methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methylpyridine-4-carboxylate

C48H43N7O2 — CID 10485211

About methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methylpyridine-4-carboxylate

methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methylpyridine-4-carboxylate (PubChem CID 10485211) has the molecular formula C48H43N7O2 and a molecular weight of 749.92 g/mol. Its IUPAC name is methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methylpyridine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methylpyridine-4-carboxylate
• PubChem CID: 10485211
• Molecular Formula: C48H43N7O2
• Molecular Weight: 749.92 g/mol
• Exact Mass: 749.35
• IUPAC Name: methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methylpyridine-4-carboxylate
• SMILES: CCCCc1nc(-c2cc(C(=O)OC)cc(C)n2)cn1Cc1ccc(-c2ccc(-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C48H43N7O2/c1-4-5-21-45-50-44(43-31-39(47(56)57-3)30-34(2)49-43)33-54(45)32-35-22-24-36(25-23-35)37-26-28-38(29-27-37)46-51-52-53-55(46)48(40-15-9-6-10-16-40,41-17-11-7-12-18-41)42-19-13-8-14-20-42/h6-20,22-31,33H,4-5,21,32H2,1-3H3
• InChIKey: WHPCGISTMLQCQL-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 100.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.92
LogP ≤ 5	9.59
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 methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methylpyridine-4-carboxylate?

The IUPAC name of methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methylpyridine-4-carboxylate (CID 10485211) is methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methylpyridine-4-carboxylate.

What is the SMILES notation for methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methylpyridine-4-carboxylate?

The canonical SMILES for methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methylpyridine-4-carboxylate is CCCCc1nc(-c2cc(C(=O)OC)cc(C)n2)cn1Cc1ccc(-c2ccc(-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1.

What is the InChIKey of methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methylpyridine-4-carboxylate?

The InChIKey is WHPCGISTMLQCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43N7O2/c1-4-5-21-45-50-44(43-31-39(47(56)57-3)30-34(2)49-43)33-54(45)32-35-22-24-36(25-23-35)37-26-28-38(29-27-37)46-51-52-53-55(46)48(40-15-9-6-10-16-40,41-17-11-7-12-18-41)42-19-13-8-14-20-42/h6-20,22-31,33H,4-5,21,32H2,1-3H3.

What are the key properties of methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methylpyridine-4-carboxylate?

methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methylpyridine-4-carboxylate has a molecular weight of 749.92 g/mol, XLogP of 9.59, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methylpyridine-4-carboxylate is sourced from PubChem (CID 10485211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).