[9-[3,6-bis(pyridine-2-carbonyloxy)-9H-xanthen-9-yl]-6-(pyridine-2-carbonyloxy)-9H-xanthen-3-yl] pyridine-2-carboxylate

C50H30N4O10 — CID 139854815

About [9-[3,6-bis(pyridine-2-carbonyloxy)-9H-xanthen-9-yl]-6-(pyridine-2-carbonyloxy)-9H-xanthen-3-yl] pyridine-2-carboxylate

[9-[3,6-bis(pyridine-2-carbonyloxy)-9H-xanthen-9-yl]-6-(pyridine-2-carbonyloxy)-9H-xanthen-3-yl] pyridine-2-carboxylate (PubChem CID 139854815) has the molecular formula C50H30N4O10 and a molecular weight of 846.81 g/mol. Its IUPAC name is [9-[3,6-bis(pyridine-2-carbonyloxy)-9H-xanthen-9-yl]-6-(pyridine-2-carbonyloxy)-9H-xanthen-3-yl] pyridine-2-carboxylate.

Molecular Properties

• Compound Name: [9-[3,6-bis(pyridine-2-carbonyloxy)-9H-xanthen-9-yl]-6-(pyridine-2-carbonyloxy)-9H-xanthen-3-yl] pyridine-2-carboxylate
• PubChem CID: 139854815
• Molecular Formula: C50H30N4O10
• Molecular Weight: 846.81 g/mol
• Exact Mass: 846.20
• IUPAC Name: [9-[3,6-bis(pyridine-2-carbonyloxy)-9H-xanthen-9-yl]-6-(pyridine-2-carbonyloxy)-9H-xanthen-3-yl] pyridine-2-carboxylate
• SMILES: O=C(Oc1ccc2c(c1)Oc1cc(OC(=O)c3ccccn3)ccc1C2C1c2ccc(OC(=O)c3ccccn3)cc2Oc2cc(OC(=O)c3ccccn3)ccc21)c1ccccn1
• InChI: InChI=1S/C50H30N4O10/c55-47(37-9-1-5-21-51-37)59-29-13-17-33-41(25-29)63-42-26-30(60-48(56)38-10-2-6-22-52-38)14-18-34(42)45(33)46-35-19-15-31(61-49(57)39-11-3-7-23-53-39)27-43(35)64-44-28-32(16-20-36(44)46)62-50(58)40-12-4-8-24-54-40/h1-28,45-46H
• InChIKey: UWGWXBIFFJYGGE-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 175.22 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.81
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [9-[3,6-bis(pyridine-2-carbonyloxy)-9H-xanthen-9-yl]-6-(pyridine-2-carbonyloxy)-9H-xanthen-3-yl] pyridine-2-carboxylate?

The IUPAC name of [9-[3,6-bis(pyridine-2-carbonyloxy)-9H-xanthen-9-yl]-6-(pyridine-2-carbonyloxy)-9H-xanthen-3-yl] pyridine-2-carboxylate (CID 139854815) is [9-[3,6-bis(pyridine-2-carbonyloxy)-9H-xanthen-9-yl]-6-(pyridine-2-carbonyloxy)-9H-xanthen-3-yl] pyridine-2-carboxylate.

What is the SMILES notation for [9-[3,6-bis(pyridine-2-carbonyloxy)-9H-xanthen-9-yl]-6-(pyridine-2-carbonyloxy)-9H-xanthen-3-yl] pyridine-2-carboxylate?

The canonical SMILES for [9-[3,6-bis(pyridine-2-carbonyloxy)-9H-xanthen-9-yl]-6-(pyridine-2-carbonyloxy)-9H-xanthen-3-yl] pyridine-2-carboxylate is O=C(Oc1ccc2c(c1)Oc1cc(OC(=O)c3ccccn3)ccc1C2C1c2ccc(OC(=O)c3ccccn3)cc2Oc2cc(OC(=O)c3ccccn3)ccc21)c1ccccn1.

What is the InChIKey of [9-[3,6-bis(pyridine-2-carbonyloxy)-9H-xanthen-9-yl]-6-(pyridine-2-carbonyloxy)-9H-xanthen-3-yl] pyridine-2-carboxylate?

The InChIKey is UWGWXBIFFJYGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4O10/c55-47(37-9-1-5-21-51-37)59-29-13-17-33-41(25-29)63-42-26-30(60-48(56)38-10-2-6-22-52-38)14-18-34(42)45(33)46-35-19-15-31(61-49(57)39-11-3-7-23-53-39)27-43(35)64-44-28-32(16-20-36(44)46)62-50(58)40-12-4-8-24-54-40/h1-28,45-46H.

What are the key properties of [9-[3,6-bis(pyridine-2-carbonyloxy)-9H-xanthen-9-yl]-6-(pyridine-2-carbonyloxy)-9H-xanthen-3-yl] pyridine-2-carboxylate?

[9-[3,6-bis(pyridine-2-carbonyloxy)-9H-xanthen-9-yl]-6-(pyridine-2-carbonyloxy)-9H-xanthen-3-yl] pyridine-2-carboxylate has a molecular weight of 846.81 g/mol, XLogP of 9.32, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[3,6-bis(pyridine-2-carbonyloxy)-9H-xanthen-9-yl]-6-(pyridine-2-carbonyloxy)-9H-xanthen-3-yl] pyridine-2-carboxylate is sourced from PubChem (CID 139854815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).