ethyl 4-(6-bromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate;ethyl 4-(6,12-dibromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate;methane

C45H45Br3Cl2N6O8 — CID 159991038

About ethyl 4-(6-bromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate;ethyl 4-(6,12-dibromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate;methane

ethyl 4-(6-bromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate;ethyl 4-(6,12-dibromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate;methane (PubChem CID 159991038) has the molecular formula C45H45Br3Cl2N6O8 and a molecular weight of 1108.51 g/mol. Its IUPAC name is ethyl 4-(6-bromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate;ethyl 4-(6,12-dibromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate;methane.

Molecular Properties

• Compound Name: ethyl 4-(6-bromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate;ethyl 4-(6,12-dibromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate;methane
• PubChem CID: 159991038
• Molecular Formula: C45H45Br3Cl2N6O8
• Molecular Weight: 1108.51 g/mol
• Exact Mass: 1104.02
• IUPAC Name: ethyl 4-(6-bromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate;ethyl 4-(6,12-dibromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate;methane
• SMILES: C.CCOC(=O)N1CCC(=C2c3cc([N+](=O)[O-])c(Cl)c(Br)c3CCc3cc(Br)cnc32)CC1.CCOC(=O)N1CCC(=C2c3cc([N+](=O)[O-])c(Cl)cc3CCc3cc(Br)cnc32)CC1
• InChI: InChI=1S/C22H20Br2ClN3O4.C22H21BrClN3O4.CH4/c1-2-32-22(29)27-7-5-12(6-8-27)18-16-10-17(28(30)31)20(25)19(24)15(16)4-3-13-9-14(23)11-26-21(13)18;1-2-31-22(28)26-7-5-13(6-8-26)20-17-11-19(27(29)30)18(24)10-14(17)3-4-15-9-16(23)12-25-21(15)20;/h9-11H,2-8H2,1H3;9-12H,2-8H2,1H3;1H4
• InChIKey: OGYHYOGPISKJSF-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 171.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1108.51
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-bromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate;ethyl 4-(6,12-dibromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate;methane?

The IUPAC name of ethyl 4-(6-bromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate;ethyl 4-(6,12-dibromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate;methane (CID 159991038) is ethyl 4-(6-bromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate;ethyl 4-(6,12-dibromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate;methane.

What is the SMILES notation for ethyl 4-(6-bromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate;ethyl 4-(6,12-dibromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate;methane?

The canonical SMILES for ethyl 4-(6-bromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate;ethyl 4-(6,12-dibromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate;methane is C.CCOC(=O)N1CCC(=C2c3cc([N+](=O)[O-])c(Cl)c(Br)c3CCc3cc(Br)cnc32)CC1.CCOC(=O)N1CCC(=C2c3cc([N+](=O)[O-])c(Cl)cc3CCc3cc(Br)cnc32)CC1.

What is the InChIKey of ethyl 4-(6-bromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate;ethyl 4-(6,12-dibromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate;methane?

The InChIKey is OGYHYOGPISKJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Br2ClN3O4.C22H21BrClN3O4.CH4/c1-2-32-22(29)27-7-5-12(6-8-27)18-16-10-17(28(30)31)20(25)19(24)15(16)4-3-13-9-14(23)11-26-21(13)18;1-2-31-22(28)26-7-5-13(6-8-26)20-17-11-19(27(29)30)18(24)10-14(17)3-4-15-9-16(23)12-25-21(15)20;/h9-11H,2-8H2,1H3;9-12H,2-8H2,1H3;1H4.

What are the key properties of ethyl 4-(6-bromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate;ethyl 4-(6,12-dibromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate;methane?

ethyl 4-(6-bromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate;ethyl 4-(6,12-dibromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate;methane has a molecular weight of 1108.51 g/mol, XLogP of 12.52, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(6-bromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate;ethyl 4-(6,12-dibromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate;methane is sourced from PubChem (CID 159991038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).