9-[2,6-bis(2,3,5,6-tetrahydro-1,4,7-benzotrioxonin-9-yl)pyrylium-4-yl]-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine

C35H35O10+ — CID 102211345

About 9-[2,6-bis(2,3,5,6-tetrahydro-1,4,7-benzotrioxonin-9-yl)pyrylium-4-yl]-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine

9-[2,6-bis(2,3,5,6-tetrahydro-1,4,7-benzotrioxonin-9-yl)pyrylium-4-yl]-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine (PubChem CID 102211345) has the molecular formula C35H35O10+ and a molecular weight of 615.65 g/mol. Its IUPAC name is 9-[2,6-bis(2,3,5,6-tetrahydro-1,4,7-benzotrioxonin-9-yl)pyrylium-4-yl]-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine.

Molecular Properties

• Compound Name: 9-[2,6-bis(2,3,5,6-tetrahydro-1,4,7-benzotrioxonin-9-yl)pyrylium-4-yl]-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine
• PubChem CID: 102211345
• Molecular Formula: C35H35O10+
• Molecular Weight: 615.65 g/mol
• Exact Mass: 615.22
• IUPAC Name: 9-[2,6-bis(2,3,5,6-tetrahydro-1,4,7-benzotrioxonin-9-yl)pyrylium-4-yl]-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine
• SMILES: c1cc2c(cc1-c1cc(-c3ccc4c(c3)OCCOCCO4)[o+]c(-c3ccc4c(c3)OCCOCCO4)c1)OCCOCCO2
• InChI: InChI=1S/C35H35O10/c1-4-28-33(42-16-10-36-7-13-39-28)19-24(1)27-22-31(25-2-5-29-34(20-25)43-17-11-37-8-14-40-29)45-32(23-27)26-3-6-30-35(21-26)44-18-12-38-9-15-41-30/h1-6,19-23H,7-18H2/q+1
• InChIKey: BVWCYUCMMWSGPD-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 94.37 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.65
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-bis(2,3,5,6-tetrahydro-1,4,7-benzotrioxonin-9-yl)pyrylium-4-yl]-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine?

The IUPAC name of 9-[2,6-bis(2,3,5,6-tetrahydro-1,4,7-benzotrioxonin-9-yl)pyrylium-4-yl]-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine (CID 102211345) is 9-[2,6-bis(2,3,5,6-tetrahydro-1,4,7-benzotrioxonin-9-yl)pyrylium-4-yl]-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine.

What is the SMILES notation for 9-[2,6-bis(2,3,5,6-tetrahydro-1,4,7-benzotrioxonin-9-yl)pyrylium-4-yl]-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine?

The canonical SMILES for 9-[2,6-bis(2,3,5,6-tetrahydro-1,4,7-benzotrioxonin-9-yl)pyrylium-4-yl]-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine is c1cc2c(cc1-c1cc(-c3ccc4c(c3)OCCOCCO4)[o+]c(-c3ccc4c(c3)OCCOCCO4)c1)OCCOCCO2.

What is the InChIKey of 9-[2,6-bis(2,3,5,6-tetrahydro-1,4,7-benzotrioxonin-9-yl)pyrylium-4-yl]-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine?

The InChIKey is BVWCYUCMMWSGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35O10/c1-4-28-33(42-16-10-36-7-13-39-28)19-24(1)27-22-31(25-2-5-29-34(20-25)43-17-11-37-8-14-40-29)45-32(23-27)26-3-6-30-35(21-26)44-18-12-38-9-15-41-30/h1-6,19-23H,7-18H2/q+1.

What are the key properties of 9-[2,6-bis(2,3,5,6-tetrahydro-1,4,7-benzotrioxonin-9-yl)pyrylium-4-yl]-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine?

9-[2,6-bis(2,3,5,6-tetrahydro-1,4,7-benzotrioxonin-9-yl)pyrylium-4-yl]-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine has a molecular weight of 615.65 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2,6-bis(2,3,5,6-tetrahydro-1,4,7-benzotrioxonin-9-yl)pyrylium-4-yl]-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine is sourced from PubChem (CID 102211345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).