1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine

C35H36N6 — CID 68690266

About 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine

1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine (PubChem CID 68690266) has the molecular formula C35H36N6 and a molecular weight of 540.72 g/mol. Its IUPAC name is 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine.

Molecular Properties

• Compound Name: 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
• PubChem CID: 68690266
• Molecular Formula: C35H36N6
• Molecular Weight: 540.72 g/mol
• Exact Mass: 540.30
• IUPAC Name: 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
• SMILES: Cc1cccc(C)c1-n1nnnc1C(c1ccc(-c2ccccc2)cc1)N1CCN(CC=Cc2ccccc2)CC1
• InChI: InChI=1S/C35H36N6/c1-27-11-9-12-28(2)33(27)41-35(36-37-38-41)34(32-20-18-31(19-21-32)30-16-7-4-8-17-30)40-25-23-39(24-26-40)22-10-15-29-13-5-3-6-14-29/h3-21,34H,22-26H2,1-2H3
• InChIKey: YIIKGLLRAAEFAX-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.72
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine?

The IUPAC name of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine (CID 68690266) is 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine.

What is the SMILES notation for 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine?

The canonical SMILES for 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine is Cc1cccc(C)c1-n1nnnc1C(c1ccc(-c2ccccc2)cc1)N1CCN(CC=Cc2ccccc2)CC1.

What is the InChIKey of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine?

The InChIKey is YIIKGLLRAAEFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6/c1-27-11-9-12-28(2)33(27)41-35(36-37-38-41)34(32-20-18-31(19-21-32)30-16-7-4-8-17-30)40-25-23-39(24-26-40)22-10-15-29-13-5-3-6-14-29/h3-21,34H,22-26H2,1-2H3.

What are the key properties of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine?

1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine has a molecular weight of 540.72 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine is sourced from PubChem (CID 68690266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).