[3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl anthracene-9-carboxylate

C55H31F51O5 — CID 89297082

IUPAC[3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl anthracene-9-carboxylate
SMILESO=C(OCc1cc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C55H31F51O5/c56-32(57,35(62,63)38(68,69)41(74,75)44(80,81)47(86,87)50(92,93)53(98,99)100)12-5-15-108-27-18-22(21-111-31(107)29-25-10-3-1-8-23(25)20-24-9-2-4-11-26(24)29)19-28(109-16-6-13-33(58,59)36(64,65)39(70,71)42(76,77)45(82,83)48(88,89)51(94,95)54(101,102)103)30(27)110-17-7-14-34(60,61)37(66,67)40(72,73)43(78,79)46(84,85)49(90,91)52(96,97)55(104,105)106/h1-4,8-11,18-20H,5-7,12-17,21H2
InChIKeyOIGVGXBAHUOMIC-UHFFFAOYSA-N
MW1740.75 g/mol
LogP23.86
Rot. Bonds36

About [3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl anthracene-9-carboxylate

[3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl anthracene-9-carboxylate (PubChem CID 89297082) has the molecular formula C55H31F51O5 and a molecular weight of 1740.75 g/mol. Its IUPAC name is [3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl anthracene-9-carboxylate.

Molecular Properties

Compound Name[3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl anthracene-9-carboxylate
PubChem CID89297082
Molecular FormulaC55H31F51O5
Molecular Weight1740.75 g/mol
Exact Mass1740.14
IUPAC Name[3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl anthracene-9-carboxylate
SMILESO=C(OCc1cc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C55H31F51O5/c56-32(57,35(62,63)38(68,69)41(74,75)44(80,81)47(86,87)50(92,93)53(98,99)100)12-5-15-108-27-18-22(21-111-31(107)29-25-10-3-1-8-23(25)20-24-9-2-4-11-26(24)29)19-28(109-16-6-13-33(58,59)36(64,65)39(70,71)42(76,77)45(82,83)48(88,89)51(94,95)54(101,102)103)30(27)110-17-7-14-34(60,61)37(66,67)40(72,73)43(78,79)46(84,85)49(90,91)52(96,97)55(104,105)106/h1-4,8-11,18-20H,5-7,12-17,21H2
InChIKeyOIGVGXBAHUOMIC-UHFFFAOYSA-N
XLogP23.86
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001740.75
LogP ≤ 523.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl anthracene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl anthracene-9-carboxylate?
The IUPAC name of [3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl anthracene-9-carboxylate (CID 89297082) is [3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl anthracene-9-carboxylate.
What is the SMILES notation for [3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl anthracene-9-carboxylate?
The canonical SMILES for [3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl anthracene-9-carboxylate is O=C(OCc1cc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1)c1c2ccccc2cc2ccccc12.
What is the InChIKey of [3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl anthracene-9-carboxylate?
The InChIKey is OIGVGXBAHUOMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H31F51O5/c56-32(57,35(62,63)38(68,69)41(74,75)44(80,81)47(86,87)50(92,93)53(98,99)100)12-5-15-108-27-18-22(21-111-31(107)29-25-10-3-1-8-23(25)20-24-9-2-4-11-26(24)29)19-28(109-16-6-13-33(58,59)36(64,65)39(70,71)42(76,77)45(82,83)48(88,89)51(94,95)54(101,102)103)30(27)110-17-7-14-34(60,61)37(66,67)40(72,73)43(78,79)46(84,85)49(90,91)52(96,97)55(104,105)106/h1-4,8-11,18-20H,5-7,12-17,21H2.
What are the key properties of [3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl anthracene-9-carboxylate?
[3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl anthracene-9-carboxylate has a molecular weight of 1740.75 g/mol, XLogP of 23.86, 36 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl anthracene-9-carboxylate is sourced from PubChem (CID 89297082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).