2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyrimidine

C44H38N8 — CID 10372378

About 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyrimidine

2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyrimidine (PubChem CID 10372378) has the molecular formula C44H38N8 and a molecular weight of 678.84 g/mol. Its IUPAC name is 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyrimidine.

Molecular Properties

• Compound Name: 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyrimidine
• PubChem CID: 10372378
• Molecular Formula: C44H38N8
• Molecular Weight: 678.84 g/mol
• Exact Mass: 678.32
• IUPAC Name: 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyrimidine
• SMILES: CCCCc1nc(-c2ncccn2)cn1Cc1ccc(-c2ccc(-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C44H38N8/c1-2-3-20-41-47-40(42-45-29-13-30-46-42)32-51(41)31-33-21-23-34(24-22-33)35-25-27-36(28-26-35)43-48-49-50-52(43)44(37-14-7-4-8-15-37,38-16-9-5-10-17-38)39-18-11-6-12-19-39/h4-19,21-30,32H,2-3,20,31H2,1H3
• InChIKey: ZAMIWMOZTOOODM-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 87.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.84
LogP ≤ 5	8.89
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-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyrimidine?

The IUPAC name of 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyrimidine (CID 10372378) is 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyrimidine.

What is the SMILES notation for 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyrimidine?

The canonical SMILES for 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyrimidine is CCCCc1nc(-c2ncccn2)cn1Cc1ccc(-c2ccc(-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1.

What is the InChIKey of 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyrimidine?

The InChIKey is ZAMIWMOZTOOODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N8/c1-2-3-20-41-47-40(42-45-29-13-30-46-42)32-51(41)31-33-21-23-34(24-22-33)35-25-27-36(28-26-35)43-48-49-50-52(43)44(37-14-7-4-8-15-37,38-16-9-5-10-17-38)39-18-11-6-12-19-39/h4-19,21-30,32H,2-3,20,31H2,1H3.

What are the key properties of 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyrimidine?

2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyrimidine has a molecular weight of 678.84 g/mol, XLogP of 8.89, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyrimidine is sourced from PubChem (CID 10372378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).