[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 5-(2-hydroxypropan-2-yl)-1-methyl-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)-2-propyl-2H-imidazole-4-carboxylate

C48H46N6O6 — CID 67117056

About [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 5-(2-hydroxypropan-2-yl)-1-methyl-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)-2-propyl-2H-imidazole-4-carboxylate

[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 5-(2-hydroxypropan-2-yl)-1-methyl-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)-2-propyl-2H-imidazole-4-carboxylate (PubChem CID 67117056) has the molecular formula C48H46N6O6 and a molecular weight of 802.93 g/mol. Its IUPAC name is [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 5-(2-hydroxypropan-2-yl)-1-methyl-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)-2-propyl-2H-imidazole-4-carboxylate.

Molecular Properties

• Compound Name: [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 5-(2-hydroxypropan-2-yl)-1-methyl-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)-2-propyl-2H-imidazole-4-carboxylate
• PubChem CID: 67117056
• Molecular Formula: C48H46N6O6
• Molecular Weight: 802.93 g/mol
• Exact Mass: 802.35
• IUPAC Name: [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 5-(2-hydroxypropan-2-yl)-1-methyl-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)-2-propyl-2H-imidazole-4-carboxylate
• SMILES: CCCC1N(C)C(C(C)(C)O)=C(C(=O)OCc2ccc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)N1c1oc(=O)oc1C
• InChI: InChI=1S/C48H46N6O6/c1-6-18-40-52(5)42(47(3,4)57)41(53(40)44-32(2)59-46(56)60-44)45(55)58-31-33-27-29-34(30-28-33)38-25-16-17-26-39(38)43-49-50-51-54(43)48(35-19-10-7-11-20-35,36-21-12-8-13-22-36)37-23-14-9-15-24-37/h7-17,19-30,40,57H,6,18,31H2,1-5H3
• InChIKey: VKHMMLUFZWHVCC-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 139.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.93
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 5-(2-hydroxypropan-2-yl)-1-methyl-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)-2-propyl-2H-imidazole-4-carboxylate?

The IUPAC name of [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 5-(2-hydroxypropan-2-yl)-1-methyl-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)-2-propyl-2H-imidazole-4-carboxylate (CID 67117056) is [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 5-(2-hydroxypropan-2-yl)-1-methyl-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)-2-propyl-2H-imidazole-4-carboxylate.

What is the SMILES notation for [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 5-(2-hydroxypropan-2-yl)-1-methyl-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)-2-propyl-2H-imidazole-4-carboxylate?

The canonical SMILES for [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 5-(2-hydroxypropan-2-yl)-1-methyl-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)-2-propyl-2H-imidazole-4-carboxylate is CCCC1N(C)C(C(C)(C)O)=C(C(=O)OCc2ccc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)N1c1oc(=O)oc1C.

What is the InChIKey of [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 5-(2-hydroxypropan-2-yl)-1-methyl-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)-2-propyl-2H-imidazole-4-carboxylate?

The InChIKey is VKHMMLUFZWHVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46N6O6/c1-6-18-40-52(5)42(47(3,4)57)41(53(40)44-32(2)59-46(56)60-44)45(55)58-31-33-27-29-34(30-28-33)38-25-16-17-26-39(38)43-49-50-51-54(43)48(35-19-10-7-11-20-35,36-21-12-8-13-22-36)37-23-14-9-15-24-37/h7-17,19-30,40,57H,6,18,31H2,1-5H3.

What are the key properties of [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 5-(2-hydroxypropan-2-yl)-1-methyl-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)-2-propyl-2H-imidazole-4-carboxylate?

[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 5-(2-hydroxypropan-2-yl)-1-methyl-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)-2-propyl-2H-imidazole-4-carboxylate has a molecular weight of 802.93 g/mol, XLogP of 8.31, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl 5-(2-hydroxypropan-2-yl)-1-methyl-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)-2-propyl-2H-imidazole-4-carboxylate is sourced from PubChem (CID 67117056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).