)c(F)cc9cc8nc7c6c4c53)c2c2nc3cc4cc(F)c(F)cc4cc3n12
• InChI: InChI=1S/C44H16F4N4O2/c45-27-9-19-13-31-33(15-21(19)11-29(27)47)51-41(49-31)39-26(44(51)54)8-18-4-2-6-24-36(18)37(39)23-5-1-3-17-7-25-40(38(24)35(17)23)42-50-32-14-20-10-28(46)30(48)12-22(20)16-34(32)52(42)43(25)53/h1-16H
• InChIKey: DCUHMIROCNNFQH-UHFFFAOYSA-N
• XLogP: 10.10
• TPSA: 68.74 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.63
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,11,33,34-tetrafluoro-5,16,28,39-tetrazatridecacyclo[23.21.1.12,20.03,18.04,16.06,15.08,13.026,41.027,39.029,38.031,36.043,47.024,48]octatetraconta-1(46),2(48),3(18),4,6(15),7,9,11,13,19,21,23,25(47),26(41),27,29(38),30,32,34,36,42,44-docosaene-17,40-dione?

The IUPAC name of 10,11,33,34-tetrafluoro-5,16,28,39-tetrazatridecacyclo[23.21.1.12,20.03,18.04,16.06,15.08,13.026,41.027,39.029,38.031,36.043,47.024,48]octatetraconta-1(46),2(48),3(18),4,6(15),7,9,11,13,19,21,23,25(47),26(41),27,29(38),30,32,34,36,42,44-docosaene-17,40-dione (CID 59348084) is 10,11,33,34-tetrafluoro-5,16,28,39-tetrazatridecacyclo[23.21.1.12,20.03,18.04,16.06,15.08,13.026,41.027,39.029,38.031,36.043,47.024,48]octatetraconta-1(46),2(48),3(18),4,6(15),7,9,11,13,19,21,23,25(47),26(41),27,29(38),30,32,34,36,42,44-docosaene-17,40-dione.

What is the SMILES notation for 10,11,33,34-tetrafluoro-5,16,28,39-tetrazatridecacyclo[23.21.1.12,20.03,18.04,16.06,15.08,13.026,41.027,39.029,38.031,36.043,47.024,48]octatetraconta-1(46),2(48),3(18),4,6(15),7,9,11,13,19,21,23,25(47),26(41),27,29(38),30,32,34,36,42,44-docosaene-17,40-dione?

The canonical SMILES for 10,11,33,34-tetrafluoro-5,16,28,39-tetrazatridecacyclo[23.21.1.12,20.03,18.04,16.06,15.08,13.026,41.027,39.029,38.031,36.043,47.024,48]octatetraconta-1(46),2(48),3(18),4,6(15),7,9,11,13,19,21,23,25(47),26(41),27,29(38),30,32,34,36,42,44-docosaene-17,40-dione is O=c1c2cc3cccc4c3c(c3cccc5cc6c(=O)n7c8cc9cc(F)c(F)cc9cc8nc7c6c4c53)c2c2nc3cc4cc(F)c(F)cc4cc3n12.

What is the InChIKey of 10,11,33,34-tetrafluoro-5,16,28,39-tetrazatridecacyclo[23.21.1.12,20.03,18.04,16.06,15.08,13.026,41.027,39.029,38.031,36.043,47.024,48]octatetraconta-1(46),2(48),3(18),4,6(15),7,9,11,13,19,21,23,25(47),26(41),27,29(38),30,32,34,36,42,44-docosaene-17,40-dione?

The InChIKey is DCUHMIROCNNFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H16F4N4O2/c45-27-9-19-13-31-33(15-21(19)11-29(27)47)51-41(49-31)39-26(44(51)54)8-18-4-2-6-24-36(18)37(39)23-5-1-3-17-7-25-40(38(24)35(17)23)42-50-32-14-20-10-28(46)30(48)12-22(20)16-34(32)52(42)43(25)53/h1-16H.

What are the key properties of 10,11,33,34-tetrafluoro-5,16,28,39-tetrazatridecacyclo[23.21.1.12,20.03,18.04,16.06,15.08,13.026,41.027,39.029,38.031,36.043,47.024,48]octatetraconta-1(46),2(48),3(18),4,6(15),7,9,11,13,19,21,23,25(47),26(41),27,29(38),30,32,34,36,42,44-docosaene-17,40-dione?

10,11,33,34-tetrafluoro-5,16,28,39-tetrazatridecacyclo[23.21.1.12,20.03,18.04,16.06,15.08,13.026,41.027,39.029,38.031,36.043,47.024,48]octatetraconta-1(46),2(48),3(18),4,6(15),7,9,11,13,19,21,23,25(47),26(41),27,29(38),30,32,34,36,42,44-docosaene-17,40-dione has a molecular weight of 708.63 g/mol, XLogP of 10.10, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10,11,33,34-tetrafluoro-5,16,28,39-tetrazatridecacyclo[23.21.1.12,20.03,18.04,16.06,15.08,13.026,41.027,39.029,38.031,36.043,47.024,48]octatetraconta-1(46),2(48),3(18),4,6(15),7,9,11,13,19,21,23,25(47),26(41),27,29(38),30,32,34,36,42,44-docosaene-17,40-dione is sourced from PubChem (CID 59348084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).