3-(4-tert-butylphenyl)-5-[3-[4-(4-tert-butylphenyl)-1-phenyl-1-aza-3-azoniacyclobuta-2,3-dien-2-yl]phenyl]-4-phenyl-1,2,4-triazole

C42H40N5+ — CID 163971266

About 3-(4-tert-butylphenyl)-5-[3-[4-(4-tert-butylphenyl)-1-phenyl-1-aza-3-azoniacyclobuta-2,3-dien-2-yl]phenyl]-4-phenyl-1,2,4-triazole

3-(4-tert-butylphenyl)-5-[3-[4-(4-tert-butylphenyl)-1-phenyl-1-aza-3-azoniacyclobuta-2,3-dien-2-yl]phenyl]-4-phenyl-1,2,4-triazole (PubChem CID 163971266) has the molecular formula C42H40N5+ and a molecular weight of 614.82 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-[3-[4-(4-tert-butylphenyl)-1-phenyl-1-aza-3-azoniacyclobuta-2,3-dien-2-yl]phenyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-(4-tert-butylphenyl)-5-[3-[4-(4-tert-butylphenyl)-1-phenyl-1-aza-3-azoniacyclobuta-2,3-dien-2-yl]phenyl]-4-phenyl-1,2,4-triazole
• PubChem CID: 163971266
• Molecular Formula: C42H40N5+
• Molecular Weight: 614.82 g/mol
• Exact Mass: 614.33
• IUPAC Name: 3-(4-tert-butylphenyl)-5-[3-[4-(4-tert-butylphenyl)-1-phenyl-1-aza-3-azoniacyclobuta-2,3-dien-2-yl]phenyl]-4-phenyl-1,2,4-triazole
• SMILES: CC(C)(C)c1ccc(C2=[N+]=C(c3cccc(-c4nnc(-c5ccc(C(C)(C)C)cc5)n4-c4ccccc4)c3)N2c2ccccc2)cc1
• InChI: InChI=1S/C42H40N5/c1-41(2,3)33-24-20-29(21-25-33)37-43-38(46(37)35-16-9-7-10-17-35)31-14-13-15-32(28-31)40-45-44-39(47(40)36-18-11-8-12-19-36)30-22-26-34(27-23-30)42(4,5)6/h7-28H,1-6H3/q+1
• InChIKey: JBOMTKIBZHBRHT-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 48.05 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.82
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-[3-[4-(4-tert-butylphenyl)-1-phenyl-1-aza-3-azoniacyclobuta-2,3-dien-2-yl]phenyl]-4-phenyl-1,2,4-triazole?

The IUPAC name of 3-(4-tert-butylphenyl)-5-[3-[4-(4-tert-butylphenyl)-1-phenyl-1-aza-3-azoniacyclobuta-2,3-dien-2-yl]phenyl]-4-phenyl-1,2,4-triazole (CID 163971266) is 3-(4-tert-butylphenyl)-5-[3-[4-(4-tert-butylphenyl)-1-phenyl-1-aza-3-azoniacyclobuta-2,3-dien-2-yl]phenyl]-4-phenyl-1,2,4-triazole.

What is the SMILES notation for 3-(4-tert-butylphenyl)-5-[3-[4-(4-tert-butylphenyl)-1-phenyl-1-aza-3-azoniacyclobuta-2,3-dien-2-yl]phenyl]-4-phenyl-1,2,4-triazole?

The canonical SMILES for 3-(4-tert-butylphenyl)-5-[3-[4-(4-tert-butylphenyl)-1-phenyl-1-aza-3-azoniacyclobuta-2,3-dien-2-yl]phenyl]-4-phenyl-1,2,4-triazole is CC(C)(C)c1ccc(C2=[N+]=C(c3cccc(-c4nnc(-c5ccc(C(C)(C)C)cc5)n4-c4ccccc4)c3)N2c2ccccc2)cc1.

What is the InChIKey of 3-(4-tert-butylphenyl)-5-[3-[4-(4-tert-butylphenyl)-1-phenyl-1-aza-3-azoniacyclobuta-2,3-dien-2-yl]phenyl]-4-phenyl-1,2,4-triazole?

The InChIKey is JBOMTKIBZHBRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N5/c1-41(2,3)33-24-20-29(21-25-33)37-43-38(46(37)35-16-9-7-10-17-35)31-14-13-15-32(28-31)40-45-44-39(47(40)36-18-11-8-12-19-36)30-22-26-34(27-23-30)42(4,5)6/h7-28H,1-6H3/q+1.

What are the key properties of 3-(4-tert-butylphenyl)-5-[3-[4-(4-tert-butylphenyl)-1-phenyl-1-aza-3-azoniacyclobuta-2,3-dien-2-yl]phenyl]-4-phenyl-1,2,4-triazole?

3-(4-tert-butylphenyl)-5-[3-[4-(4-tert-butylphenyl)-1-phenyl-1-aza-3-azoniacyclobuta-2,3-dien-2-yl]phenyl]-4-phenyl-1,2,4-triazole has a molecular weight of 614.82 g/mol, XLogP of 8.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-tert-butylphenyl)-5-[3-[4-(4-tert-butylphenyl)-1-phenyl-1-aza-3-azoniacyclobuta-2,3-dien-2-yl]phenyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 163971266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).