5,20-dibromo-7,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.03,10.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),4(8),5,9,11,13,15,17(21),19,24-decaene-2,23-dione;methane;7,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.03,10.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),4(8),5,9,11,13,15,17(21),19,24-decaene-2,23-dione

C42H18Br2N8O4S6 — CID 159285441

About 5,20-dibromo-7,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.03,10.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),4(8),5,9,11,13,15,17(21),19,24-decaene-2,23-dione;methane;7,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.03,10.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),4(8),5,9,11,13,15,17(21),19,24-decaene-2,23-dione

5,20-dibromo-7,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.03,10.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),4(8),5,9,11,13,15,17(21),19,24-decaene-2,23-dione;methane;7,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.03,10.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),4(8),5,9,11,13,15,17(21),19,24-decaene-2,23-dione (PubChem CID 159285441) has the molecular formula C42H18Br2N8O4S6 and a molecular weight of 1050.87 g/mol. Its IUPAC name is 5,20-dibromo-7,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.03,10.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),4(8),5,9,11,13,15,17(21),19,24-decaene-2,23-dione;methane;7,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.03,10.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),4(8),5,9,11,13,15,17(21),19,24-decaene-2,23-dione.

Molecular Properties

• Compound Name: 5,20-dibromo-7,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.03,10.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),4(8),5,9,11,13,15,17(21),19,24-decaene-2,23-dione;methane;7,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.03,10.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),4(8),5,9,11,13,15,17(21),19,24-decaene-2,23-dione
• PubChem CID: 159285441
• Molecular Formula: C42H18Br2N8O4S6
• Molecular Weight: 1050.87 g/mol
• Exact Mass: 1047.81
• IUPAC Name: 5,20-dibromo-7,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.03,10.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),4(8),5,9,11,13,15,17(21),19,24-decaene-2,23-dione;methane;7,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.03,10.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),4(8),5,9,11,13,15,17(21),19,24-decaene-2,23-dione
• SMILES: C.C.O=c1c2sc3c(=O)n4c(nc5scc(Br)c54)c4ccc(c2c34)c2nc3scc(Br)c3n12.O=c1c2sc3c(=O)n4c5ccsc5nc4c4ccc(c2c34)c2nc3sccc3n12
• InChI: InChI=1S/C20H4Br2N4O2S3.C20H6N4O2S3.2CH4/c21-7-3-29-17-11(7)25-15(23-17)5-1-2-6-10-9(5)13(19(25)27)31-14(10)20(28)26-12-8(22)4-30-18(12)24-16(6)26;25-19-13-11-7(15-21-17-9(23(15)19)3-5-27-17)1-2-8-12(11)14(29-13)20(26)24-10-4-6-28-18(10)22-16(8)24;;/h1-4H;1-6H;2*1H4
• InChIKey: KZLJKODEGVQTHM-UHFFFAOYSA-N
• XLogP: 11.85
• TPSA: 137.48 Ų
• H-Bond Acceptors: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.87
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,20-dibromo-7,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.03,10.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),4(8),5,9,11,13,15,17(21),19,24-decaene-2,23-dione;methane;7,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.03,10.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),4(8),5,9,11,13,15,17(21),19,24-decaene-2,23-dione?

The IUPAC name of 5,20-dibromo-7,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.03,10.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),4(8),5,9,11,13,15,17(21),19,24-decaene-2,23-dione;methane;7,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.03,10.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),4(8),5,9,11,13,15,17(21),19,24-decaene-2,23-dione (CID 159285441) is 5,20-dibromo-7,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.03,10.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),4(8),5,9,11,13,15,17(21),19,24-decaene-2,23-dione;methane;7,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.03,10.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),4(8),5,9,11,13,15,17(21),19,24-decaene-2,23-dione.

What is the SMILES notation for 5,20-dibromo-7,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.03,10.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),4(8),5,9,11,13,15,17(21),19,24-decaene-2,23-dione;methane;7,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.03,10.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),4(8),5,9,11,13,15,17(21),19,24-decaene-2,23-dione?

The canonical SMILES for 5,20-dibromo-7,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.03,10.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),4(8),5,9,11,13,15,17(21),19,24-decaene-2,23-dione;methane;7,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.03,10.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),4(8),5,9,11,13,15,17(21),19,24-decaene-2,23-dione is C.C.O=c1c2sc3c(=O)n4c(nc5scc(Br)c54)c4ccc(c2c34)c2nc3scc(Br)c3n12.O=c1c2sc3c(=O)n4c5ccsc5nc4c4ccc(c2c34)c2nc3sccc3n12.

What is the InChIKey of 5,20-dibromo-7,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.03,10.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),4(8),5,9,11,13,15,17(21),19,24-decaene-2,23-dione;methane;7,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.03,10.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),4(8),5,9,11,13,15,17(21),19,24-decaene-2,23-dione?

The InChIKey is KZLJKODEGVQTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H4Br2N4O2S3.C20H6N4O2S3.2CH4/c21-7-3-29-17-11(7)25-15(23-17)5-1-2-6-10-9(5)13(19(25)27)31-14(10)20(28)26-12-8(22)4-30-18(12)24-16(6)26;25-19-13-11-7(15-21-17-9(23(15)19)3-5-27-17)1-2-8-12(11)14(29-13)20(26)24-10-4-6-28-18(10)22-16(8)24;;/h1-4H;1-6H;2*1H4.

What are the key properties of 5,20-dibromo-7,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.03,10.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),4(8),5,9,11,13,15,17(21),19,24-decaene-2,23-dione;methane;7,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.03,10.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),4(8),5,9,11,13,15,17(21),19,24-decaene-2,23-dione?

5,20-dibromo-7,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.03,10.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),4(8),5,9,11,13,15,17(21),19,24-decaene-2,23-dione;methane;7,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.03,10.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),4(8),5,9,11,13,15,17(21),19,24-decaene-2,23-dione has a molecular weight of 1050.87 g/mol, XLogP of 11.85, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5,20-dibromo-7,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.03,10.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),4(8),5,9,11,13,15,17(21),19,24-decaene-2,23-dione;methane;7,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.03,10.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),4(8),5,9,11,13,15,17(21),19,24-decaene-2,23-dione is sourced from PubChem (CID 159285441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).