2-butyl-5-(2,2-dimethylpropanoyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonitrile

C46H43N7O — CID 19036161

About 2-butyl-5-(2,2-dimethylpropanoyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonitrile

2-butyl-5-(2,2-dimethylpropanoyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonitrile (PubChem CID 19036161) has the molecular formula C46H43N7O and a molecular weight of 709.90 g/mol. Its IUPAC name is 2-butyl-5-(2,2-dimethylpropanoyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-butyl-5-(2,2-dimethylpropanoyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonitrile
• PubChem CID: 19036161
• Molecular Formula: C46H43N7O
• Molecular Weight: 709.90 g/mol
• Exact Mass: 709.35
• IUPAC Name: 2-butyl-5-(2,2-dimethylpropanoyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonitrile
• SMILES: CCCCc1nc(C(=O)C(C)(C)C)c(C#N)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C46H43N7O/c1-5-6-26-41-48-42(43(54)45(2,3)4)40(31-47)52(41)32-33-27-29-34(30-28-33)38-24-16-17-25-39(38)44-49-50-51-53(44)46(35-18-10-7-11-19-35,36-20-12-8-13-21-36)37-22-14-9-15-23-37/h7-25,27-30H,5-6,26,32H2,1-4H3
• InChIKey: NJRPKUKJXROYNH-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 102.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.90
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	0
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 2-butyl-5-(2,2-dimethylpropanoyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonitrile?

The IUPAC name of 2-butyl-5-(2,2-dimethylpropanoyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonitrile (CID 19036161) is 2-butyl-5-(2,2-dimethylpropanoyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonitrile.

What is the SMILES notation for 2-butyl-5-(2,2-dimethylpropanoyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonitrile?

The canonical SMILES for 2-butyl-5-(2,2-dimethylpropanoyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonitrile is CCCCc1nc(C(=O)C(C)(C)C)c(C#N)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-butyl-5-(2,2-dimethylpropanoyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonitrile?

The InChIKey is NJRPKUKJXROYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H43N7O/c1-5-6-26-41-48-42(43(54)45(2,3)4)40(31-47)52(41)32-33-27-29-34(30-28-33)38-24-16-17-25-39(38)44-49-50-51-53(44)46(35-18-10-7-11-19-35,36-20-12-8-13-21-36)37-22-14-9-15-23-37/h7-25,27-30H,5-6,26,32H2,1-4H3.

What are the key properties of 2-butyl-5-(2,2-dimethylpropanoyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonitrile?

2-butyl-5-(2,2-dimethylpropanoyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonitrile has a molecular weight of 709.90 g/mol, XLogP of 9.54, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-5-(2,2-dimethylpropanoyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonitrile is sourced from PubChem (CID 19036161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).