tetrakis(3-methyl-2-(3-pyridin-1-ium-4-ylprop-2-enylidene)-1,3-benzoxazole);tetraiodide

C64H60I4N8O4 — CID 158723072

About tetrakis(3-methyl-2-(3-pyridin-1-ium-4-ylprop-2-enylidene)-1,3-benzoxazole);tetraiodide

tetrakis(3-methyl-2-(3-pyridin-1-ium-4-ylprop-2-enylidene)-1,3-benzoxazole);tetraiodide (PubChem CID 158723072) has the molecular formula C64H60I4N8O4 and a molecular weight of 1512.85 g/mol. Its IUPAC name is tetrakis(3-methyl-2-(3-pyridin-1-ium-4-ylprop-2-enylidene)-1,3-benzoxazole);tetraiodide.

Molecular Properties

• Compound Name: tetrakis(3-methyl-2-(3-pyridin-1-ium-4-ylprop-2-enylidene)-1,3-benzoxazole);tetraiodide
• PubChem CID: 158723072
• Molecular Formula: C64H60I4N8O4
• Molecular Weight: 1512.85 g/mol
• Exact Mass: 1512.09
• IUPAC Name: tetrakis(3-methyl-2-(3-pyridin-1-ium-4-ylprop-2-enylidene)-1,3-benzoxazole);tetraiodide
• SMILES: CN1C(=CC=Cc2cc[nH+]cc2)Oc2ccccc21.CN1C(=CC=Cc2cc[nH+]cc2)Oc2ccccc21.CN1C(=CC=Cc2cc[nH+]cc2)Oc2ccccc21.CN1C(=CC=Cc2cc[nH+]cc2)Oc2ccccc21.[I-].[I-].[I-].[I-]
• InChI: InChI=1S/4C16H14N2O.4HI/c4*1-18-14-6-2-3-7-15(14)19-16(18)8-4-5-13-9-11-17-12-10-13;;;;/h4*2-12H,1H3;4*1H
• InChIKey: IQOYTCHOYMCSDY-UHFFFAOYSA-N
• XLogP: -0.45
• TPSA: 106.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1512.85
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrakis(3-methyl-2-(3-pyridin-1-ium-4-ylprop-2-enylidene)-1,3-benzoxazole);tetraiodide?

The IUPAC name of tetrakis(3-methyl-2-(3-pyridin-1-ium-4-ylprop-2-enylidene)-1,3-benzoxazole);tetraiodide (CID 158723072) is tetrakis(3-methyl-2-(3-pyridin-1-ium-4-ylprop-2-enylidene)-1,3-benzoxazole);tetraiodide.

What is the SMILES notation for tetrakis(3-methyl-2-(3-pyridin-1-ium-4-ylprop-2-enylidene)-1,3-benzoxazole);tetraiodide?

The canonical SMILES for tetrakis(3-methyl-2-(3-pyridin-1-ium-4-ylprop-2-enylidene)-1,3-benzoxazole);tetraiodide is CN1C(=CC=Cc2cc[nH+]cc2)Oc2ccccc21.CN1C(=CC=Cc2cc[nH+]cc2)Oc2ccccc21.CN1C(=CC=Cc2cc[nH+]cc2)Oc2ccccc21.CN1C(=CC=Cc2cc[nH+]cc2)Oc2ccccc21.[I-].[I-].[I-].[I-].

What is the InChIKey of tetrakis(3-methyl-2-(3-pyridin-1-ium-4-ylprop-2-enylidene)-1,3-benzoxazole);tetraiodide?

The InChIKey is IQOYTCHOYMCSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/4C16H14N2O.4HI/c4*1-18-14-6-2-3-7-15(14)19-16(18)8-4-5-13-9-11-17-12-10-13;;;;/h4*2-12H,1H3;4*1H.

What are the key properties of tetrakis(3-methyl-2-(3-pyridin-1-ium-4-ylprop-2-enylidene)-1,3-benzoxazole);tetraiodide?

tetrakis(3-methyl-2-(3-pyridin-1-ium-4-ylprop-2-enylidene)-1,3-benzoxazole);tetraiodide has a molecular weight of 1512.85 g/mol, XLogP of -0.45, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(3-methyl-2-(3-pyridin-1-ium-4-ylprop-2-enylidene)-1,3-benzoxazole);tetraiodide is sourced from PubChem (CID 158723072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).