[3,4-dibenzoyloxy-5-(triazolo[4,5-b]phenazin-3-yl)oxolan-2-yl]methyl benzoate

C38H27N5O7 — CID 4979469

About [3,4-dibenzoyloxy-5-(triazolo[4,5-b]phenazin-3-yl)oxolan-2-yl]methyl benzoate

[3,4-dibenzoyloxy-5-(triazolo[4,5-b]phenazin-3-yl)oxolan-2-yl]methyl benzoate (PubChem CID 4979469) has the molecular formula C38H27N5O7 and a molecular weight of 665.66 g/mol. Its IUPAC name is [3,4-dibenzoyloxy-5-(triazolo[4,5-b]phenazin-3-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [3,4-dibenzoyloxy-5-(triazolo[4,5-b]phenazin-3-yl)oxolan-2-yl]methyl benzoate
• PubChem CID: 4979469
• Molecular Formula: C38H27N5O7
• Molecular Weight: 665.66 g/mol
• Exact Mass: 665.19
• IUPAC Name: [3,4-dibenzoyloxy-5-(triazolo[4,5-b]phenazin-3-yl)oxolan-2-yl]methyl benzoate
• SMILES: O=C(OCC1OC(n2nnc3cc4nc5ccccc5nc4cc32)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H27N5O7/c44-36(23-12-4-1-5-13-23)47-22-32-33(49-37(45)24-14-6-2-7-15-24)34(50-38(46)25-16-8-3-9-17-25)35(48-32)43-31-21-29-28(20-30(31)41-42-43)39-26-18-10-11-19-27(26)40-29/h1-21,32-35H,22H2
• InChIKey: DTWXWTDISTXWCE-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 144.62 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.66
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4-dibenzoyloxy-5-(triazolo[4,5-b]phenazin-3-yl)oxolan-2-yl]methyl benzoate?

The IUPAC name of [3,4-dibenzoyloxy-5-(triazolo[4,5-b]phenazin-3-yl)oxolan-2-yl]methyl benzoate (CID 4979469) is [3,4-dibenzoyloxy-5-(triazolo[4,5-b]phenazin-3-yl)oxolan-2-yl]methyl benzoate.

What is the SMILES notation for [3,4-dibenzoyloxy-5-(triazolo[4,5-b]phenazin-3-yl)oxolan-2-yl]methyl benzoate?

The canonical SMILES for [3,4-dibenzoyloxy-5-(triazolo[4,5-b]phenazin-3-yl)oxolan-2-yl]methyl benzoate is O=C(OCC1OC(n2nnc3cc4nc5ccccc5nc4cc32)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [3,4-dibenzoyloxy-5-(triazolo[4,5-b]phenazin-3-yl)oxolan-2-yl]methyl benzoate?

The InChIKey is DTWXWTDISTXWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27N5O7/c44-36(23-12-4-1-5-13-23)47-22-32-33(49-37(45)24-14-6-2-7-15-24)34(50-38(46)25-16-8-3-9-17-25)35(48-32)43-31-21-29-28(20-30(31)41-42-43)39-26-18-10-11-19-27(26)40-29/h1-21,32-35H,22H2.

What are the key properties of [3,4-dibenzoyloxy-5-(triazolo[4,5-b]phenazin-3-yl)oxolan-2-yl]methyl benzoate?

[3,4-dibenzoyloxy-5-(triazolo[4,5-b]phenazin-3-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 665.66 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-dibenzoyloxy-5-(triazolo[4,5-b]phenazin-3-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 4979469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).