8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C27H17ClN4O8S2 — CID 43850051

About 8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 43850051) has the molecular formula C27H17ClN4O8S2 and a molecular weight of 625.04 g/mol. Its IUPAC name is 8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: 8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 43850051
• Molecular Formula: C27H17ClN4O8S2
• Molecular Weight: 625.04 g/mol
• Exact Mass: 624.02
• IUPAC Name: 8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: O=C1C2Sc3[nH]c(=O)sc3C(c3cc([N+](=O)[O-])ccc3OCc3cccc(Cl)c3)C2C(=O)N1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H17ClN4O8S2/c28-14-3-1-2-13(10-14)12-40-19-9-8-17(32(38)39)11-18(19)20-21-23(41-24-22(20)42-27(35)29-24)26(34)30(25(21)33)15-4-6-16(7-5-15)31(36)37/h1-11,20-21,23H,12H2,(H,29,35)
• InChIKey: OXRNWQXPYWGBLQ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 165.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.04
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of 8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 43850051) is 8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

What is the SMILES notation for 8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for 8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is O=C1C2Sc3[nH]c(=O)sc3C(c3cc([N+](=O)[O-])ccc3OCc3cccc(Cl)c3)C2C(=O)N1c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is OXRNWQXPYWGBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClN4O8S2/c28-14-3-1-2-13(10-14)12-40-19-9-8-17(32(38)39)11-18(19)20-21-23(41-24-22(20)42-27(35)29-24)26(34)30(25(21)33)15-4-6-16(7-5-15)31(36)37/h1-11,20-21,23H,12H2,(H,29,35).

What are the key properties of 8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 625.04 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 43850051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).