phenyl-[1-[2-[3-[2-[3-(phenyldiazenyl)pyridin-1-ium-1-yl]ethyl]imidazol-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]diazene;tungsten

C29H27N8W2+ — CID 58671814

About phenyl-[1-[2-[3-[2-[3-(phenyldiazenyl)pyridin-1-ium-1-yl]ethyl]imidazol-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]diazene;tungsten

phenyl-[1-[2-[3-[2-[3-(phenyldiazenyl)pyridin-1-ium-1-yl]ethyl]imidazol-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]diazene;tungsten (PubChem CID 58671814) has the molecular formula C29H27N8W2+ and a molecular weight of 855.27 g/mol. Its IUPAC name is phenyl-[1-[2-[3-[2-[3-(phenyldiazenyl)pyridin-1-ium-1-yl]ethyl]imidazol-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]diazene;tungsten.

Molecular Properties

• Compound Name: phenyl-[1-[2-[3-[2-[3-(phenyldiazenyl)pyridin-1-ium-1-yl]ethyl]imidazol-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]diazene;tungsten
• PubChem CID: 58671814
• Molecular Formula: C29H27N8W2+
• Molecular Weight: 855.27 g/mol
• Exact Mass: 855.14
• IUPAC Name: phenyl-[1-[2-[3-[2-[3-(phenyldiazenyl)pyridin-1-ium-1-yl]ethyl]imidazol-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]diazene;tungsten
• SMILES: [W].[W].[c-]1ccc(/N=N/c2cc[n+](CC[n+]3ccn(CC[n+]4cccc(/N=N/c5cc[c-]cc5)c4)c3)cc2)cc1
• InChI: InChI=1S/C29H27N8.2W/c1-3-8-26(9-4-1)30-32-28-13-16-34(17-14-28)18-20-36-22-23-37(25-36)21-19-35-15-7-12-29(24-35)33-31-27-10-5-2-6-11-27;;/h3-17,22-25H,18-21H2;;/q+1;;/b33-31+
• InChIKey: DXZXAWLGMXOOMZ-UICDCHROSA-N
• XLogP: 5.18
• TPSA: 66.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.27
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenyl-[1-[2-[3-[2-[3-(phenyldiazenyl)pyridin-1-ium-1-yl]ethyl]imidazol-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]diazene;tungsten?

The IUPAC name of phenyl-[1-[2-[3-[2-[3-(phenyldiazenyl)pyridin-1-ium-1-yl]ethyl]imidazol-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]diazene;tungsten (CID 58671814) is phenyl-[1-[2-[3-[2-[3-(phenyldiazenyl)pyridin-1-ium-1-yl]ethyl]imidazol-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]diazene;tungsten.

What is the SMILES notation for phenyl-[1-[2-[3-[2-[3-(phenyldiazenyl)pyridin-1-ium-1-yl]ethyl]imidazol-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]diazene;tungsten?

The canonical SMILES for phenyl-[1-[2-[3-[2-[3-(phenyldiazenyl)pyridin-1-ium-1-yl]ethyl]imidazol-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]diazene;tungsten is [W].[W].[c-]1ccc(/N=N/c2cc[n+](CC[n+]3ccn(CC[n+]4cccc(/N=N/c5cc[c-]cc5)c4)c3)cc2)cc1.

What is the InChIKey of phenyl-[1-[2-[3-[2-[3-(phenyldiazenyl)pyridin-1-ium-1-yl]ethyl]imidazol-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]diazene;tungsten?

The InChIKey is DXZXAWLGMXOOMZ-UICDCHROSA-N. The full InChI is InChI=1S/C29H27N8.2W/c1-3-8-26(9-4-1)30-32-28-13-16-34(17-14-28)18-20-36-22-23-37(25-36)21-19-35-15-7-12-29(24-35)33-31-27-10-5-2-6-11-27;;/h3-17,22-25H,18-21H2;;/q+1;;/b33-31+;;.

What are the key properties of phenyl-[1-[2-[3-[2-[3-(phenyldiazenyl)pyridin-1-ium-1-yl]ethyl]imidazol-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]diazene;tungsten?

phenyl-[1-[2-[3-[2-[3-(phenyldiazenyl)pyridin-1-ium-1-yl]ethyl]imidazol-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]diazene;tungsten has a molecular weight of 855.27 g/mol, XLogP of 5.18, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl-[1-[2-[3-[2-[3-(phenyldiazenyl)pyridin-1-ium-1-yl]ethyl]imidazol-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]diazene;tungsten is sourced from PubChem (CID 58671814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).