5-[2-[4-[(4-butylimidazol-1-yl)methyl]phenyl]phenyl]-2-trityltetrazole

C40H36N6 — CID 10054317

About 5-[2-[4-[(4-butylimidazol-1-yl)methyl]phenyl]phenyl]-2-trityltetrazole

5-[2-[4-[(4-butylimidazol-1-yl)methyl]phenyl]phenyl]-2-trityltetrazole (PubChem CID 10054317) has the molecular formula C40H36N6 and a molecular weight of 600.77 g/mol. Its IUPAC name is 5-[2-[4-[(4-butylimidazol-1-yl)methyl]phenyl]phenyl]-2-trityltetrazole.

Molecular Properties

• Compound Name: 5-[2-[4-[(4-butylimidazol-1-yl)methyl]phenyl]phenyl]-2-trityltetrazole
• PubChem CID: 10054317
• Molecular Formula: C40H36N6
• Molecular Weight: 600.77 g/mol
• Exact Mass: 600.30
• IUPAC Name: 5-[2-[4-[(4-butylimidazol-1-yl)methyl]phenyl]phenyl]-2-trityltetrazole
• SMILES: CCCCc1cn(Cc2ccc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)cn1
• InChI: InChI=1S/C40H36N6/c1-2-3-21-36-29-45(30-41-36)28-31-24-26-32(27-25-31)37-22-13-14-23-38(37)39-42-44-46(43-39)40(33-15-7-4-8-16-33,34-17-9-5-10-18-34)35-19-11-6-12-20-35/h4-20,22-27,29-30H,2-3,21,28H2,1H3
• InChIKey: AMSXAEJLQNGULO-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 61.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.77
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(4-butylimidazol-1-yl)methyl]phenyl]phenyl]-2-trityltetrazole?

The IUPAC name of 5-[2-[4-[(4-butylimidazol-1-yl)methyl]phenyl]phenyl]-2-trityltetrazole (CID 10054317) is 5-[2-[4-[(4-butylimidazol-1-yl)methyl]phenyl]phenyl]-2-trityltetrazole.

What is the SMILES notation for 5-[2-[4-[(4-butylimidazol-1-yl)methyl]phenyl]phenyl]-2-trityltetrazole?

The canonical SMILES for 5-[2-[4-[(4-butylimidazol-1-yl)methyl]phenyl]phenyl]-2-trityltetrazole is CCCCc1cn(Cc2ccc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)cn1.

What is the InChIKey of 5-[2-[4-[(4-butylimidazol-1-yl)methyl]phenyl]phenyl]-2-trityltetrazole?

The InChIKey is AMSXAEJLQNGULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N6/c1-2-3-21-36-29-45(30-41-36)28-31-24-26-32(27-25-31)37-22-13-14-23-38(37)39-42-44-46(43-39)40(33-15-7-4-8-16-33,34-17-9-5-10-18-34)35-19-11-6-12-20-35/h4-20,22-27,29-30H,2-3,21,28H2,1H3.

What are the key properties of 5-[2-[4-[(4-butylimidazol-1-yl)methyl]phenyl]phenyl]-2-trityltetrazole?

5-[2-[4-[(4-butylimidazol-1-yl)methyl]phenyl]phenyl]-2-trityltetrazole has a molecular weight of 600.77 g/mol, XLogP of 8.43, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[(4-butylimidazol-1-yl)methyl]phenyl]phenyl]-2-trityltetrazole is sourced from PubChem (CID 10054317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).