2-propyl-5-pyrrol-1-yl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde

C44H37N7O — CID 19106917

About 2-propyl-5-pyrrol-1-yl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde

2-propyl-5-pyrrol-1-yl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde (PubChem CID 19106917) has the molecular formula C44H37N7O and a molecular weight of 679.83 g/mol. Its IUPAC name is 2-propyl-5-pyrrol-1-yl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 2-propyl-5-pyrrol-1-yl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde
• PubChem CID: 19106917
• Molecular Formula: C44H37N7O
• Molecular Weight: 679.83 g/mol
• Exact Mass: 679.31
• IUPAC Name: 2-propyl-5-pyrrol-1-yl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde
• SMILES: CCCc1nc(-n2cccc2)c(C=O)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C44H37N7O/c1-2-16-41-45-43(49-29-14-15-30-49)40(32-52)50(41)31-33-25-27-34(28-26-33)38-23-12-13-24-39(38)42-46-47-48-51(42)44(35-17-6-3-7-18-35,36-19-8-4-9-20-36)37-21-10-5-11-22-37/h3-15,17-30,32H,2,16,31H2,1H3
• InChIKey: IRCFQVSNYYKTPC-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 83.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.83
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-propyl-5-pyrrol-1-yl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde?

The IUPAC name of 2-propyl-5-pyrrol-1-yl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde (CID 19106917) is 2-propyl-5-pyrrol-1-yl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde.

What is the SMILES notation for 2-propyl-5-pyrrol-1-yl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde?

The canonical SMILES for 2-propyl-5-pyrrol-1-yl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde is CCCc1nc(-n2cccc2)c(C=O)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-propyl-5-pyrrol-1-yl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde?

The InChIKey is IRCFQVSNYYKTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37N7O/c1-2-16-41-45-43(49-29-14-15-30-49)40(32-52)50(41)31-33-25-27-34(28-26-33)38-23-12-13-24-39(38)42-46-47-48-51(42)44(35-17-6-3-7-18-35,36-19-8-4-9-20-36)37-21-10-5-11-22-37/h3-15,17-30,32H,2,16,31H2,1H3.

What are the key properties of 2-propyl-5-pyrrol-1-yl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde?

2-propyl-5-pyrrol-1-yl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde has a molecular weight of 679.83 g/mol, XLogP of 8.65, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propyl-5-pyrrol-1-yl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde is sourced from PubChem (CID 19106917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).