4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carbaldehyde;4-(1-tritylimidazol-4-yl)butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate

C64H64Cl2N8O3 — CID 90893175

About 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carbaldehyde;4-(1-tritylimidazol-4-yl)butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate

4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carbaldehyde;4-(1-tritylimidazol-4-yl)butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate (PubChem CID 90893175) has the molecular formula C64H64Cl2N8O3 and a molecular weight of 1064.18 g/mol. Its IUPAC name is 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carbaldehyde;4-(1-tritylimidazol-4-yl)butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carbaldehyde;4-(1-tritylimidazol-4-yl)butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate
• PubChem CID: 90893175
• Molecular Formula: C64H64Cl2N8O3
• Molecular Weight: 1064.18 g/mol
• Exact Mass: 1062.45
• IUPAC Name: 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carbaldehyde;4-(1-tritylimidazol-4-yl)butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate
• SMILES: O=C(OCCCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1.O=CN1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
• InChI: InChI=1S/C45H44ClN5O2.C19H20ClN3O/c46-39-23-24-41-35(31-39)22-21-34-13-12-25-47-42(34)43(41)49-26-28-50(29-27-49)44(52)53-30-11-10-20-40-32-51(33-48-40)45(36-14-4-1-5-15-36,37-16-6-2-7-17-37)38-18-8-3-9-19-38;20-16-5-6-17-15(12-16)4-3-14-2-1-7-21-18(14)19(17)23-10-8-22(13-24)9-11-23/h1-9,12-19,23-25,31-33,43H,10-11,20-22,26-30H2;1-2,5-7,12-13,19H,3-4,8-11H2
• InChIKey: DQYBOOJEZYCVJM-UHFFFAOYSA-N
• XLogP: 11.43
• TPSA: 99.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1064.18
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carbaldehyde;4-(1-tritylimidazol-4-yl)butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate?

The IUPAC name of 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carbaldehyde;4-(1-tritylimidazol-4-yl)butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate (CID 90893175) is 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carbaldehyde;4-(1-tritylimidazol-4-yl)butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate.

What is the SMILES notation for 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carbaldehyde;4-(1-tritylimidazol-4-yl)butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate?

The canonical SMILES for 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carbaldehyde;4-(1-tritylimidazol-4-yl)butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate is O=C(OCCCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1.O=CN1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1.

What is the InChIKey of 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carbaldehyde;4-(1-tritylimidazol-4-yl)butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate?

The InChIKey is DQYBOOJEZYCVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44ClN5O2.C19H20ClN3O/c46-39-23-24-41-35(31-39)22-21-34-13-12-25-47-42(34)43(41)49-26-28-50(29-27-49)44(52)53-30-11-10-20-40-32-51(33-48-40)45(36-14-4-1-5-15-36,37-16-6-2-7-17-37)38-18-8-3-9-19-38;20-16-5-6-17-15(12-16)4-3-14-2-1-7-21-18(14)19(17)23-10-8-22(13-24)9-11-23/h1-9,12-19,23-25,31-33,43H,10-11,20-22,26-30H2;1-2,5-7,12-13,19H,3-4,8-11H2.

What are the key properties of 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carbaldehyde;4-(1-tritylimidazol-4-yl)butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate?

4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carbaldehyde;4-(1-tritylimidazol-4-yl)butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate has a molecular weight of 1064.18 g/mol, XLogP of 11.43, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carbaldehyde;4-(1-tritylimidazol-4-yl)butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 90893175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).