9-(2,6-diphenylpyrylium-4-yl)-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine perchlorate

C27H23ClO8 — CID 11135007

About 9-(2,6-diphenylpyrylium-4-yl)-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine perchlorate

9-(2,6-diphenylpyrylium-4-yl)-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine perchlorate (PubChem CID 11135007) has the molecular formula C27H23ClO8 and a molecular weight of 510.93 g/mol. Its IUPAC name is 9-(2,6-diphenylpyrylium-4-yl)-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine perchlorate.

Molecular Properties

• Compound Name: 9-(2,6-diphenylpyrylium-4-yl)-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine perchlorate
• PubChem CID: 11135007
• Molecular Formula: C27H23ClO8
• Molecular Weight: 510.93 g/mol
• Exact Mass: 510.11
• IUPAC Name: 9-(2,6-diphenylpyrylium-4-yl)-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine perchlorate
• SMILES: [O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cc(-c3ccc4c(c3)OCCOCCO4)cc(-c3ccccc3)[o+]2)cc1
• InChI: InChI=1S/C27H23O4.ClHO4/c1-3-7-20(8-4-1)25-18-23(19-26(31-25)21-9-5-2-6-10-21)22-11-12-24-27(17-22)30-16-14-28-13-15-29-24;2-1(3,4)5/h1-12,17-19H,13-16H2;(H,2,3,4,5)/q+1;/p-1
• InChIKey: WJUKJHLLWNDRBG-UHFFFAOYSA-M
• XLogP: 1.59
• TPSA: 131.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.93
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(2,6-diphenylpyrylium-4-yl)-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine perchlorate?

The IUPAC name of 9-(2,6-diphenylpyrylium-4-yl)-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine perchlorate (CID 11135007) is 9-(2,6-diphenylpyrylium-4-yl)-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine perchlorate.

What is the SMILES notation for 9-(2,6-diphenylpyrylium-4-yl)-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine perchlorate?

The canonical SMILES for 9-(2,6-diphenylpyrylium-4-yl)-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine perchlorate is [O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cc(-c3ccc4c(c3)OCCOCCO4)cc(-c3ccccc3)[o+]2)cc1.

What is the InChIKey of 9-(2,6-diphenylpyrylium-4-yl)-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine perchlorate?

The InChIKey is WJUKJHLLWNDRBG-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H23O4.ClHO4/c1-3-7-20(8-4-1)25-18-23(19-26(31-25)21-9-5-2-6-10-21)22-11-12-24-27(17-22)30-16-14-28-13-15-29-24;2-1(3,4)5/h1-12,17-19H,13-16H2;(H,2,3,4,5)/q+1;/p-1.

What are the key properties of 9-(2,6-diphenylpyrylium-4-yl)-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine perchlorate?

9-(2,6-diphenylpyrylium-4-yl)-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine perchlorate has a molecular weight of 510.93 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,6-diphenylpyrylium-4-yl)-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine perchlorate is sourced from PubChem (CID 11135007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).