21,24,42,48-tetrachloro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,27,29,31,33(45),34,36,40,43-docosaene-18,39-dione

C44H16Cl4N4O2 — CID 59006109

About 21,24,42,48-tetrachloro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,27,29,31,33(45),34,36,40,43-docosaene-18,39-dione

21,24,42,48-tetrachloro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,27,29,31,33(45),34,36,40,43-docosaene-18,39-dione (PubChem CID 59006109) has the molecular formula C44H16Cl4N4O2 and a molecular weight of 774.45 g/mol. Its IUPAC name is 21,24,42,48-tetrachloro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,27,29,31,33(45),34,36,40,43-docosaene-18,39-dione.

Molecular Properties

• Compound Name: 21,24,42,48-tetrachloro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,27,29,31,33(45),34,36,40,43-docosaene-18,39-dione
• PubChem CID: 59006109
• Molecular Formula: C44H16Cl4N4O2
• Molecular Weight: 774.45 g/mol
• Exact Mass: 772.00
• IUPAC Name: 21,24,42,48-tetrachloro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,27,29,31,33(45),34,36,40,43-docosaene-18,39-dione
• SMILES: O=c1c2cc(Cl)c3c4c(Cl)cc5c6c(cc(Cl)c(c7c(Cl)cc(c2c37)c2nc3cccc7cccc(c73)n12)c46)c(=O)n1c2cccc3cccc(nc51)c32
• InChI: InChI=1S/C44H16Cl4N4O2/c45-23-13-19-33-21(43(53)51-29-11-3-7-17-5-1-9-27(31(17)29)49-41(19)51)15-25(47)37-36-24(46)14-20-34-22(16-26(48)38(40(34)36)35(23)39(33)37)44(54)52-30-12-4-8-18-6-2-10-28(32(18)30)50-42(20)52/h1-16H
• InChIKey: VNTFODWRYFFKEL-UHFFFAOYSA-N
• XLogP: 12.16
• TPSA: 68.74 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.45
LogP ≤ 5	12.16
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 21,24,42,48-tetrachloro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,27,29,31,33(45),34,36,40,43-docosaene-18,39-dione?

The IUPAC name of 21,24,42,48-tetrachloro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,27,29,31,33(45),34,36,40,43-docosaene-18,39-dione (CID 59006109) is 21,24,42,48-tetrachloro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,27,29,31,33(45),34,36,40,43-docosaene-18,39-dione.

What is the SMILES notation for 21,24,42,48-tetrachloro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,27,29,31,33(45),34,36,40,43-docosaene-18,39-dione?

The canonical SMILES for 21,24,42,48-tetrachloro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,27,29,31,33(45),34,36,40,43-docosaene-18,39-dione is O=c1c2cc(Cl)c3c4c(Cl)cc5c6c(cc(Cl)c(c7c(Cl)cc(c2c37)c2nc3cccc7cccc(c73)n12)c46)c(=O)n1c2cccc3cccc(nc51)c32.

What is the InChIKey of 21,24,42,48-tetrachloro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,27,29,31,33(45),34,36,40,43-docosaene-18,39-dione?

The InChIKey is VNTFODWRYFFKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H16Cl4N4O2/c45-23-13-19-33-21(43(53)51-29-11-3-7-17-5-1-9-27(31(17)29)49-41(19)51)15-25(47)37-36-24(46)14-20-34-22(16-26(48)38(40(34)36)35(23)39(33)37)44(54)52-30-12-4-8-18-6-2-10-28(32(18)30)50-42(20)52/h1-16H.

What are the key properties of 21,24,42,48-tetrachloro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,27,29,31,33(45),34,36,40,43-docosaene-18,39-dione?

21,24,42,48-tetrachloro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,27,29,31,33(45),34,36,40,43-docosaene-18,39-dione has a molecular weight of 774.45 g/mol, XLogP of 12.16, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 21,24,42,48-tetrachloro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,27,29,31,33(45),34,36,40,43-docosaene-18,39-dione is sourced from PubChem (CID 59006109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).