2-pentyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole

C43H38N6S — CID 139628363

About 2-pentyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole

2-pentyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole (PubChem CID 139628363) has the molecular formula C43H38N6S and a molecular weight of 670.89 g/mol. Its IUPAC name is 2-pentyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole.

Molecular Properties

• Compound Name: 2-pentyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole
• PubChem CID: 139628363
• Molecular Formula: C43H38N6S
• Molecular Weight: 670.89 g/mol
• Exact Mass: 670.29
• IUPAC Name: 2-pentyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole
• SMILES: CCCCCc1nc2cscc2n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C43H38N6S/c1-2-3-7-24-41-44-39-30-50-31-40(39)48(41)29-32-25-27-33(28-26-32)37-22-14-15-23-38(37)42-45-46-47-49(42)43(34-16-8-4-9-17-34,35-18-10-5-11-19-35)36-20-12-6-13-21-36/h4-6,8-23,25-28,30-31H,2-3,7,24,29H2,1H3
• InChIKey: VGUABFYDLIPDKX-UHFFFAOYSA-N
• XLogP: 10.04
• TPSA: 61.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.89
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole?

The IUPAC name of 2-pentyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole (CID 139628363) is 2-pentyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole.

What is the SMILES notation for 2-pentyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole?

The canonical SMILES for 2-pentyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole is CCCCCc1nc2cscc2n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-pentyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole?

The InChIKey is VGUABFYDLIPDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38N6S/c1-2-3-7-24-41-44-39-30-50-31-40(39)48(41)29-32-25-27-33(28-26-32)37-22-14-15-23-38(37)42-45-46-47-49(42)43(34-16-8-4-9-17-34,35-18-10-5-11-19-35)36-20-12-6-13-21-36/h4-6,8-23,25-28,30-31H,2-3,7,24,29H2,1H3.

What are the key properties of 2-pentyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole?

2-pentyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole has a molecular weight of 670.89 g/mol, XLogP of 10.04, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pentyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole is sourced from PubChem (CID 139628363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).