5,20-dibromo-12,13-dioctyl-7,18,27-trithia-3,22-diazaoctacyclo[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;7,18-dibromo-12,13-dioctyl-5,20,27-trithia-9,16-diazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.016,23.017,21]heptacosa-1(26),2,4(8),6,11,13,17(21),18,22,24-decaene-10,15-dione;7,20-dibromo-12,13-dioctyl-5,18,27-trithia-9,22-diazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),2,4(8),6,11,13,15,17(21),19,24-decaene-10,23-dione

C114H114Br6N6O6S9 — CID 161083418

About 5,20-dibromo-12,13-dioctyl-7,18,27-trithia-3,22-diazaoctacyclo[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;7,18-dibromo-12,13-dioctyl-5,20,27-trithia-9,16-diazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.016,23.017,21]heptacosa-1(26),2,4(8),6,11,13,17(21),18,22,24-decaene-10,15-dione;7,20-dibromo-12,13-dioctyl-5,18,27-trithia-9,22-diazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),2,4(8),6,11,13,15,17(21),19,24-decaene-10,23-dione

5,20-dibromo-12,13-dioctyl-7,18,27-trithia-3,22-diazaoctacyclo[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;7,18-dibromo-12,13-dioctyl-5,20,27-trithia-9,16-diazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.016,23.017,21]heptacosa-1(26),2,4(8),6,11,13,17(21),18,22,24-decaene-10,15-dione;7,20-dibromo-12,13-dioctyl-5,18,27-trithia-9,22-diazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),2,4(8),6,11,13,15,17(21),19,24-decaene-10,23-dione (PubChem CID 161083418) has the molecular formula C114H114Br6N6O6S9 and a molecular weight of 2432.23 g/mol. Its IUPAC name is 5,20-dibromo-12,13-dioctyl-7,18,27-trithia-3,22-diazaoctacyclo[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;7,18-dibromo-12,13-dioctyl-5,20,27-trithia-9,16-diazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.016,23.017,21]heptacosa-1(26),2,4(8),6,11,13,17(21),18,22,24-decaene-10,15-dione;7,20-dibromo-12,13-dioctyl-5,18,27-trithia-9,22-diazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),2,4(8),6,11,13,15,17(21),19,24-decaene-10,23-dione.

Molecular Properties

• Compound Name: 5,20-dibromo-12,13-dioctyl-7,18,27-trithia-3,22-diazaoctacyclo[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;7,18-dibromo-12,13-dioctyl-5,20,27-trithia-9,16-diazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.016,23.017,21]heptacosa-1(26),2,4(8),6,11,13,17(21),18,22,24-decaene-10,15-dione;7,20-dibromo-12,13-dioctyl-5,18,27-trithia-9,22-diazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),2,4(8),6,11,13,15,17(21),19,24-decaene-10,23-dione
• PubChem CID: 161083418
• Molecular Formula: C114H114Br6N6O6S9
• Molecular Weight: 2432.23 g/mol
• Exact Mass: 2424.14
• IUPAC Name: 5,20-dibromo-12,13-dioctyl-7,18,27-trithia-3,22-diazaoctacyclo[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;7,18-dibromo-12,13-dioctyl-5,20,27-trithia-9,16-diazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.016,23.017,21]heptacosa-1(26),2,4(8),6,11,13,17(21),18,22,24-decaene-10,15-dione;7,20-dibromo-12,13-dioctyl-5,18,27-trithia-9,22-diazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),2,4(8),6,11,13,15,17(21),19,24-decaene-10,23-dione
• SMILES: CCCCCCCCc1c(CCCCCCCC)c2c(=O)n3c(cc4scc(Br)c43)c3sc4c(c1c(=O)n1c4cc4scc(Br)c41)c23.CCCCCCCCc1c(CCCCCCCC)c2c3c(sc4c(=O)n5c(cc6scc(Br)c65)c1c43)c(=O)n1c2cc2scc(Br)c21.CCCCCCCCc1c(CCCCCCCC)c2c3c(sc4c3c1c(=O)n1c4cc3scc(Br)c31)c(=O)n1c2cc2scc(Br)c21
• InChI: InChI=1S/3C38H38Br2N2O2S3/c1-3-5-7-9-11-13-15-21-22(16-14-12-10-8-6-4-2)30-32-31-29(21)37(43)41-25(17-27-33(41)23(39)19-45-27)35(31)47-36(32)26-18-28-34(24(40)20-46-28)42(26)38(30)44;1-3-5-7-9-11-13-15-21-22(16-14-12-10-8-6-4-2)30-32-31-29(21)25-17-27-33(23(39)19-45-27)41(25)38(44)36(31)47-35(32)26-18-28-34(24(40)20-46-28)42(26)37(30)43;1-3-5-7-9-11-13-15-21-22(16-14-12-10-8-6-4-2)30-26-18-28-34(24(40)20-46-28)42(26)38(44)36-32(30)31-29(21)25-17-27-33(23(39)19-45-27)41(25)37(43)35(31)47-36/h3*17-20H,3-16H2,1-2H3
• InChIKey: UGEWMGKXIFKGOU-UHFFFAOYSA-N
• XLogP: 39.21
• TPSA: 128.88 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 42
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2432.23
LogP ≤ 5	39.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,20-dibromo-12,13-dioctyl-7,18,27-trithia-3,22-diazaoctacyclo[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;7,18-dibromo-12,13-dioctyl-5,20,27-trithia-9,16-diazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.016,23.017,21]heptacosa-1(26),2,4(8),6,11,13,17(21),18,22,24-decaene-10,15-dione;7,20-dibromo-12,13-dioctyl-5,18,27-trithia-9,22-diazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),2,4(8),6,11,13,15,17(21),19,24-decaene-10,23-dione?

The IUPAC name of 5,20-dibromo-12,13-dioctyl-7,18,27-trithia-3,22-diazaoctacyclo[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;7,18-dibromo-12,13-dioctyl-5,20,27-trithia-9,16-diazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.016,23.017,21]heptacosa-1(26),2,4(8),6,11,13,17(21),18,22,24-decaene-10,15-dione;7,20-dibromo-12,13-dioctyl-5,18,27-trithia-9,22-diazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),2,4(8),6,11,13,15,17(21),19,24-decaene-10,23-dione (CID 161083418) is 5,20-dibromo-12,13-dioctyl-7,18,27-trithia-3,22-diazaoctacyclo[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;7,18-dibromo-12,13-dioctyl-5,20,27-trithia-9,16-diazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.016,23.017,21]heptacosa-1(26),2,4(8),6,11,13,17(21),18,22,24-decaene-10,15-dione;7,20-dibromo-12,13-dioctyl-5,18,27-trithia-9,22-diazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),2,4(8),6,11,13,15,17(21),19,24-decaene-10,23-dione.

What is the SMILES notation for 5,20-dibromo-12,13-dioctyl-7,18,27-trithia-3,22-diazaoctacyclo[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;7,18-dibromo-12,13-dioctyl-5,20,27-trithia-9,16-diazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.016,23.017,21]heptacosa-1(26),2,4(8),6,11,13,17(21),18,22,24-decaene-10,15-dione;7,20-dibromo-12,13-dioctyl-5,18,27-trithia-9,22-diazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),2,4(8),6,11,13,15,17(21),19,24-decaene-10,23-dione?

The canonical SMILES for 5,20-dibromo-12,13-dioctyl-7,18,27-trithia-3,22-diazaoctacyclo[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;7,18-dibromo-12,13-dioctyl-5,20,27-trithia-9,16-diazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.016,23.017,21]heptacosa-1(26),2,4(8),6,11,13,17(21),18,22,24-decaene-10,15-dione;7,20-dibromo-12,13-dioctyl-5,18,27-trithia-9,22-diazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),2,4(8),6,11,13,15,17(21),19,24-decaene-10,23-dione is CCCCCCCCc1c(CCCCCCCC)c2c(=O)n3c(cc4scc(Br)c43)c3sc4c(c1c(=O)n1c4cc4scc(Br)c41)c23.CCCCCCCCc1c(CCCCCCCC)c2c3c(sc4c(=O)n5c(cc6scc(Br)c65)c1c43)c(=O)n1c2cc2scc(Br)c21.CCCCCCCCc1c(CCCCCCCC)c2c3c(sc4c3c1c(=O)n1c4cc3scc(Br)c31)c(=O)n1c2cc2scc(Br)c21.

What is the InChIKey of 5,20-dibromo-12,13-dioctyl-7,18,27-trithia-3,22-diazaoctacyclo[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;7,18-dibromo-12,13-dioctyl-5,20,27-trithia-9,16-diazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.016,23.017,21]heptacosa-1(26),2,4(8),6,11,13,17(21),18,22,24-decaene-10,15-dione;7,20-dibromo-12,13-dioctyl-5,18,27-trithia-9,22-diazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),2,4(8),6,11,13,15,17(21),19,24-decaene-10,23-dione?

The InChIKey is UGEWMGKXIFKGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C38H38Br2N2O2S3/c1-3-5-7-9-11-13-15-21-22(16-14-12-10-8-6-4-2)30-32-31-29(21)37(43)41-25(17-27-33(41)23(39)19-45-27)35(31)47-36(32)26-18-28-34(24(40)20-46-28)42(26)38(30)44;1-3-5-7-9-11-13-15-21-22(16-14-12-10-8-6-4-2)30-32-31-29(21)25-17-27-33(23(39)19-45-27)41(25)38(44)36(31)47-35(32)26-18-28-34(24(40)20-46-28)42(26)37(30)43;1-3-5-7-9-11-13-15-21-22(16-14-12-10-8-6-4-2)30-26-18-28-34(24(40)20-46-28)42(26)38(44)36-32(30)31-29(21)25-17-27-33(23(39)19-45-27)41(25)37(43)35(31)47-36/h3*17-20H,3-16H2,1-2H3.

What are the key properties of 5,20-dibromo-12,13-dioctyl-7,18,27-trithia-3,22-diazaoctacyclo[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;7,18-dibromo-12,13-dioctyl-5,20,27-trithia-9,16-diazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.016,23.017,21]heptacosa-1(26),2,4(8),6,11,13,17(21),18,22,24-decaene-10,15-dione;7,20-dibromo-12,13-dioctyl-5,18,27-trithia-9,22-diazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),2,4(8),6,11,13,15,17(21),19,24-decaene-10,23-dione?

5,20-dibromo-12,13-dioctyl-7,18,27-trithia-3,22-diazaoctacyclo[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;7,18-dibromo-12,13-dioctyl-5,20,27-trithia-9,16-diazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.016,23.017,21]heptacosa-1(26),2,4(8),6,11,13,17(21),18,22,24-decaene-10,15-dione;7,20-dibromo-12,13-dioctyl-5,18,27-trithia-9,22-diazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),2,4(8),6,11,13,15,17(21),19,24-decaene-10,23-dione has a molecular weight of 2432.23 g/mol, XLogP of 39.21, 42 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5,20-dibromo-12,13-dioctyl-7,18,27-trithia-3,22-diazaoctacyclo[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;7,18-dibromo-12,13-dioctyl-5,20,27-trithia-9,16-diazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.016,23.017,21]heptacosa-1(26),2,4(8),6,11,13,17(21),18,22,24-decaene-10,15-dione;7,20-dibromo-12,13-dioctyl-5,18,27-trithia-9,22-diazaoctacyclo[22.2.1.02,9.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),2,4(8),6,11,13,15,17(21),19,24-decaene-10,23-dione is sourced from PubChem (CID 161083418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).