methyl 5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C43H35F5N6O2 — CID 10908851

About methyl 5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

methyl 5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 10908851) has the molecular formula C43H35F5N6O2 and a molecular weight of 762.78 g/mol. Its IUPAC name is methyl 5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 10908851
• Molecular Formula: C43H35F5N6O2
• Molecular Weight: 762.78 g/mol
• Exact Mass: 762.27
• IUPAC Name: methyl 5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• SMILES: CCCc1nc(C(F)(F)C(F)(F)F)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
• InChI: InChI=1S/C43H35F5N6O2/c1-3-15-36-49-38(42(44,45)43(46,47)48)37(40(55)56-2)53(36)28-29-24-26-30(27-25-29)34-22-13-14-23-35(34)39-50-52-54(51-39)41(31-16-7-4-8-17-31,32-18-9-5-10-19-32)33-20-11-6-12-21-33/h4-14,16-27H,3,15,28H2,1-2H3
• InChIKey: RASLTBPXFQXDMQ-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 87.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.78
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of methyl 5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 10908851) is methyl 5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

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

The canonical SMILES for methyl 5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCc1nc(C(F)(F)C(F)(F)F)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1.

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

The InChIKey is RASLTBPXFQXDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35F5N6O2/c1-3-15-36-49-38(42(44,45)43(46,47)48)37(40(55)56-2)53(36)28-29-24-26-30(27-25-29)34-22-13-14-23-35(34)39-50-52-54(51-39)41(31-16-7-4-8-17-31,32-18-9-5-10-19-32)33-20-11-6-12-21-33/h4-14,16-27H,3,15,28H2,1-2H3.

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

methyl 5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 762.78 g/mol, XLogP of 9.49, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 10908851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).