[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 2-butyl-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylate

C44H42N6O3 — CID 70051467

About [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 2-butyl-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylate

[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 2-butyl-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylate (PubChem CID 70051467) has the molecular formula C44H42N6O3 and a molecular weight of 702.86 g/mol. Its IUPAC name is [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 2-butyl-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylate.

Molecular Properties

• Compound Name: [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 2-butyl-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylate
• PubChem CID: 70051467
• Molecular Formula: C44H42N6O3
• Molecular Weight: 702.86 g/mol
• Exact Mass: 702.33
• IUPAC Name: [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 2-butyl-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylate
• SMILES: CCCCc1nc(C(=O)OCc2ccc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c(C(C)(C)O)[nH]1
• InChI: InChI=1S/C44H42N6O3/c1-4-5-25-38-45-39(40(46-38)43(2,3)52)42(51)53-30-31-26-28-32(29-27-31)36-23-15-16-24-37(36)41-47-48-49-50(41)44(33-17-9-6-10-18-33,34-19-11-7-12-20-34)35-21-13-8-14-22-35/h6-24,26-29,52H,4-5,25,30H2,1-3H3,(H,45,46)
• InChIKey: HUAQHXBATMKOBK-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 118.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.86
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 2-butyl-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylate?

The IUPAC name of [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 2-butyl-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylate (CID 70051467) is [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 2-butyl-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylate.

What is the SMILES notation for [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 2-butyl-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylate?

The canonical SMILES for [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 2-butyl-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylate is CCCCc1nc(C(=O)OCc2ccc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c(C(C)(C)O)[nH]1.

What is the InChIKey of [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 2-butyl-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylate?

The InChIKey is HUAQHXBATMKOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N6O3/c1-4-5-25-38-45-39(40(46-38)43(2,3)52)42(51)53-30-31-26-28-32(29-27-31)36-23-15-16-24-37(36)41-47-48-49-50(41)44(33-17-9-6-10-18-33,34-19-11-7-12-20-34)35-21-13-8-14-22-35/h6-24,26-29,52H,4-5,25,30H2,1-3H3,(H,45,46).

What are the key properties of [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 2-butyl-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylate?

[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 2-butyl-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylate has a molecular weight of 702.86 g/mol, XLogP of 8.50, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 2-butyl-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylate is sourced from PubChem (CID 70051467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).