4,5-dibromo-6-propoxy-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-3-one

C40H32Br2N6O2 — CID 139613705

About 4,5-dibromo-6-propoxy-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-3-one

4,5-dibromo-6-propoxy-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-3-one (PubChem CID 139613705) has the molecular formula C40H32Br2N6O2 and a molecular weight of 788.54 g/mol. Its IUPAC name is 4,5-dibromo-6-propoxy-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-3-one.

Molecular Properties

• Compound Name: 4,5-dibromo-6-propoxy-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-3-one
• PubChem CID: 139613705
• Molecular Formula: C40H32Br2N6O2
• Molecular Weight: 788.54 g/mol
• Exact Mass: 786.10
• IUPAC Name: 4,5-dibromo-6-propoxy-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-3-one
• SMILES: CCCOc1nn(Cc2ccc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c(=O)c(Br)c1Br
• InChI: InChI=1S/C40H32Br2N6O2/c1-2-26-50-38-35(41)36(42)39(49)47(44-38)27-28-22-24-29(25-23-28)33-20-12-13-21-34(33)37-43-45-46-48(37)40(30-14-6-3-7-15-30,31-16-8-4-9-17-31)32-18-10-5-11-19-32/h3-25H,2,26-27H2,1H3
• InChIKey: QFPQSTSVJNYRMG-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 87.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.54
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-6-propoxy-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-3-one?

The IUPAC name of 4,5-dibromo-6-propoxy-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-3-one (CID 139613705) is 4,5-dibromo-6-propoxy-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-3-one.

What is the SMILES notation for 4,5-dibromo-6-propoxy-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-3-one?

The canonical SMILES for 4,5-dibromo-6-propoxy-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-3-one is CCCOc1nn(Cc2ccc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c(=O)c(Br)c1Br.

What is the InChIKey of 4,5-dibromo-6-propoxy-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-3-one?

The InChIKey is QFPQSTSVJNYRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32Br2N6O2/c1-2-26-50-38-35(41)36(42)39(49)47(44-38)27-28-22-24-29(25-23-28)33-20-12-13-21-34(33)37-43-45-46-48(37)40(30-14-6-3-7-15-30,31-16-8-4-9-17-31)32-18-10-5-11-19-32/h3-25H,2,26-27H2,1H3.

What are the key properties of 4,5-dibromo-6-propoxy-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-3-one?

4,5-dibromo-6-propoxy-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-3-one has a molecular weight of 788.54 g/mol, XLogP of 8.77, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dibromo-6-propoxy-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-3-one is sourced from PubChem (CID 139613705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).