3-[4-[4-[2,6-bis(2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(2-oxochromen-3-yl)-2-pyridinyl]chromen-2-one

C52H28N2O8 — CID 155815853

About 3-[4-[4-[2,6-bis(2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(2-oxochromen-3-yl)-2-pyridinyl]chromen-2-one

3-[4-[4-[2,6-bis(2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(2-oxochromen-3-yl)-2-pyridinyl]chromen-2-one (PubChem CID 155815853) has the molecular formula C52H28N2O8 and a molecular weight of 808.80 g/mol. Its IUPAC name is 3-[4-[4-[2,6-bis(2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(2-oxochromen-3-yl)-2-pyridinyl]chromen-2-one.

Molecular Properties

• Compound Name: 3-[4-[4-[2,6-bis(2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(2-oxochromen-3-yl)-2-pyridinyl]chromen-2-one
• PubChem CID: 155815853
• Molecular Formula: C52H28N2O8
• Molecular Weight: 808.80 g/mol
• Exact Mass: 808.18
• IUPAC Name: 3-[4-[4-[2,6-bis(2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(2-oxochromen-3-yl)-2-pyridinyl]chromen-2-one
• SMILES: O=c1oc2ccccc2cc1-c1cc(-c2ccc(-c3cc(-c4cc5ccccc5oc4=O)nc(-c4cc5ccccc5oc4=O)c3)cc2)cc(-c2cc3ccccc3oc2=O)n1
• InChI: InChI=1S/C52H28N2O8/c55-49-37(21-31-9-1-5-13-45(31)59-49)41-25-35(26-42(53-41)38-22-32-10-2-6-14-46(32)60-50(38)56)29-17-19-30(20-18-29)36-27-43(39-23-33-11-3-7-15-47(33)61-51(39)57)54-44(28-36)40-24-34-12-4-8-16-48(34)62-52(40)58/h1-28H
• InChIKey: PSFSJSZBDJVMEE-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 146.62 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.80
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2,6-bis(2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(2-oxochromen-3-yl)-2-pyridinyl]chromen-2-one?

The IUPAC name of 3-[4-[4-[2,6-bis(2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(2-oxochromen-3-yl)-2-pyridinyl]chromen-2-one (CID 155815853) is 3-[4-[4-[2,6-bis(2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(2-oxochromen-3-yl)-2-pyridinyl]chromen-2-one.

What is the SMILES notation for 3-[4-[4-[2,6-bis(2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(2-oxochromen-3-yl)-2-pyridinyl]chromen-2-one?

The canonical SMILES for 3-[4-[4-[2,6-bis(2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(2-oxochromen-3-yl)-2-pyridinyl]chromen-2-one is O=c1oc2ccccc2cc1-c1cc(-c2ccc(-c3cc(-c4cc5ccccc5oc4=O)nc(-c4cc5ccccc5oc4=O)c3)cc2)cc(-c2cc3ccccc3oc2=O)n1.

What is the InChIKey of 3-[4-[4-[2,6-bis(2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(2-oxochromen-3-yl)-2-pyridinyl]chromen-2-one?

The InChIKey is PSFSJSZBDJVMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H28N2O8/c55-49-37(21-31-9-1-5-13-45(31)59-49)41-25-35(26-42(53-41)38-22-32-10-2-6-14-46(32)60-50(38)56)29-17-19-30(20-18-29)36-27-43(39-23-33-11-3-7-15-47(33)61-51(39)57)54-44(28-36)40-24-34-12-4-8-16-48(34)62-52(40)58/h1-28H.

What are the key properties of 3-[4-[4-[2,6-bis(2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(2-oxochromen-3-yl)-2-pyridinyl]chromen-2-one?

3-[4-[4-[2,6-bis(2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(2-oxochromen-3-yl)-2-pyridinyl]chromen-2-one has a molecular weight of 808.80 g/mol, XLogP of 10.90, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2,6-bis(2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(2-oxochromen-3-yl)-2-pyridinyl]chromen-2-one is sourced from PubChem (CID 155815853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).