12,13,33,34-tetrafluoro-7,11,18,29,36,40-hexazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.010,15.024,45.029,41.030,39.032,37.042,46]octatetraconta-1(45),2,4,6,8(17),9,11,13,15,20,22,24,26,30(39),31,33,35,37,40,42(46),43,47-docosaene-19,28-dione

C42H14F4N6O2 — CID 59348122

IUPAC12,13,33,34-tetrafluoro-7,11,18,29,36,40-hexazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.010,15.024,45.029,41.030,39.032,37.042,46]octatetraconta-1(45),2,4,6,8(17),9,11,13,15,20,22,24,26,30(39),31,33,35,37,40,42(46),43,47-docosaene-19,28-dione
SMILESO=c1c2ccc3c4ccc5c(=O)n6c7cc8c(F)c(F)cnc8cc7nc6c6ccc(c7ccc(c2c37)c2nc3cc7nc(F)c(F)cc7cc3n12)c4c56
InChIInChI=1S/C42H14F4N6O2/c43-25-9-15-10-31-29(12-27(15)48-38(25)46)49-39-20-5-1-16-17-2-6-21-36-23(8-4-19(34(17)36)18-3-7-22(35(20)33(16)18)41(53)51(31)39)42(54)52-32-11-24-28(13-30(32)50-40(21)52)47-14-26(44)37(24)45/h1-14H
InChIKeyDSTNUGPDPKDISZ-UHFFFAOYSA-N
MW710.61 g/mol
LogP8.89
Rot. Bonds

About 12,13,33,34-tetrafluoro-7,11,18,29,36,40-hexazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.010,15.024,45.029,41.030,39.032,37.042,46]octatetraconta-1(45),2,4,6,8(17),9,11,13,15,20,22,24,26,30(39),31,33,35,37,40,42(46),43,47-docosaene-19,28-dione

12,13,33,34-tetrafluoro-7,11,18,29,36,40-hexazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.010,15.024,45.029,41.030,39.032,37.042,46]octatetraconta-1(45),2,4,6,8(17),9,11,13,15,20,22,24,26,30(39),31,33,35,37,40,42(46),43,47-docosaene-19,28-dione (PubChem CID 59348122) has the molecular formula C42H14F4N6O2 and a molecular weight of 710.61 g/mol. Its IUPAC name is 12,13,33,34-tetrafluoro-7,11,18,29,36,40-hexazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.010,15.024,45.029,41.030,39.032,37.042,46]octatetraconta-1(45),2,4,6,8(17),9,11,13,15,20,22,24,26,30(39),31,33,35,37,40,42(46),43,47-docosaene-19,28-dione.

Molecular Properties

Compound Name12,13,33,34-tetrafluoro-7,11,18,29,36,40-hexazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.010,15.024,45.029,41.030,39.032,37.042,46]octatetraconta-1(45),2,4,6,8(17),9,11,13,15,20,22,24,26,30(39),31,33,35,37,40,42(46),43,47-docosaene-19,28-dione
PubChem CID59348122
Molecular FormulaC42H14F4N6O2
Molecular Weight710.61 g/mol
Exact Mass710.11
IUPAC Name12,13,33,34-tetrafluoro-7,11,18,29,36,40-hexazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.010,15.024,45.029,41.030,39.032,37.042,46]octatetraconta-1(45),2,4,6,8(17),9,11,13,15,20,22,24,26,30(39),31,33,35,37,40,42(46),43,47-docosaene-19,28-dione
SMILESO=c1c2ccc3c4ccc5c(=O)n6c7cc8c(F)c(F)cnc8cc7nc6c6ccc(c7ccc(c2c37)c2nc3cc7nc(F)c(F)cc7cc3n12)c4c56
InChIInChI=1S/C42H14F4N6O2/c43-25-9-15-10-31-29(12-27(15)48-38(25)46)49-39-20-5-1-16-17-2-6-21-36-23(8-4-19(34(17)36)18-3-7-22(35(20)33(16)18)41(53)51(31)39)42(54)52-32-11-24-28(13-30(32)50-40(21)52)47-14-26(44)37(24)45/h1-14H
InChIKeyDSTNUGPDPKDISZ-UHFFFAOYSA-N
XLogP8.89
TPSA94.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.61
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12,13,33,34-tetrafluoro-7,11,18,29,36,40-hexazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.010,15.024,45.029,41.030,39.032,37.042,46]octatetraconta-1(45),2,4,6,8(17),9,11,13,15,20,22,24,26,30(39),31,33,35,37,40,42(46),43,47-docosaene-19,28-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,13,33,34-tetrafluoro-7,11,18,29,36,40-hexazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.010,15.024,45.029,41.030,39.032,37.042,46]octatetraconta-1(45),2,4,6,8(17),9,11,13,15,20,22,24,26,30(39),31,33,35,37,40,42(46),43,47-docosaene-19,28-dione?
The IUPAC name of 12,13,33,34-tetrafluoro-7,11,18,29,36,40-hexazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.010,15.024,45.029,41.030,39.032,37.042,46]octatetraconta-1(45),2,4,6,8(17),9,11,13,15,20,22,24,26,30(39),31,33,35,37,40,42(46),43,47-docosaene-19,28-dione (CID 59348122) is 12,13,33,34-tetrafluoro-7,11,18,29,36,40-hexazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.010,15.024,45.029,41.030,39.032,37.042,46]octatetraconta-1(45),2,4,6,8(17),9,11,13,15,20,22,24,26,30(39),31,33,35,37,40,42(46),43,47-docosaene-19,28-dione.
What is the SMILES notation for 12,13,33,34-tetrafluoro-7,11,18,29,36,40-hexazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.010,15.024,45.029,41.030,39.032,37.042,46]octatetraconta-1(45),2,4,6,8(17),9,11,13,15,20,22,24,26,30(39),31,33,35,37,40,42(46),43,47-docosaene-19,28-dione?
The canonical SMILES for 12,13,33,34-tetrafluoro-7,11,18,29,36,40-hexazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.010,15.024,45.029,41.030,39.032,37.042,46]octatetraconta-1(45),2,4,6,8(17),9,11,13,15,20,22,24,26,30(39),31,33,35,37,40,42(46),43,47-docosaene-19,28-dione is O=c1c2ccc3c4ccc5c(=O)n6c7cc8c(F)c(F)cnc8cc7nc6c6ccc(c7ccc(c2c37)c2nc3cc7nc(F)c(F)cc7cc3n12)c4c56.
What is the InChIKey of 12,13,33,34-tetrafluoro-7,11,18,29,36,40-hexazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.010,15.024,45.029,41.030,39.032,37.042,46]octatetraconta-1(45),2,4,6,8(17),9,11,13,15,20,22,24,26,30(39),31,33,35,37,40,42(46),43,47-docosaene-19,28-dione?
The InChIKey is DSTNUGPDPKDISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H14F4N6O2/c43-25-9-15-10-31-29(12-27(15)48-38(25)46)49-39-20-5-1-16-17-2-6-21-36-23(8-4-19(34(17)36)18-3-7-22(35(20)33(16)18)41(53)51(31)39)42(54)52-32-11-24-28(13-30(32)50-40(21)52)47-14-26(44)37(24)45/h1-14H.
What are the key properties of 12,13,33,34-tetrafluoro-7,11,18,29,36,40-hexazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.010,15.024,45.029,41.030,39.032,37.042,46]octatetraconta-1(45),2,4,6,8(17),9,11,13,15,20,22,24,26,30(39),31,33,35,37,40,42(46),43,47-docosaene-19,28-dione?
12,13,33,34-tetrafluoro-7,11,18,29,36,40-hexazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.010,15.024,45.029,41.030,39.032,37.042,46]octatetraconta-1(45),2,4,6,8(17),9,11,13,15,20,22,24,26,30(39),31,33,35,37,40,42(46),43,47-docosaene-19,28-dione has a molecular weight of 710.61 g/mol, XLogP of 8.89, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12,13,33,34-tetrafluoro-7,11,18,29,36,40-hexazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.010,15.024,45.029,41.030,39.032,37.042,46]octatetraconta-1(45),2,4,6,8(17),9,11,13,15,20,22,24,26,30(39),31,33,35,37,40,42(46),43,47-docosaene-19,28-dione is sourced from PubChem (CID 59348122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).