6-[3,8-bis[3-(trifluoromethyl)phenyl]-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-5-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-(8-phenyl-3-pyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-10-yl)benzo[c][2,1]benzoxaphosphinine 6-oxide

C₆₉H₅₁F₆N₅O₈P₂ — CID 159906938

About 6-[3,8-bis[3-(trifluoromethyl)phenyl]-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-5-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-(8-phenyl-3-pyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-10-yl)benzo[c][2,1]benzoxaphosphinine 6-oxide

6-[3,8-bis[3-(trifluoromethyl)phenyl]-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-5-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-(8-phenyl-3-pyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-10-yl)benzo[c][2,1]benzoxaphosphinine 6-oxide (PubChem CID 159906938) has the molecular formula C₆₉H₅₁F₆N₅O₈P₂ and a molecular weight of 1254.13 g/mol. Its IUPAC name is 6-[3,8-bis[3-(trifluoromethyl)phenyl]-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-5-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-(8-phenyl-3-pyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-10-yl)benzo[c][2,1]benzoxaphosphinine 6-oxide.

Molecular Properties

• Compound Name: 6-[3,8-bis[3-(trifluoromethyl)phenyl]-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-5-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-(8-phenyl-3-pyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-10-yl)benzo[c][2,1]benzoxaphosphinine 6-oxide
• PubChem CID: 159906938
• Molecular Formula: C₆₉H₅₁F₆N₅O₈P₂
• Molecular Weight: 1254.13 g/mol
• Exact Mass: 1253.31
• IUPAC Name: 6-[3,8-bis[3-(trifluoromethyl)phenyl]-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-5-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-(8-phenyl-3-pyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-10-yl)benzo[c][2,1]benzoxaphosphinine 6-oxide
• SMILES: O=P1(c2c3c(cc4c2OCN(c2cccc(C(F)(F)F)c2)C4)OCN(c2cccc(C(F)(F)F)c2)C3)Oc2ccccc2-c2ccccc21.O=P1(c2c3c(cc4c2OCN(c2cccnc2)C4)OCN(c2ccccc2)C3)Oc2ccccc2-c2ccccc21
• InChI: InChI=1S/C36H25F6N2O4P.C33H26N3O4P/c37-35(38,39)23-7-5-9-25(16-23)43-18-22-15-31-29(19-44(20-46-31)26-10-6-8-24(17-26)36(40,41)42)34(33(22)47-21-43)49(45)32-14-4-2-12-28(32)27-11-1-3-13-30(27)48-49;37-41(31-15-7-5-13-27(31)26-12-4-6-14-29(26)40-41)33-28-20-36(24-9-2-1-3-10-24)21-38-30(28)17-23-19-35(22-39-32(23)33)25-11-8-16-34-18-25/h1-17H,18-21H2;1-18H,19-22H2
• InChIKey: NWRRRYAFMPETSS-UHFFFAOYSA-N
• XLogP: 14.81
• TPSA: 115.37 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1254.13
LogP ≤ 5	14.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3,8-bis[3-(trifluoromethyl)phenyl]-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-5-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-(8-phenyl-3-pyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-10-yl)benzo[c][2,1]benzoxaphosphinine 6-oxide?

The IUPAC name of 6-[3,8-bis[3-(trifluoromethyl)phenyl]-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-5-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-(8-phenyl-3-pyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-10-yl)benzo[c][2,1]benzoxaphosphinine 6-oxide (CID 159906938) is 6-[3,8-bis[3-(trifluoromethyl)phenyl]-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-5-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-(8-phenyl-3-pyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-10-yl)benzo[c][2,1]benzoxaphosphinine 6-oxide.

What is the SMILES notation for 6-[3,8-bis[3-(trifluoromethyl)phenyl]-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-5-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-(8-phenyl-3-pyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-10-yl)benzo[c][2,1]benzoxaphosphinine 6-oxide?

The canonical SMILES for 6-[3,8-bis[3-(trifluoromethyl)phenyl]-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-5-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-(8-phenyl-3-pyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-10-yl)benzo[c][2,1]benzoxaphosphinine 6-oxide is O=P1(c2c3c(cc4c2OCN(c2cccc(C(F)(F)F)c2)C4)OCN(c2cccc(C(F)(F)F)c2)C3)Oc2ccccc2-c2ccccc21.O=P1(c2c3c(cc4c2OCN(c2cccnc2)C4)OCN(c2ccccc2)C3)Oc2ccccc2-c2ccccc21.

What is the InChIKey of 6-[3,8-bis[3-(trifluoromethyl)phenyl]-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-5-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-(8-phenyl-3-pyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-10-yl)benzo[c][2,1]benzoxaphosphinine 6-oxide?

The InChIKey is NWRRRYAFMPETSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25F6N2O4P.C33H26N3O4P/c37-35(38,39)23-7-5-9-25(16-23)43-18-22-15-31-29(19-44(20-46-31)26-10-6-8-24(17-26)36(40,41)42)34(33(22)47-21-43)49(45)32-14-4-2-12-28(32)27-11-1-3-13-30(27)48-49;37-41(31-15-7-5-13-27(31)26-12-4-6-14-29(26)40-41)33-28-20-36(24-9-2-1-3-10-24)21-38-30(28)17-23-19-35(22-39-32(23)33)25-11-8-16-34-18-25/h1-17H,18-21H2;1-18H,19-22H2.

What are the key properties of 6-[3,8-bis[3-(trifluoromethyl)phenyl]-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-5-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-(8-phenyl-3-pyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-10-yl)benzo[c][2,1]benzoxaphosphinine 6-oxide?

6-[3,8-bis[3-(trifluoromethyl)phenyl]-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-5-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-(8-phenyl-3-pyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-10-yl)benzo[c][2,1]benzoxaphosphinine 6-oxide has a molecular weight of 1254.13 g/mol, XLogP of 14.81, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3,8-bis[3-(trifluoromethyl)phenyl]-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-5-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-(8-phenyl-3-pyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-10-yl)benzo[c][2,1]benzoxaphosphinine 6-oxide is sourced from PubChem (CID 159906938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159906938 — identifiers, structure, computed properties (public domain)

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