21,48-dibromo-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(43),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,29,31,33(45),34,36,38,40(44),41-docosaene-18,27-dione

C44H18Br2N4O2 — CID 59006110

About 21,48-dibromo-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(43),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,29,31,33(45),34,36,38,40(44),41-docosaene-18,27-dione

21,48-dibromo-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(43),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,29,31,33(45),34,36,38,40(44),41-docosaene-18,27-dione (PubChem CID 59006110) has the molecular formula C44H18Br2N4O2 and a molecular weight of 794.46 g/mol. Its IUPAC name is 21,48-dibromo-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(43),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,29,31,33(45),34,36,38,40(44),41-docosaene-18,27-dione.

Molecular Properties

• Compound Name: 21,48-dibromo-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(43),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,29,31,33(45),34,36,38,40(44),41-docosaene-18,27-dione
• PubChem CID: 59006110
• Molecular Formula: C44H18Br2N4O2
• Molecular Weight: 794.46 g/mol
• Exact Mass: 791.98
• IUPAC Name: 21,48-dibromo-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(43),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,29,31,33(45),34,36,38,40(44),41-docosaene-18,27-dione
• SMILES: O=c1c2ccc3c4c(Br)cc5c(=O)n6c7cccc8cccc(nc6c6cc(Br)c(c9ccc(c2c39)c2nc3cccc9cccc(c93)n12)c4c56)c87
• InChI: InChI=1S/C44H18Br2N4O2/c45-27-17-25-37-26(44(52)50-32-12-4-8-20-6-2-10-30(34(20)32)48-42(25)50)18-28(46)39-22-14-16-24-36-23(15-13-21(35(22)36)38(27)40(37)39)41-47-29-9-1-5-19-7-3-11-31(33(19)29)49(41)43(24)51/h1-18H
• InChIKey: XYWFVLXVOFCRGG-UHFFFAOYSA-N
• XLogP: 11.07
• TPSA: 68.74 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.46
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 21,48-dibromo-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(43),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,29,31,33(45),34,36,38,40(44),41-docosaene-18,27-dione?

The IUPAC name of 21,48-dibromo-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(43),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,29,31,33(45),34,36,38,40(44),41-docosaene-18,27-dione (CID 59006110) is 21,48-dibromo-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(43),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,29,31,33(45),34,36,38,40(44),41-docosaene-18,27-dione.

What is the SMILES notation for 21,48-dibromo-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(43),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,29,31,33(45),34,36,38,40(44),41-docosaene-18,27-dione?

The canonical SMILES for 21,48-dibromo-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(43),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,29,31,33(45),34,36,38,40(44),41-docosaene-18,27-dione is O=c1c2ccc3c4c(Br)cc5c(=O)n6c7cccc8cccc(nc6c6cc(Br)c(c9ccc(c2c39)c2nc3cccc9cccc(c93)n12)c4c56)c87.

What is the InChIKey of 21,48-dibromo-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(43),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,29,31,33(45),34,36,38,40(44),41-docosaene-18,27-dione?

The InChIKey is XYWFVLXVOFCRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H18Br2N4O2/c45-27-17-25-37-26(44(52)50-32-12-4-8-20-6-2-10-30(34(20)32)48-42(25)50)18-28(46)39-22-14-16-24-36-23(15-13-21(35(22)36)38(27)40(37)39)41-47-29-9-1-5-19-7-3-11-31(33(19)29)49(41)43(24)51/h1-18H.

What are the key properties of 21,48-dibromo-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(43),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,29,31,33(45),34,36,38,40(44),41-docosaene-18,27-dione?

21,48-dibromo-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(43),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,29,31,33(45),34,36,38,40(44),41-docosaene-18,27-dione has a molecular weight of 794.46 g/mol, XLogP of 11.07, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 21,48-dibromo-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(43),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,29,31,33(45),34,36,38,40(44),41-docosaene-18,27-dione is sourced from PubChem (CID 59006110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).