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

C44H42N6O3 — CID 54501662

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

[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 1,2-diethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylate (PubChem CID 54501662) 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 1,2-diethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylate.

Molecular Properties

• Compound Name: [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 1,2-diethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylate
• PubChem CID: 54501662
• Molecular Formula: C44H42N6O3
• Molecular Weight: 702.86 g/mol
• Exact Mass: 702.33
• IUPAC Name: [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 1,2-diethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylate
• SMILES: CCc1nc(C(=O)OCc2ccc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c(C(C)(C)O)n1CC
• InChI: InChI=1S/C44H42N6O3/c1-5-38-45-39(40(43(3,4)52)49(38)6-2)42(51)53-30-31-26-28-32(29-27-31)36-24-16-17-25-37(36)41-46-47-48-50(41)44(33-18-10-7-11-19-33,34-20-12-8-13-21-34)35-22-14-9-15-23-35/h7-29,52H,5-6,30H2,1-4H3
• InChIKey: YCVZTSBSMWUGJC-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 107.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.86
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
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 [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 1,2-diethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylate?

The IUPAC name of [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 1,2-diethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylate (CID 54501662) is [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 1,2-diethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylate.

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

The canonical SMILES for [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 1,2-diethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylate is CCc1nc(C(=O)OCc2ccc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c(C(C)(C)O)n1CC.

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

The InChIKey is YCVZTSBSMWUGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N6O3/c1-5-38-45-39(40(43(3,4)52)49(38)6-2)42(51)53-30-31-26-28-32(29-27-31)36-24-16-17-25-37(36)41-46-47-48-50(41)44(33-18-10-7-11-19-33,34-20-12-8-13-21-34)35-22-14-9-15-23-35/h7-29,52H,5-6,30H2,1-4H3.

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

[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 1,2-diethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylate has a molecular weight of 702.86 g/mol, XLogP of 8.21, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 1,2-diethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylate is sourced from PubChem (CID 54501662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).