6-bromo-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one;diphenylphosphorylbenzene;europium;[[(3E)-penta-1,3-dien-3-yl]-phenylphosphoryl]benzene

C46H36BrEuF3O6P2 — CID 177066408

About 6-bromo-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one;diphenylphosphorylbenzene;europium;[[(3E)-penta-1,3-dien-3-yl]-phenylphosphoryl]benzene

6-bromo-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one;diphenylphosphorylbenzene;europium;[[(3E)-penta-1,3-dien-3-yl]-phenylphosphoryl]benzene (PubChem CID 177066408) has the molecular formula C46H36BrEuF3O6P2 and a molecular weight of 1035.60 g/mol. Its IUPAC name is 6-bromo-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one;diphenylphosphorylbenzene;europium;[[(3E)-penta-1,3-dien-3-yl]-phenylphosphoryl]benzene.

Molecular Properties

• Compound Name: 6-bromo-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one;diphenylphosphorylbenzene;europium;[[(3E)-penta-1,3-dien-3-yl]-phenylphosphoryl]benzene
• PubChem CID: 177066408
• Molecular Formula: C46H36BrEuF3O6P2
• Molecular Weight: 1035.60 g/mol
• Exact Mass: 1035.03
• IUPAC Name: 6-bromo-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one;diphenylphosphorylbenzene;europium;[[(3E)-penta-1,3-dien-3-yl]-phenylphosphoryl]benzene
• SMILES: C=C/C(=C\C)P(=O)(c1ccccc1)c1ccccc1.O=C(c1c(O)c2cc(Br)ccc2oc1=O)C(F)(F)F.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.[Eu]
• InChI: InChI=1S/C18H15OP.C17H17OP.C11H4BrF3O4.Eu/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-15(4-2)19(18,16-11-7-5-8-12-16)17-13-9-6-10-14-17;12-4-1-2-6-5(3-4)8(16)7(10(18)19-6)9(17)11(13,14)15;/h1-15H;3-14H,1H2,2H3;1-3,16H;/b;15-4+
• InChIKey: OYNFNLARYOCGIN-KJVCNEGOSA-N
• XLogP: 10.42
• TPSA: 101.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.60
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one;diphenylphosphorylbenzene;europium;[[(3E)-penta-1,3-dien-3-yl]-phenylphosphoryl]benzene?

The IUPAC name of 6-bromo-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one;diphenylphosphorylbenzene;europium;[[(3E)-penta-1,3-dien-3-yl]-phenylphosphoryl]benzene (CID 177066408) is 6-bromo-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one;diphenylphosphorylbenzene;europium;[[(3E)-penta-1,3-dien-3-yl]-phenylphosphoryl]benzene.

What is the SMILES notation for 6-bromo-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one;diphenylphosphorylbenzene;europium;[[(3E)-penta-1,3-dien-3-yl]-phenylphosphoryl]benzene?

The canonical SMILES for 6-bromo-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one;diphenylphosphorylbenzene;europium;[[(3E)-penta-1,3-dien-3-yl]-phenylphosphoryl]benzene is C=C/C(=C\C)P(=O)(c1ccccc1)c1ccccc1.O=C(c1c(O)c2cc(Br)ccc2oc1=O)C(F)(F)F.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.[Eu].

What is the InChIKey of 6-bromo-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one;diphenylphosphorylbenzene;europium;[[(3E)-penta-1,3-dien-3-yl]-phenylphosphoryl]benzene?

The InChIKey is OYNFNLARYOCGIN-KJVCNEGOSA-N. The full InChI is InChI=1S/C18H15OP.C17H17OP.C11H4BrF3O4.Eu/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-15(4-2)19(18,16-11-7-5-8-12-16)17-13-9-6-10-14-17;12-4-1-2-6-5(3-4)8(16)7(10(18)19-6)9(17)11(13,14)15;/h1-15H;3-14H,1H2,2H3;1-3,16H;/b;15-4+;;.

What are the key properties of 6-bromo-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one;diphenylphosphorylbenzene;europium;[[(3E)-penta-1,3-dien-3-yl]-phenylphosphoryl]benzene?

6-bromo-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one;diphenylphosphorylbenzene;europium;[[(3E)-penta-1,3-dien-3-yl]-phenylphosphoryl]benzene has a molecular weight of 1035.60 g/mol, XLogP of 10.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one;diphenylphosphorylbenzene;europium;[[(3E)-penta-1,3-dien-3-yl]-phenylphosphoryl]benzene is sourced from PubChem (CID 177066408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).