3-[2-[[4-[4-[[2-(2,3-dihydroxypropoxy)phenyl]methyl-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]phenoxy]-N-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenoxy]propane-1,2-diol;bis(oxiran-2-ylmethanol);bis(yttrium)

C64H66N2O15P2Y2 — CID 58479165

About 3-[2-[[4-[4-[[2-(2,3-dihydroxypropoxy)phenyl]methyl-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]phenoxy]-N-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenoxy]propane-1,2-diol;bis(oxiran-2-ylmethanol);bis(yttrium)

3-[2-[[4-[4-[[2-(2,3-dihydroxypropoxy)phenyl]methyl-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]phenoxy]-N-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenoxy]propane-1,2-diol;bis(oxiran-2-ylmethanol);bis(yttrium) (PubChem CID 58479165) has the molecular formula C64H66N2O15P2Y2 and a molecular weight of 1342.99 g/mol. Its IUPAC name is 3-[2-[[4-[4-[[2-(2,3-dihydroxypropoxy)phenyl]methyl-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]phenoxy]-N-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenoxy]propane-1,2-diol;bis(oxiran-2-ylmethanol);bis(yttrium).

Molecular Properties

• Compound Name: 3-[2-[[4-[4-[[2-(2,3-dihydroxypropoxy)phenyl]methyl-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]phenoxy]-N-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenoxy]propane-1,2-diol;bis(oxiran-2-ylmethanol);bis(yttrium)
• PubChem CID: 58479165
• Molecular Formula: C64H66N2O15P2Y2
• Molecular Weight: 1342.99 g/mol
• Exact Mass: 1342.21
• IUPAC Name: 3-[2-[[4-[4-[[2-(2,3-dihydroxypropoxy)phenyl]methyl-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]phenoxy]-N-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenoxy]propane-1,2-diol;bis(oxiran-2-ylmethanol);bis(yttrium)
• SMILES: O=P1(CN(Cc2ccccc2OCC(O)CO)c2ccc(Oc3ccc(N(Cc4ccccc4OCC(O)CO)CP4(=O)Oc5ccccc5-c5ccccc54)cc3)cc2)Oc2ccccc2-c2ccccc21.OCC1CO1.OCC1CO1.[Y].[Y]
• InChI: InChI=1S/C58H54N2O11P2.2C3H6O2.2Y/c61-35-45(63)37-67-53-19-7-1-13-41(53)33-59(39-72(65)57-23-11-5-17-51(57)49-15-3-9-21-55(49)70-72)43-25-29-47(30-26-43)69-48-31-27-44(28-32-48)60(34-42-14-2-8-20-54(42)68-38-46(64)36-62)40-73(66)58-24-12-6-18-52(58)50-16-4-10-22-56(50)71-73;2*4-1-3-2-5-3;;/h1-32,45-46,61-64H,33-40H2;2*3-4H,1-2H2
• InChIKey: SJGMMPMGSAHHHB-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 233.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1342.99
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[4-[[2-(2,3-dihydroxypropoxy)phenyl]methyl-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]phenoxy]-N-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenoxy]propane-1,2-diol;bis(oxiran-2-ylmethanol);bis(yttrium)?

The IUPAC name of 3-[2-[[4-[4-[[2-(2,3-dihydroxypropoxy)phenyl]methyl-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]phenoxy]-N-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenoxy]propane-1,2-diol;bis(oxiran-2-ylmethanol);bis(yttrium) (CID 58479165) is 3-[2-[[4-[4-[[2-(2,3-dihydroxypropoxy)phenyl]methyl-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]phenoxy]-N-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenoxy]propane-1,2-diol;bis(oxiran-2-ylmethanol);bis(yttrium).

What is the SMILES notation for 3-[2-[[4-[4-[[2-(2,3-dihydroxypropoxy)phenyl]methyl-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]phenoxy]-N-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenoxy]propane-1,2-diol;bis(oxiran-2-ylmethanol);bis(yttrium)?

The canonical SMILES for 3-[2-[[4-[4-[[2-(2,3-dihydroxypropoxy)phenyl]methyl-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]phenoxy]-N-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenoxy]propane-1,2-diol;bis(oxiran-2-ylmethanol);bis(yttrium) is O=P1(CN(Cc2ccccc2OCC(O)CO)c2ccc(Oc3ccc(N(Cc4ccccc4OCC(O)CO)CP4(=O)Oc5ccccc5-c5ccccc54)cc3)cc2)Oc2ccccc2-c2ccccc21.OCC1CO1.OCC1CO1.[Y].[Y].

What is the InChIKey of 3-[2-[[4-[4-[[2-(2,3-dihydroxypropoxy)phenyl]methyl-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]phenoxy]-N-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenoxy]propane-1,2-diol;bis(oxiran-2-ylmethanol);bis(yttrium)?

The InChIKey is SJGMMPMGSAHHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H54N2O11P2.2C3H6O2.2Y/c61-35-45(63)37-67-53-19-7-1-13-41(53)33-59(39-72(65)57-23-11-5-17-51(57)49-15-3-9-21-55(49)70-72)43-25-29-47(30-26-43)69-48-31-27-44(28-32-48)60(34-42-14-2-8-20-54(42)68-38-46(64)36-62)40-73(66)58-24-12-6-18-52(58)50-16-4-10-22-56(50)71-73;2*4-1-3-2-5-3;;/h1-32,45-46,61-64H,33-40H2;2*3-4H,1-2H2;;.

What are the key properties of 3-[2-[[4-[4-[[2-(2,3-dihydroxypropoxy)phenyl]methyl-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]phenoxy]-N-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenoxy]propane-1,2-diol;bis(oxiran-2-ylmethanol);bis(yttrium)?

3-[2-[[4-[4-[[2-(2,3-dihydroxypropoxy)phenyl]methyl-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]phenoxy]-N-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenoxy]propane-1,2-diol;bis(oxiran-2-ylmethanol);bis(yttrium) has a molecular weight of 1342.99 g/mol, XLogP of 8.95, 22 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-[4-[[2-(2,3-dihydroxypropoxy)phenyl]methyl-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]phenoxy]-N-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenoxy]propane-1,2-diol;bis(oxiran-2-ylmethanol);bis(yttrium) is sourced from PubChem (CID 58479165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).