[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-(4-phenylbenzoyl)oxydecyl] 4-phenylbenzoate

C36H22F16O4 — CID 59445267

IUPAC[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-(4-phenylbenzoyl)oxydecyl] 4-phenylbenzoate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C36H22F16O4/c37-29(38,19-55-27(53)25-15-11-23(12-16-25)21-7-3-1-4-8-21)31(41,42)33(45,46)35(49,50)36(51,52)34(47,48)32(43,44)30(39,40)20-56-28(54)26-17-13-24(14-18-26)22-9-5-2-6-10-22/h1-18H,19-20H2
InChIKeyCKSCMKPMFXWCKV-UHFFFAOYSA-N
MW822.54 g/mol
LogP11.12
Rot. Bonds15

About [2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-(4-phenylbenzoyl)oxydecyl] 4-phenylbenzoate

[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-(4-phenylbenzoyl)oxydecyl] 4-phenylbenzoate (PubChem CID 59445267) has the molecular formula C36H22F16O4 and a molecular weight of 822.54 g/mol. Its IUPAC name is [2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-(4-phenylbenzoyl)oxydecyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-(4-phenylbenzoyl)oxydecyl] 4-phenylbenzoate
PubChem CID59445267
Molecular FormulaC36H22F16O4
Molecular Weight822.54 g/mol
Exact Mass822.13
IUPAC Name[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-(4-phenylbenzoyl)oxydecyl] 4-phenylbenzoate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C36H22F16O4/c37-29(38,19-55-27(53)25-15-11-23(12-16-25)21-7-3-1-4-8-21)31(41,42)33(45,46)35(49,50)36(51,52)34(47,48)32(43,44)30(39,40)20-56-28(54)26-17-13-24(14-18-26)22-9-5-2-6-10-22/h1-18H,19-20H2
InChIKeyCKSCMKPMFXWCKV-UHFFFAOYSA-N
XLogP11.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.54
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-(4-phenylbenzoyl)oxydecyl] 4-phenylbenzoate?
The IUPAC name of [2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-(4-phenylbenzoyl)oxydecyl] 4-phenylbenzoate (CID 59445267) is [2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-(4-phenylbenzoyl)oxydecyl] 4-phenylbenzoate.
What is the SMILES notation for [2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-(4-phenylbenzoyl)oxydecyl] 4-phenylbenzoate?
The canonical SMILES for [2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-(4-phenylbenzoyl)oxydecyl] 4-phenylbenzoate is O=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-(4-phenylbenzoyl)oxydecyl] 4-phenylbenzoate?
The InChIKey is CKSCMKPMFXWCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22F16O4/c37-29(38,19-55-27(53)25-15-11-23(12-16-25)21-7-3-1-4-8-21)31(41,42)33(45,46)35(49,50)36(51,52)34(47,48)32(43,44)30(39,40)20-56-28(54)26-17-13-24(14-18-26)22-9-5-2-6-10-22/h1-18H,19-20H2.
What are the key properties of [2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-(4-phenylbenzoyl)oxydecyl] 4-phenylbenzoate?
[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-(4-phenylbenzoyl)oxydecyl] 4-phenylbenzoate has a molecular weight of 822.54 g/mol, XLogP of 11.12, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-(4-phenylbenzoyl)oxydecyl] 4-phenylbenzoate is sourced from PubChem (CID 59445267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).