4-[5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium perchlorate

C39H29ClO6 — CID 139796304

About 4-[5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium perchlorate

4-[5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium perchlorate (PubChem CID 139796304) has the molecular formula C39H29ClO6 and a molecular weight of 629.11 g/mol. Its IUPAC name is 4-[5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium perchlorate.

Molecular Properties

• Compound Name: 4-[5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium perchlorate
• PubChem CID: 139796304
• Molecular Formula: C39H29ClO6
• Molecular Weight: 629.11 g/mol
• Exact Mass: 628.17
• IUPAC Name: 4-[5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium perchlorate
• SMILES: C(=CC=C1C=C(c2ccccc2)OC(c2ccccc2)=C1)C=Cc1cc(-c2ccccc2)[o+]c(-c2ccccc2)c1.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C39H29O2.ClHO4/c1(6-16-30-26-36(32-18-8-2-9-19-32)40-37(27-30)33-20-10-3-11-21-33)7-17-31-28-38(34-22-12-4-13-23-34)41-39(29-31)35-24-14-5-15-25-35;2-1(3,4)5/h1-29H;(H,2,3,4,5)/q+1;/p-1
• InChIKey: GAGWKZFZDLLOEN-UHFFFAOYSA-M
• XLogP: 5.75
• TPSA: 112.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.11
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium perchlorate?

The IUPAC name of 4-[5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium perchlorate (CID 139796304) is 4-[5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium perchlorate.

What is the SMILES notation for 4-[5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium perchlorate?

The canonical SMILES for 4-[5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium perchlorate is C(=CC=C1C=C(c2ccccc2)OC(c2ccccc2)=C1)C=Cc1cc(-c2ccccc2)[o+]c(-c2ccccc2)c1.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of 4-[5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium perchlorate?

The InChIKey is GAGWKZFZDLLOEN-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H29O2.ClHO4/c1(6-16-30-26-36(32-18-8-2-9-19-32)40-37(27-30)33-20-10-3-11-21-33)7-17-31-28-38(34-22-12-4-13-23-34)41-39(29-31)35-24-14-5-15-25-35;2-1(3,4)5/h1-29H;(H,2,3,4,5)/q+1;/p-1.

What are the key properties of 4-[5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium perchlorate?

4-[5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium perchlorate has a molecular weight of 629.11 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium perchlorate is sourced from PubChem (CID 139796304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).