3-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-formylimidazole-4-carboxylic acid

C40H26BrClN6O4 — CID 88526280

About 3-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-formylimidazole-4-carboxylic acid

3-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-formylimidazole-4-carboxylic acid (PubChem CID 88526280) has the molecular formula C40H26BrClN6O4 and a molecular weight of 770.04 g/mol. Its IUPAC name is 3-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-formylimidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-formylimidazole-4-carboxylic acid
• PubChem CID: 88526280
• Molecular Formula: C40H26BrClN6O4
• Molecular Weight: 770.04 g/mol
• Exact Mass: 768.09
• IUPAC Name: 3-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-formylimidazole-4-carboxylic acid
• SMILES: O=Cc1nc(Cl)c(C(=O)O)n1Cc1ccc2oc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c(Br)c2c1
• InChI: InChI=1S/C40H26BrClN6O4/c41-34-31-22-25(23-47-33(24-49)43-37(42)35(47)39(50)51)20-21-32(31)52-36(34)29-18-10-11-19-30(29)38-44-46-48(45-38)40(26-12-4-1-5-13-26,27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-22,24H,23H2,(H,50,51)
• InChIKey: ADXFMWPHDQDLSY-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 128.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.04
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-formylimidazole-4-carboxylic acid?

The IUPAC name of 3-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-formylimidazole-4-carboxylic acid (CID 88526280) is 3-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-formylimidazole-4-carboxylic acid.

What is the SMILES notation for 3-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-formylimidazole-4-carboxylic acid?

The canonical SMILES for 3-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-formylimidazole-4-carboxylic acid is O=Cc1nc(Cl)c(C(=O)O)n1Cc1ccc2oc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c(Br)c2c1.

What is the InChIKey of 3-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-formylimidazole-4-carboxylic acid?

The InChIKey is ADXFMWPHDQDLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26BrClN6O4/c41-34-31-22-25(23-47-33(24-49)43-37(42)35(47)39(50)51)20-21-32(31)52-36(34)29-18-10-11-19-30(29)38-44-46-48(45-38)40(26-12-4-1-5-13-26,27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-22,24H,23H2,(H,50,51).

What are the key properties of 3-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-formylimidazole-4-carboxylic acid?

3-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-formylimidazole-4-carboxylic acid has a molecular weight of 770.04 g/mol, XLogP of 8.76, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-formylimidazole-4-carboxylic acid is sourced from PubChem (CID 88526280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).