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

C45H41N7O — CID 70226788

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

2-butyl-5-[3-methyl-2-oxo-1-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]butyl]-1H-imidazole-4-carbonitrile (PubChem CID 70226788) has the molecular formula C45H41N7O and a molecular weight of 695.87 g/mol. Its IUPAC name is 2-butyl-5-[3-methyl-2-oxo-1-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]butyl]-1H-imidazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-butyl-5-[3-methyl-2-oxo-1-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]butyl]-1H-imidazole-4-carbonitrile
• PubChem CID: 70226788
• Molecular Formula: C45H41N7O
• Molecular Weight: 695.87 g/mol
• Exact Mass: 695.34
• IUPAC Name: 2-butyl-5-[3-methyl-2-oxo-1-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]butyl]-1H-imidazole-4-carbonitrile
• SMILES: CCCCc1nc(C#N)c(C(C(=O)C(C)C)c2ccc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)[nH]1
• InChI: InChI=1S/C45H41N7O/c1-4-5-25-40-47-39(30-46)42(48-40)41(43(53)31(2)3)33-28-26-32(27-29-33)37-23-15-16-24-38(37)44-49-50-51-52(44)45(34-17-9-6-10-18-34,35-19-11-7-12-20-35)36-21-13-8-14-22-36/h6-24,26-29,31,41H,4-5,25H2,1-3H3,(H,47,48)
• InChIKey: YGGSIPRVIPPOLX-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 113.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.87
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[3-methyl-2-oxo-1-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]butyl]-1H-imidazole-4-carbonitrile?

The IUPAC name of 2-butyl-5-[3-methyl-2-oxo-1-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]butyl]-1H-imidazole-4-carbonitrile (CID 70226788) is 2-butyl-5-[3-methyl-2-oxo-1-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]butyl]-1H-imidazole-4-carbonitrile.

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

The canonical SMILES for 2-butyl-5-[3-methyl-2-oxo-1-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]butyl]-1H-imidazole-4-carbonitrile is CCCCc1nc(C#N)c(C(C(=O)C(C)C)c2ccc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)[nH]1.

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

The InChIKey is YGGSIPRVIPPOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41N7O/c1-4-5-25-40-47-39(30-46)42(48-40)41(43(53)31(2)3)33-28-26-32(27-29-33)37-23-15-16-24-38(37)44-49-50-51-52(44)45(34-17-9-6-10-18-34,35-19-11-7-12-20-35)36-21-13-8-14-22-36/h6-24,26-29,31,41H,4-5,25H2,1-3H3,(H,47,48).

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

2-butyl-5-[3-methyl-2-oxo-1-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]butyl]-1H-imidazole-4-carbonitrile has a molecular weight of 695.87 g/mol, XLogP of 9.14, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-5-[3-methyl-2-oxo-1-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]butyl]-1H-imidazole-4-carbonitrile is sourced from PubChem (CID 70226788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).