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-(3-pyridin-2-yl-8-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

C68H50F6N6O8P2 — CID 158556692

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-(3-pyridin-2-yl-8-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-(3-pyridin-2-yl-8-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 158556692) has the molecular formula C68H50F6N6O8P2 and a molecular weight of 1255.12 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-(3-pyridin-2-yl-8-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-(3-pyridin-2-yl-8-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: 158556692
• Molecular Formula: C68H50F6N6O8P2
• Molecular Weight: 1255.12 g/mol
• Exact Mass: 1254.31
• 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-(3-pyridin-2-yl-8-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(c2ccccn2)C4)OCN(c2cccnc2)C3)Oc2ccccc2-c2ccccc21
• InChI: InChI=1S/C36H25F6N2O4P.C32H25N4O4P/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(29-12-4-2-10-25(29)24-9-1-3-11-27(24)40-41)32-26-19-35(23-8-7-14-33-17-23)20-38-28(26)16-22-18-36(21-39-31(22)32)30-13-5-6-15-34-30/h1-17H,18-21H2;1-17H,18-21H2
• InChIKey: HQJPKLYEYJDALC-UHFFFAOYSA-N
• XLogP: 14.20
• TPSA: 128.26 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1255.12
LogP ≤ 5	14.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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-(3-pyridin-2-yl-8-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-(3-pyridin-2-yl-8-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 158556692) 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-(3-pyridin-2-yl-8-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-(3-pyridin-2-yl-8-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-(3-pyridin-2-yl-8-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(c2ccccn2)C4)OCN(c2cccnc2)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-(3-pyridin-2-yl-8-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 HQJPKLYEYJDALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25F6N2O4P.C32H25N4O4P/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(29-12-4-2-10-25(29)24-9-1-3-11-27(24)40-41)32-26-19-35(23-8-7-14-33-17-23)20-38-28(26)16-22-18-36(21-39-31(22)32)30-13-5-6-15-34-30/h1-17H,18-21H2;1-17H,18-21H2.

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-(3-pyridin-2-yl-8-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-(3-pyridin-2-yl-8-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 1255.12 g/mol, XLogP of 14.20, 6 rotatable bonds, 0 hydrogen bond donors, and 14 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-(3-pyridin-2-yl-8-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 158556692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).