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-(3,8-dipyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-5-yl)benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[tris(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]benzo[c][2,1]benzoxaphosphinine 6-oxide

C123H94F6N9O13P3 — CID 161457366

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-(3,8-dipyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-5-yl)benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[tris(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]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-(3,8-dipyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-5-yl)benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[tris(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]benzo[c][2,1]benzoxaphosphinine 6-oxide (PubChem CID 161457366) has the molecular formula C123H94F6N9O13P3 and a molecular weight of 2113.06 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-(3,8-dipyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-5-yl)benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[tris(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]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-(3,8-dipyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-5-yl)benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[tris(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
• PubChem CID: 161457366
• Molecular Formula: C123H94F6N9O13P3
• Molecular Weight: 2113.06 g/mol
• Exact Mass: 2111.61
• 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-(3,8-dipyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-5-yl)benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[tris(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
• SMILES: O=P1(C(c2ccc3c(c2)CN(c2ccccc2)CO3)(c2ccc3c(c2)CN(c2ccccc2)CO3)c2ccc3c(c2)CN(c2ccccc2)CO3)Oc2ccccc2-c2ccccc21.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(c2cccnc2)C3)Oc2ccccc2-c2ccccc21
• InChI: InChI=1S/C55H44N3O5P.C36H25F6N2O4P.C32H25N4O4P/c59-64(54-23-13-11-21-49(54)48-20-10-12-22-53(48)63-64)55(42-24-27-50-39(30-42)33-56(36-60-50)45-14-4-1-5-15-45,43-25-28-51-40(31-43)34-57(37-61-51)46-16-6-2-7-17-46)44-26-29-52-41(32-44)35-58(38-62-52)47-18-8-3-9-19-47;37-35(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(30-12-4-2-10-26(30)25-9-1-3-11-28(25)40-41)32-27-19-36(24-8-6-14-34-17-24)20-38-29(27)15-22-18-35(21-39-31(22)32)23-7-5-13-33-16-23/h1-32H,33-38H2;1-17H,18-21H2;1-17H,18-21H2
• InChIKey: WBIIOMDZUJQPHF-UHFFFAOYSA-N
• XLogP: 25.91
• TPSA: 191.97 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2113.06
LogP ≤ 5	25.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', '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-(3,8-dipyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-5-yl)benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[tris(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]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-(3,8-dipyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-5-yl)benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[tris(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]benzo[c][2,1]benzoxaphosphinine 6-oxide (CID 161457366) 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-(3,8-dipyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-5-yl)benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[tris(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]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-(3,8-dipyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-5-yl)benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[tris(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]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-(3,8-dipyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-5-yl)benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[tris(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]benzo[c][2,1]benzoxaphosphinine 6-oxide is O=P1(C(c2ccc3c(c2)CN(c2ccccc2)CO3)(c2ccc3c(c2)CN(c2ccccc2)CO3)c2ccc3c(c2)CN(c2ccccc2)CO3)Oc2ccccc2-c2ccccc21.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(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-(3,8-dipyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-5-yl)benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[tris(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?

The InChIKey is WBIIOMDZUJQPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H44N3O5P.C36H25F6N2O4P.C32H25N4O4P/c59-64(54-23-13-11-21-49(54)48-20-10-12-22-53(48)63-64)55(42-24-27-50-39(30-42)33-56(36-60-50)45-14-4-1-5-15-45,43-25-28-51-40(31-43)34-57(37-61-51)46-16-6-2-7-17-46)44-26-29-52-41(32-44)35-58(38-62-52)47-18-8-3-9-19-47;37-35(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(30-12-4-2-10-26(30)25-9-1-3-11-28(25)40-41)32-27-19-36(24-8-6-14-34-17-24)20-38-29(27)15-22-18-35(21-39-31(22)32)23-7-5-13-33-16-23/h1-32H,33-38H2;1-17H,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-(3,8-dipyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-5-yl)benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[tris(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]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-(3,8-dipyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-5-yl)benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[tris(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]benzo[c][2,1]benzoxaphosphinine 6-oxide has a molecular weight of 2113.06 g/mol, XLogP of 25.91, 13 rotatable bonds, 0 hydrogen bond donors, and 22 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-(3,8-dipyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-5-yl)benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[tris(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]benzo[c][2,1]benzoxaphosphinine 6-oxide is sourced from PubChem (CID 161457366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).