6-[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]-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-10-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide

C68H48F6N6O8P2 — CID 162559538

About 6-[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]-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-[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]-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 162559538) has the molecular formula C68H48F6N6O8P2 and a molecular weight of 1253.10 g/mol. Its IUPAC name is 6-[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]-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-[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]-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: 162559538
• Molecular Formula: C68H48F6N6O8P2
• Molecular Weight: 1253.10 g/mol
• Exact Mass: 1252.29
• IUPAC Name: 6-[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]-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(c2cccnc2)C4)OCN(c2cncc(-c4cc(N5COc6c(cc7c(c6P6(=O)Oc8ccccc8-c8ccccc86)CN(c6cccc(C(F)(F)F)c6)CO7)C5)cc(C(F)(F)F)c4)c2)C3)Oc2ccccc2-c2ccccc21
• InChI: InChI=1S/C68H48F6N6O8P2/c69-67(70,71)45-11-9-12-47(28-45)79-35-55-59(83-37-79)27-44-34-78(40-86-64(44)65(55)89(81)61-20-7-3-16-53(61)51-14-1-5-18-57(51)87-89)49-24-41(23-46(29-49)68(72,73)74)42-25-50(32-76-30-42)80-36-56-60(84-38-80)26-43-33-77(48-13-10-22-75-31-48)39-85-63(43)66(56)90(82)62-21-8-4-17-54(62)52-15-2-6-19-58(52)88-90/h1-32H,33-40H2
• InChIKey: HVUHTYKCNQNPPW-UHFFFAOYSA-N
• XLogP: 14.18
• TPSA: 128.26 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1253.10
LogP ≤ 5	14.18
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-[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]-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-[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]-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-10-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide (CID 162559538) is 6-[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]-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-[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]-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-[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]-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(c2cccnc2)C4)OCN(c2cncc(-c4cc(N5COc6c(cc7c(c6P6(=O)Oc8ccccc8-c8ccccc86)CN(c6cccc(C(F)(F)F)c6)CO7)C5)cc(C(F)(F)F)c4)c2)C3)Oc2ccccc2-c2ccccc21.

What is the InChIKey of 6-[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]-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 HVUHTYKCNQNPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H48F6N6O8P2/c69-67(70,71)45-11-9-12-47(28-45)79-35-55-59(83-37-79)27-44-34-78(40-86-64(44)65(55)89(81)61-20-7-3-16-53(61)51-14-1-5-18-57(51)87-89)49-24-41(23-46(29-49)68(72,73)74)42-25-50(32-76-30-42)80-36-56-60(84-38-80)26-43-33-77(48-13-10-22-75-31-48)39-85-63(43)66(56)90(82)62-21-8-4-17-54(62)52-15-2-6-19-58(52)88-90/h1-32H,33-40H2.

What are the key properties of 6-[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]-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-[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]-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 1253.10 g/mol, XLogP of 14.18, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[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]-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 162559538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).