5-[2-[2-[3-[2-diphenylphosphoryl-5-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione

C51H33F6N2O7P — CID 20750501

About 5-[2-[2-[3-[2-diphenylphosphoryl-5-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione

5-[2-[2-[3-[2-diphenylphosphoryl-5-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione (PubChem CID 20750501) has the molecular formula C51H33F6N2O7P and a molecular weight of 930.79 g/mol. Its IUPAC name is 5-[2-[2-[3-[2-diphenylphosphoryl-5-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[2-[2-[3-[2-diphenylphosphoryl-5-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione
• PubChem CID: 20750501
• Molecular Formula: C51H33F6N2O7P
• Molecular Weight: 930.79 g/mol
• Exact Mass: 930.19
• IUPAC Name: 5-[2-[2-[3-[2-diphenylphosphoryl-5-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione
• SMILES: Cc1cccc(Oc2ccc(P(=O)(c3ccccc3)c3ccccc3)c(Oc3cccc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(C)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)c3)c2)c1
• InChI: InChI=1S/C51H33F6N2O7P/c1-30-11-9-13-34(25-30)65-36-21-24-44(67(64,37-15-5-3-6-16-37)38-17-7-4-8-18-38)43(29-36)66-35-14-10-12-33(28-35)59-47(62)40-23-20-32(27-42(40)48(59)63)49(50(52,53)54,51(55,56)57)31-19-22-39-41(26-31)46(61)58(2)45(39)60/h3-29H,1-2H3
• InChIKey: LTDACQHBPNLHCK-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 110.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.79
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[3-[2-diphenylphosphoryl-5-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione?

The IUPAC name of 5-[2-[2-[3-[2-diphenylphosphoryl-5-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione (CID 20750501) is 5-[2-[2-[3-[2-diphenylphosphoryl-5-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione.

What is the SMILES notation for 5-[2-[2-[3-[2-diphenylphosphoryl-5-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione?

The canonical SMILES for 5-[2-[2-[3-[2-diphenylphosphoryl-5-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione is Cc1cccc(Oc2ccc(P(=O)(c3ccccc3)c3ccccc3)c(Oc3cccc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(C)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)c3)c2)c1.

What is the InChIKey of 5-[2-[2-[3-[2-diphenylphosphoryl-5-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione?

The InChIKey is LTDACQHBPNLHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33F6N2O7P/c1-30-11-9-13-34(25-30)65-36-21-24-44(67(64,37-15-5-3-6-16-37)38-17-7-4-8-18-38)43(29-36)66-35-14-10-12-33(28-35)59-47(62)40-23-20-32(27-42(40)48(59)63)49(50(52,53)54,51(55,56)57)31-19-22-39-41(26-31)46(61)58(2)45(39)60/h3-29H,1-2H3.

What are the key properties of 5-[2-[2-[3-[2-diphenylphosphoryl-5-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione?

5-[2-[2-[3-[2-diphenylphosphoryl-5-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione has a molecular weight of 930.79 g/mol, XLogP of 10.66, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[3-[2-diphenylphosphoryl-5-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 20750501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).