3-[4-[4-[2,6-bis(6,8-dibromo-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(6,8-dibromo-2-oxochromen-3-yl)-2-pyridinyl]-6,8-dibromochromen-2-one

C52H20Br8N2O8 — CID 155814358

About 3-[4-[4-[2,6-bis(6,8-dibromo-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(6,8-dibromo-2-oxochromen-3-yl)-2-pyridinyl]-6,8-dibromochromen-2-one

3-[4-[4-[2,6-bis(6,8-dibromo-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(6,8-dibromo-2-oxochromen-3-yl)-2-pyridinyl]-6,8-dibromochromen-2-one (PubChem CID 155814358) has the molecular formula C52H20Br8N2O8 and a molecular weight of 1439.97 g/mol. Its IUPAC name is 3-[4-[4-[2,6-bis(6,8-dibromo-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(6,8-dibromo-2-oxochromen-3-yl)-2-pyridinyl]-6,8-dibromochromen-2-one.

Molecular Properties

• Compound Name: 3-[4-[4-[2,6-bis(6,8-dibromo-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(6,8-dibromo-2-oxochromen-3-yl)-2-pyridinyl]-6,8-dibromochromen-2-one
• PubChem CID: 155814358
• Molecular Formula: C52H20Br8N2O8
• Molecular Weight: 1439.97 g/mol
• Exact Mass: 1431.47
• IUPAC Name: 3-[4-[4-[2,6-bis(6,8-dibromo-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(6,8-dibromo-2-oxochromen-3-yl)-2-pyridinyl]-6,8-dibromochromen-2-one
• SMILES: O=c1oc2c(Br)cc(Br)cc2cc1-c1cc(-c2ccc(-c3cc(-c4cc5cc(Br)cc(Br)c5oc4=O)nc(-c4cc5cc(Br)cc(Br)c5oc4=O)c3)cc2)cc(-c2cc3cc(Br)cc(Br)c3oc2=O)n1
• InChI: InChI=1S/C52H20Br8N2O8/c53-29-5-25-9-33(49(63)67-45(25)37(57)17-29)41-13-23(14-42(61-41)34-10-26-6-30(54)18-38(58)46(26)68-50(34)64)21-1-2-22(4-3-21)24-15-43(35-11-27-7-31(55)19-39(59)47(27)69-51(35)65)62-44(16-24)36-12-28-8-32(56)20-40(60)48(28)70-52(36)66/h1-20H
• InChIKey: PAGVKXOUVGSERQ-UHFFFAOYSA-N
• XLogP: 17.00
• TPSA: 146.62 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1439.97
LogP ≤ 5	17.00
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(6,8-dibromo-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(6,8-dibromo-2-oxochromen-3-yl)-2-pyridinyl]-6,8-dibromochromen-2-one?

The IUPAC name of 3-[4-[4-[2,6-bis(6,8-dibromo-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(6,8-dibromo-2-oxochromen-3-yl)-2-pyridinyl]-6,8-dibromochromen-2-one (CID 155814358) is 3-[4-[4-[2,6-bis(6,8-dibromo-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(6,8-dibromo-2-oxochromen-3-yl)-2-pyridinyl]-6,8-dibromochromen-2-one.

What is the SMILES notation for 3-[4-[4-[2,6-bis(6,8-dibromo-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(6,8-dibromo-2-oxochromen-3-yl)-2-pyridinyl]-6,8-dibromochromen-2-one?

The canonical SMILES for 3-[4-[4-[2,6-bis(6,8-dibromo-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(6,8-dibromo-2-oxochromen-3-yl)-2-pyridinyl]-6,8-dibromochromen-2-one is O=c1oc2c(Br)cc(Br)cc2cc1-c1cc(-c2ccc(-c3cc(-c4cc5cc(Br)cc(Br)c5oc4=O)nc(-c4cc5cc(Br)cc(Br)c5oc4=O)c3)cc2)cc(-c2cc3cc(Br)cc(Br)c3oc2=O)n1.

What is the InChIKey of 3-[4-[4-[2,6-bis(6,8-dibromo-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(6,8-dibromo-2-oxochromen-3-yl)-2-pyridinyl]-6,8-dibromochromen-2-one?

The InChIKey is PAGVKXOUVGSERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H20Br8N2O8/c53-29-5-25-9-33(49(63)67-45(25)37(57)17-29)41-13-23(14-42(61-41)34-10-26-6-30(54)18-38(58)46(26)68-50(34)64)21-1-2-22(4-3-21)24-15-43(35-11-27-7-31(55)19-39(59)47(27)69-51(35)65)62-44(16-24)36-12-28-8-32(56)20-40(60)48(28)70-52(36)66/h1-20H.

What are the key properties of 3-[4-[4-[2,6-bis(6,8-dibromo-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(6,8-dibromo-2-oxochromen-3-yl)-2-pyridinyl]-6,8-dibromochromen-2-one?

3-[4-[4-[2,6-bis(6,8-dibromo-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(6,8-dibromo-2-oxochromen-3-yl)-2-pyridinyl]-6,8-dibromochromen-2-one has a molecular weight of 1439.97 g/mol, XLogP of 17.00, 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(6,8-dibromo-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(6,8-dibromo-2-oxochromen-3-yl)-2-pyridinyl]-6,8-dibromochromen-2-one is sourced from PubChem (CID 155814358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).