6-[10a-methyl-3-[3-[5-[5-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-8-pyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-3-yl]-3-pyridinyl]-5-(trifluoromethyl)phenyl]-8-[3-(trifluoromethyl)phenyl]-4,7,9,10-tetrahydro-2H-[1,3]oxazino[6,5-g][1,3]benzoxazin-10-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide

C69H52F6N6O8P2 — CID 163519651

About 6-[10a-methyl-3-[3-[5-[5-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-8-pyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-3-yl]-3-pyridinyl]-5-(trifluoromethyl)phenyl]-8-[3-(trifluoromethyl)phenyl]-4,7,9,10-tetrahydro-2H-[1,3]oxazino[6,5-g][1,3]benzoxazin-10-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide

6-[10a-methyl-3-[3-[5-[5-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-8-pyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-3-yl]-3-pyridinyl]-5-(trifluoromethyl)phenyl]-8-[3-(trifluoromethyl)phenyl]-4,7,9,10-tetrahydro-2H-[1,3]oxazino[6,5-g][1,3]benzoxazin-10-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide (PubChem CID 163519651) has the molecular formula C69H52F6N6O8P2 and a molecular weight of 1269.14 g/mol. Its IUPAC name is 6-[10a-methyl-3-[3-[5-[5-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-8-pyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-3-yl]-3-pyridinyl]-5-(trifluoromethyl)phenyl]-8-[3-(trifluoromethyl)phenyl]-4,7,9,10-tetrahydro-2H-[1,3]oxazino[6,5-g][1,3]benzoxazin-10-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide.

Molecular Properties

• Compound Name: 6-[10a-methyl-3-[3-[5-[5-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-8-pyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-3-yl]-3-pyridinyl]-5-(trifluoromethyl)phenyl]-8-[3-(trifluoromethyl)phenyl]-4,7,9,10-tetrahydro-2H-[1,3]oxazino[6,5-g][1,3]benzoxazin-10-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide
• PubChem CID: 163519651
• Molecular Formula: C69H52F6N6O8P2
• Molecular Weight: 1269.14 g/mol
• Exact Mass: 1268.32
• IUPAC Name: 6-[10a-methyl-3-[3-[5-[5-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-8-pyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-3-yl]-3-pyridinyl]-5-(trifluoromethyl)phenyl]-8-[3-(trifluoromethyl)phenyl]-4,7,9,10-tetrahydro-2H-[1,3]oxazino[6,5-g][1,3]benzoxazin-10-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide
• SMILES: CC12OCN(c3cc(-c4cncc(N5COc6cc7c(c(P8(=O)Oc9ccccc9-c9ccccc98)c6C5)OCN(c5cccnc5)C7)c4)cc(C(F)(F)F)c3)CC1=CC1=C(CN(c3cccc(C(F)(F)F)c3)CO1)C2P1(=O)Oc2ccccc2-c2ccccc21
• InChI: InChI=1S/C69H52F6N6O8P2/c1-67-47(30-61-57(37-80(38-85-61)48-13-10-12-45(28-48)68(70,71)72)66(67)91(83)63-22-9-5-18-55(63)53-16-3-7-20-59(53)89-91)35-79(41-87-67)50-25-42(24-46(29-50)69(73,74)75)43-26-51(33-77-31-43)81-36-56-60(84-39-81)27-44-34-78(49-14-11-23-76-32-49)40-86-64(44)65(56)90(82)62-21-8-4-17-54(62)52-15-2-6-19-58(52)88-90/h2-33,66H,34-41H2,1H3
• InChIKey: DJSAIVHALCUQSR-UHFFFAOYSA-N
• XLogP: 14.46
• TPSA: 128.26 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1269.14
LogP ≤ 5	14.46
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-[10a-methyl-3-[3-[5-[5-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-8-pyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-3-yl]-3-pyridinyl]-5-(trifluoromethyl)phenyl]-8-[3-(trifluoromethyl)phenyl]-4,7,9,10-tetrahydro-2H-[1,3]oxazino[6,5-g][1,3]benzoxazin-10-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide?

The IUPAC name of 6-[10a-methyl-3-[3-[5-[5-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-8-pyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-3-yl]-3-pyridinyl]-5-(trifluoromethyl)phenyl]-8-[3-(trifluoromethyl)phenyl]-4,7,9,10-tetrahydro-2H-[1,3]oxazino[6,5-g][1,3]benzoxazin-10-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide (CID 163519651) is 6-[10a-methyl-3-[3-[5-[5-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-8-pyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-3-yl]-3-pyridinyl]-5-(trifluoromethyl)phenyl]-8-[3-(trifluoromethyl)phenyl]-4,7,9,10-tetrahydro-2H-[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-[10a-methyl-3-[3-[5-[5-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-8-pyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-3-yl]-3-pyridinyl]-5-(trifluoromethyl)phenyl]-8-[3-(trifluoromethyl)phenyl]-4,7,9,10-tetrahydro-2H-[1,3]oxazino[6,5-g][1,3]benzoxazin-10-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide?

The canonical SMILES for 6-[10a-methyl-3-[3-[5-[5-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-8-pyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-3-yl]-3-pyridinyl]-5-(trifluoromethyl)phenyl]-8-[3-(trifluoromethyl)phenyl]-4,7,9,10-tetrahydro-2H-[1,3]oxazino[6,5-g][1,3]benzoxazin-10-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide is CC12OCN(c3cc(-c4cncc(N5COc6cc7c(c(P8(=O)Oc9ccccc9-c9ccccc98)c6C5)OCN(c5cccnc5)C7)c4)cc(C(F)(F)F)c3)CC1=CC1=C(CN(c3cccc(C(F)(F)F)c3)CO1)C2P1(=O)Oc2ccccc2-c2ccccc21.

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

The InChIKey is DJSAIVHALCUQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H52F6N6O8P2/c1-67-47(30-61-57(37-80(38-85-61)48-13-10-12-45(28-48)68(70,71)72)66(67)91(83)63-22-9-5-18-55(63)53-16-3-7-20-59(53)89-91)35-79(41-87-67)50-25-42(24-46(29-50)69(73,74)75)43-26-51(33-77-31-43)81-36-56-60(84-39-81)27-44-34-78(49-14-11-23-76-32-49)40-86-64(44)65(56)90(82)62-21-8-4-17-54(62)52-15-2-6-19-58(52)88-90/h2-33,66H,34-41H2,1H3.

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

6-[10a-methyl-3-[3-[5-[5-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-8-pyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-3-yl]-3-pyridinyl]-5-(trifluoromethyl)phenyl]-8-[3-(trifluoromethyl)phenyl]-4,7,9,10-tetrahydro-2H-[1,3]oxazino[6,5-g][1,3]benzoxazin-10-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide has a molecular weight of 1269.14 g/mol, XLogP of 14.46, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[10a-methyl-3-[3-[5-[5-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-8-pyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-3-yl]-3-pyridinyl]-5-(trifluoromethyl)phenyl]-8-[3-(trifluoromethyl)phenyl]-4,7,9,10-tetrahydro-2H-[1,3]oxazino[6,5-g][1,3]benzoxazin-10-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide is sourced from PubChem (CID 163519651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).