methyl 3,4,5-tris[[4-[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-nonadecafluorotridecoxy)phenyl]phenyl]methoxymethyl]benzoate

C89H65F57O8 — CID 11446279

About methyl 3,4,5-tris[[4-[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-nonadecafluorotridecoxy)phenyl]phenyl]methoxymethyl]benzoate

methyl 3,4,5-tris[[4-[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-nonadecafluorotridecoxy)phenyl]phenyl]methoxymethyl]benzoate (PubChem CID 11446279) has the molecular formula C89H65F57O8 and a molecular weight of 2345.38 g/mol. Its IUPAC name is methyl 3,4,5-tris[[4-[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-nonadecafluorotridecoxy)phenyl]phenyl]methoxymethyl]benzoate.

Molecular Properties

• Compound Name: methyl 3,4,5-tris[[4-[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-nonadecafluorotridecoxy)phenyl]phenyl]methoxymethyl]benzoate
• PubChem CID: 11446279
• Molecular Formula: C89H65F57O8
• Molecular Weight: 2345.38 g/mol
• Exact Mass: 2344.38
• IUPAC Name: methyl 3,4,5-tris[[4-[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-nonadecafluorotridecoxy)phenyl]phenyl]methoxymethyl]benzoate
• SMILES: COC(=O)c1cc(COCc2ccc(-c3ccc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)c(COCc2ccc(-c3ccc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)c(COCc2ccc(-c3ccc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)c1
• InChI: InChI=1S/C89H65F57O8/c1-148-62(147)55-38-56(43-149-40-46-8-14-49(15-9-46)52-20-26-58(27-21-52)152-35-5-2-32-63(90,91)66(96,97)69(102,103)72(108,109)75(114,115)78(120,121)81(126,127)84(132,133)87(138,139)140)61(45-151-42-48-12-18-51(19-13-48)54-24-30-60(31-25-54)154-37-7-4-34-65(94,95)68(100,101)71(106,107)74(112,113)77(118,119)80(124,125)83(130,131)86(136,137)89(144,145)146)57(39-55)44-150-41-47-10-16-50(17-11-47)53-22-28-59(29-23-53)153-36-6-3-33-64(92,93)67(98,99)70(104,105)73(110,111)76(116,117)79(122,123)82(128,129)85(134,135)88(141,142)143/h8-31,38-39H,2-7,32-37,40-45H2,1H3
• InChIKey: KRVGYKYNJFQHAX-UHFFFAOYSA-N
• XLogP: 33.21
• TPSA: 81.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 55
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2345.38
LogP ≤ 5	33.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-tris[[4-[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-nonadecafluorotridecoxy)phenyl]phenyl]methoxymethyl]benzoate?

The IUPAC name of methyl 3,4,5-tris[[4-[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-nonadecafluorotridecoxy)phenyl]phenyl]methoxymethyl]benzoate (CID 11446279) is methyl 3,4,5-tris[[4-[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-nonadecafluorotridecoxy)phenyl]phenyl]methoxymethyl]benzoate.

What is the SMILES notation for methyl 3,4,5-tris[[4-[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-nonadecafluorotridecoxy)phenyl]phenyl]methoxymethyl]benzoate?

The canonical SMILES for methyl 3,4,5-tris[[4-[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-nonadecafluorotridecoxy)phenyl]phenyl]methoxymethyl]benzoate is COC(=O)c1cc(COCc2ccc(-c3ccc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)c(COCc2ccc(-c3ccc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)c(COCc2ccc(-c3ccc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)c1.

What is the InChIKey of methyl 3,4,5-tris[[4-[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-nonadecafluorotridecoxy)phenyl]phenyl]methoxymethyl]benzoate?

The InChIKey is KRVGYKYNJFQHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H65F57O8/c1-148-62(147)55-38-56(43-149-40-46-8-14-49(15-9-46)52-20-26-58(27-21-52)152-35-5-2-32-63(90,91)66(96,97)69(102,103)72(108,109)75(114,115)78(120,121)81(126,127)84(132,133)87(138,139)140)61(45-151-42-48-12-18-51(19-13-48)54-24-30-60(31-25-54)154-37-7-4-34-65(94,95)68(100,101)71(106,107)74(112,113)77(118,119)80(124,125)83(130,131)86(136,137)89(144,145)146)57(39-55)44-150-41-47-10-16-50(17-11-47)53-22-28-59(29-23-53)153-36-6-3-33-64(92,93)67(98,99)70(104,105)73(110,111)76(116,117)79(122,123)82(128,129)85(134,135)88(141,142)143/h8-31,38-39H,2-7,32-37,40-45H2,1H3.

What are the key properties of methyl 3,4,5-tris[[4-[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-nonadecafluorotridecoxy)phenyl]phenyl]methoxymethyl]benzoate?

methyl 3,4,5-tris[[4-[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-nonadecafluorotridecoxy)phenyl]phenyl]methoxymethyl]benzoate has a molecular weight of 2345.38 g/mol, XLogP of 33.21, 55 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3,4,5-tris[[4-[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-nonadecafluorotridecoxy)phenyl]phenyl]methoxymethyl]benzoate is sourced from PubChem (CID 11446279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).