ethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-propylimidazole-4-carboxylate

C48H45BrN6O3 — CID 67822911

About ethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-propylimidazole-4-carboxylate

ethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-propylimidazole-4-carboxylate (PubChem CID 67822911) has the molecular formula C48H45BrN6O3 and a molecular weight of 833.83 g/mol. Its IUPAC name is ethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-propylimidazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-propylimidazole-4-carboxylate
• PubChem CID: 67822911
• Molecular Formula: C48H45BrN6O3
• Molecular Weight: 833.83 g/mol
• Exact Mass: 832.27
• IUPAC Name: ethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-propylimidazole-4-carboxylate
• SMILES: CCCCc1nc(CCC)c(C(=O)OCC)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1-c1nnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C48H45BrN6O3/c1-4-7-28-42-50-41(19-5-2)45(47(56)58-6-3)54(42)31-39-36-29-30-57-32-40(36)44(49)43(39)37-26-17-18-27-38(37)46-51-53-55(52-46)48(33-20-11-8-12-21-33,34-22-13-9-14-23-34)35-24-15-10-16-25-35/h8-18,20-27,29-30,32H,4-7,19,28,31H2,1-3H3
• InChIKey: GMKXZRZNSMITMG-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 100.86 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.83
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-propylimidazole-4-carboxylate?

The IUPAC name of ethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-propylimidazole-4-carboxylate (CID 67822911) is ethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-propylimidazole-4-carboxylate.

What is the SMILES notation for ethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-propylimidazole-4-carboxylate?

The canonical SMILES for ethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-propylimidazole-4-carboxylate is CCCCc1nc(CCC)c(C(=O)OCC)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1-c1nnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of ethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-propylimidazole-4-carboxylate?

The InChIKey is GMKXZRZNSMITMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H45BrN6O3/c1-4-7-28-42-50-41(19-5-2)45(47(56)58-6-3)54(42)31-39-36-29-30-57-32-40(36)44(49)43(39)37-26-17-18-27-38(37)46-51-53-55(52-46)48(33-20-11-8-12-21-33,34-22-13-9-14-23-34)35-24-15-10-16-25-35/h8-18,20-27,29-30,32H,4-7,19,28,31H2,1-3H3.

What are the key properties of ethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-propylimidazole-4-carboxylate?

ethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-propylimidazole-4-carboxylate has a molecular weight of 833.83 g/mol, XLogP of 11.02, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-propylimidazole-4-carboxylate is sourced from PubChem (CID 67822911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).