4,9-dibromo-16-(2-decyltetradecyl)-3,10-dithia-16-azapentacyclo[10.7.0.02,6.07,11.014,18]nonadeca-1(19),2(6),4,7(11),8,12,14(18)-heptaene-15,17-dione

C40H53Br2NO2S2 — CID 102498716

About 4,9-dibromo-16-(2-decyltetradecyl)-3,10-dithia-16-azapentacyclo[10.7.0.02,6.07,11.014,18]nonadeca-1(19),2(6),4,7(11),8,12,14(18)-heptaene-15,17-dione

4,9-dibromo-16-(2-decyltetradecyl)-3,10-dithia-16-azapentacyclo[10.7.0.02,6.07,11.014,18]nonadeca-1(19),2(6),4,7(11),8,12,14(18)-heptaene-15,17-dione (PubChem CID 102498716) has the molecular formula C40H53Br2NO2S2 and a molecular weight of 803.81 g/mol. Its IUPAC name is 4,9-dibromo-16-(2-decyltetradecyl)-3,10-dithia-16-azapentacyclo[10.7.0.02,6.07,11.014,18]nonadeca-1(19),2(6),4,7(11),8,12,14(18)-heptaene-15,17-dione.

Molecular Properties

• Compound Name: 4,9-dibromo-16-(2-decyltetradecyl)-3,10-dithia-16-azapentacyclo[10.7.0.02,6.07,11.014,18]nonadeca-1(19),2(6),4,7(11),8,12,14(18)-heptaene-15,17-dione
• PubChem CID: 102498716
• Molecular Formula: C40H53Br2NO2S2
• Molecular Weight: 803.81 g/mol
• Exact Mass: 801.19
• IUPAC Name: 4,9-dibromo-16-(2-decyltetradecyl)-3,10-dithia-16-azapentacyclo[10.7.0.02,6.07,11.014,18]nonadeca-1(19),2(6),4,7(11),8,12,14(18)-heptaene-15,17-dione
• SMILES: CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)c2cc3c(cc2C1=O)c1sc(Br)cc1c1cc(Br)sc13
• InChI: InChI=1S/C40H53Br2NO2S2/c1-3-5-7-9-11-13-14-16-18-20-22-28(21-19-17-15-12-10-8-6-4-2)27-43-39(44)33-23-29-30(24-34(33)40(43)45)38-32(26-36(42)47-38)31-25-35(41)46-37(29)31/h23-26,28H,3-22,27H2,1-2H3
• InChIKey: DWEGOMSGCWZLGS-UHFFFAOYSA-N
• XLogP: 14.85
• TPSA: 37.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 22
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.81
LogP ≤ 5	14.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,9-dibromo-16-(2-decyltetradecyl)-3,10-dithia-16-azapentacyclo[10.7.0.02,6.07,11.014,18]nonadeca-1(19),2(6),4,7(11),8,12,14(18)-heptaene-15,17-dione?

The IUPAC name of 4,9-dibromo-16-(2-decyltetradecyl)-3,10-dithia-16-azapentacyclo[10.7.0.02,6.07,11.014,18]nonadeca-1(19),2(6),4,7(11),8,12,14(18)-heptaene-15,17-dione (CID 102498716) is 4,9-dibromo-16-(2-decyltetradecyl)-3,10-dithia-16-azapentacyclo[10.7.0.02,6.07,11.014,18]nonadeca-1(19),2(6),4,7(11),8,12,14(18)-heptaene-15,17-dione.

What is the SMILES notation for 4,9-dibromo-16-(2-decyltetradecyl)-3,10-dithia-16-azapentacyclo[10.7.0.02,6.07,11.014,18]nonadeca-1(19),2(6),4,7(11),8,12,14(18)-heptaene-15,17-dione?

The canonical SMILES for 4,9-dibromo-16-(2-decyltetradecyl)-3,10-dithia-16-azapentacyclo[10.7.0.02,6.07,11.014,18]nonadeca-1(19),2(6),4,7(11),8,12,14(18)-heptaene-15,17-dione is CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)c2cc3c(cc2C1=O)c1sc(Br)cc1c1cc(Br)sc13.

What is the InChIKey of 4,9-dibromo-16-(2-decyltetradecyl)-3,10-dithia-16-azapentacyclo[10.7.0.02,6.07,11.014,18]nonadeca-1(19),2(6),4,7(11),8,12,14(18)-heptaene-15,17-dione?

The InChIKey is DWEGOMSGCWZLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53Br2NO2S2/c1-3-5-7-9-11-13-14-16-18-20-22-28(21-19-17-15-12-10-8-6-4-2)27-43-39(44)33-23-29-30(24-34(33)40(43)45)38-32(26-36(42)47-38)31-25-35(41)46-37(29)31/h23-26,28H,3-22,27H2,1-2H3.

What are the key properties of 4,9-dibromo-16-(2-decyltetradecyl)-3,10-dithia-16-azapentacyclo[10.7.0.02,6.07,11.014,18]nonadeca-1(19),2(6),4,7(11),8,12,14(18)-heptaene-15,17-dione?

4,9-dibromo-16-(2-decyltetradecyl)-3,10-dithia-16-azapentacyclo[10.7.0.02,6.07,11.014,18]nonadeca-1(19),2(6),4,7(11),8,12,14(18)-heptaene-15,17-dione has a molecular weight of 803.81 g/mol, XLogP of 14.85, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9-dibromo-16-(2-decyltetradecyl)-3,10-dithia-16-azapentacyclo[10.7.0.02,6.07,11.014,18]nonadeca-1(19),2(6),4,7(11),8,12,14(18)-heptaene-15,17-dione is sourced from PubChem (CID 102498716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).