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

C42H33BrN6O3 — CID 67823051

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

ethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-methylimidazole-4-carboxylate (PubChem CID 67823051) has the molecular formula C42H33BrN6O3 and a molecular weight of 749.67 g/mol. Its IUPAC name is ethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-methylimidazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-methylimidazole-4-carboxylate
• PubChem CID: 67823051
• Molecular Formula: C42H33BrN6O3
• Molecular Weight: 749.67 g/mol
• Exact Mass: 748.18
• IUPAC Name: ethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-methylimidazole-4-carboxylate
• SMILES: CCOC(=O)c1c(C)ncn1Cc1c2ccocc-2c(Br)c1-c1ccccc1-c1nnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C42H33BrN6O3/c1-3-52-41(50)39-28(2)44-27-48(39)25-35-32-23-24-51-26-36(32)38(43)37(35)33-21-13-14-22-34(33)40-45-47-49(46-40)42(29-15-7-4-8-16-29,30-17-9-5-10-18-30)31-19-11-6-12-20-31/h4-24,26-27H,3,25H2,1-2H3
• InChIKey: JUFBUNCMEQBNII-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 100.86 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.67
LogP ≤ 5	9.04
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]-5-methylimidazole-4-carboxylate?

The IUPAC name of ethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-methylimidazole-4-carboxylate (CID 67823051) is ethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-methylimidazole-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]-5-methylimidazole-4-carboxylate?

The canonical SMILES for ethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-methylimidazole-4-carboxylate is CCOC(=O)c1c(C)ncn1Cc1c2ccocc-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]-5-methylimidazole-4-carboxylate?

The InChIKey is JUFBUNCMEQBNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33BrN6O3/c1-3-52-41(50)39-28(2)44-27-48(39)25-35-32-23-24-51-26-36(32)38(43)37(35)33-21-13-14-22-34(33)40-45-47-49(46-40)42(29-15-7-4-8-16-29,30-17-9-5-10-18-30)31-19-11-6-12-20-31/h4-24,26-27H,3,25H2,1-2H3.

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

ethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-methylimidazole-4-carboxylate has a molecular weight of 749.67 g/mol, XLogP of 9.04, 10 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]-5-methylimidazole-4-carboxylate is sourced from PubChem (CID 67823051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).