5-[2-(4-decylphenyl)phenyl]-2H-tetrazole;[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methanol

C37H42N8O — CID 67613787

About 5-[2-(4-decylphenyl)phenyl]-2H-tetrazole;[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methanol

5-[2-(4-decylphenyl)phenyl]-2H-tetrazole;[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methanol (PubChem CID 67613787) has the molecular formula C37H42N8O and a molecular weight of 614.80 g/mol. Its IUPAC name is 5-[2-(4-decylphenyl)phenyl]-2H-tetrazole;[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methanol.

Molecular Properties

• Compound Name: 5-[2-(4-decylphenyl)phenyl]-2H-tetrazole;[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methanol
• PubChem CID: 67613787
• Molecular Formula: C37H42N8O
• Molecular Weight: 614.80 g/mol
• Exact Mass: 614.35
• IUPAC Name: 5-[2-(4-decylphenyl)phenyl]-2H-tetrazole;[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methanol
• SMILES: CCCCCCCCCCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.OCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C23H30N4.C14H12N4O/c1-2-3-4-5-6-7-8-9-12-19-15-17-20(18-16-19)21-13-10-11-14-22(21)23-24-26-27-25-23;19-9-10-5-7-11(8-6-10)12-3-1-2-4-13(12)14-15-17-18-16-14/h10-11,13-18H,2-9,12H2,1H3,(H,24,25,26,27);1-8,19H,9H2,(H,15,16,17,18)
• InChIKey: KXZUNLKSOCAHCL-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 129.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.80
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-decylphenyl)phenyl]-2H-tetrazole;[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methanol?

The IUPAC name of 5-[2-(4-decylphenyl)phenyl]-2H-tetrazole;[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methanol (CID 67613787) is 5-[2-(4-decylphenyl)phenyl]-2H-tetrazole;[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methanol.

What is the SMILES notation for 5-[2-(4-decylphenyl)phenyl]-2H-tetrazole;[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methanol?

The canonical SMILES for 5-[2-(4-decylphenyl)phenyl]-2H-tetrazole;[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methanol is CCCCCCCCCCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.OCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 5-[2-(4-decylphenyl)phenyl]-2H-tetrazole;[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methanol?

The InChIKey is KXZUNLKSOCAHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4.C14H12N4O/c1-2-3-4-5-6-7-8-9-12-19-15-17-20(18-16-19)21-13-10-11-14-22(21)23-24-26-27-25-23;19-9-10-5-7-11(8-6-10)12-3-1-2-4-13(12)14-15-17-18-16-14/h10-11,13-18H,2-9,12H2,1H3,(H,24,25,26,27);1-8,19H,9H2,(H,15,16,17,18).

What are the key properties of 5-[2-(4-decylphenyl)phenyl]-2H-tetrazole;[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methanol?

5-[2-(4-decylphenyl)phenyl]-2H-tetrazole;[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methanol has a molecular weight of 614.80 g/mol, XLogP of 8.24, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-decylphenyl)phenyl]-2H-tetrazole;[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methanol is sourced from PubChem (CID 67613787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).