1-[3,5-dinaphthalen-1-yl-2-(2,4,6-trinaphthalen-1-ylphenyl)sulfanylphenyl]naphthalene;phenyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate

C90H51F23O2S — CID 171922660

IUPAC1-[3,5-dinaphthalen-1-yl-2-(2,4,6-trinaphthalen-1-ylphenyl)sulfanylphenyl]naphthalene;phenyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
SMILESO=C(Oc1ccccc1)C(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)C(F)(F)C(F)(F)F.c1ccc2c(-c3cc(-c4cccc5ccccc45)c(Sc4c(-c5cccc6ccccc56)cc(-c5cccc6ccccc56)cc4-c4cccc5ccccc45)c(-c4cccc5ccccc45)c3)cccc2c1
InChIInChI=1S/C72H46S.C18H5F23O2/c1-7-31-55-47(19-1)25-13-37-61(55)53-43-67(63-39-15-27-49-21-3-9-33-57(49)63)71(68(44-53)64-40-16-28-50-22-4-10-34-58(50)64)73-72-69(65-41-17-29-51-23-5-11-35-59(51)65)45-54(62-38-14-26-48-20-2-8-32-56(48)62)46-70(72)66-42-18-30-52-24-6-12-36-60(52)66;19-8(20,7(42)43-6-4-2-1-3-5-6)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)17(37,38)18(39,40)41/h1-46H;1-5H
InChIKeyDWVQVNCSAJFYIR-UHFFFAOYSA-N
MW1633.42 g/mol
LogP29.27
Rot. Bonds19

About 1-[3,5-dinaphthalen-1-yl-2-(2,4,6-trinaphthalen-1-ylphenyl)sulfanylphenyl]naphthalene;phenyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate

1-[3,5-dinaphthalen-1-yl-2-(2,4,6-trinaphthalen-1-ylphenyl)sulfanylphenyl]naphthalene;phenyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate (PubChem CID 171922660) has the molecular formula C90H51F23O2S and a molecular weight of 1633.42 g/mol. Its IUPAC name is 1-[3,5-dinaphthalen-1-yl-2-(2,4,6-trinaphthalen-1-ylphenyl)sulfanylphenyl]naphthalene;phenyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate.

Molecular Properties

Compound Name1-[3,5-dinaphthalen-1-yl-2-(2,4,6-trinaphthalen-1-ylphenyl)sulfanylphenyl]naphthalene;phenyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
PubChem CID171922660
Molecular FormulaC90H51F23O2S
Molecular Weight1633.42 g/mol
Exact Mass1632.32
IUPAC Name1-[3,5-dinaphthalen-1-yl-2-(2,4,6-trinaphthalen-1-ylphenyl)sulfanylphenyl]naphthalene;phenyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
SMILESO=C(Oc1ccccc1)C(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)C(F)(F)C(F)(F)F.c1ccc2c(-c3cc(-c4cccc5ccccc45)c(Sc4c(-c5cccc6ccccc56)cc(-c5cccc6ccccc56)cc4-c4cccc5ccccc45)c(-c4cccc5ccccc45)c3)cccc2c1
InChIInChI=1S/C72H46S.C18H5F23O2/c1-7-31-55-47(19-1)25-13-37-61(55)53-43-67(63-39-15-27-49-21-3-9-33-57(49)63)71(68(44-53)64-40-16-28-50-22-4-10-34-58(50)64)73-72-69(65-41-17-29-51-23-5-11-35-59(51)65)45-54(62-38-14-26-48-20-2-8-32-56(48)62)46-70(72)66-42-18-30-52-24-6-12-36-60(52)66;19-8(20,7(42)43-6-4-2-1-3-5-6)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)17(37,38)18(39,40)41/h1-46H;1-5H
InChIKeyDWVQVNCSAJFYIR-UHFFFAOYSA-N
XLogP29.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001633.42
LogP ≤ 529.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dinaphthalen-1-yl-2-(2,4,6-trinaphthalen-1-ylphenyl)sulfanylphenyl]naphthalene;phenyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate?
The IUPAC name of 1-[3,5-dinaphthalen-1-yl-2-(2,4,6-trinaphthalen-1-ylphenyl)sulfanylphenyl]naphthalene;phenyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate (CID 171922660) is 1-[3,5-dinaphthalen-1-yl-2-(2,4,6-trinaphthalen-1-ylphenyl)sulfanylphenyl]naphthalene;phenyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate.
What is the SMILES notation for 1-[3,5-dinaphthalen-1-yl-2-(2,4,6-trinaphthalen-1-ylphenyl)sulfanylphenyl]naphthalene;phenyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate?
The canonical SMILES for 1-[3,5-dinaphthalen-1-yl-2-(2,4,6-trinaphthalen-1-ylphenyl)sulfanylphenyl]naphthalene;phenyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate is O=C(Oc1ccccc1)C(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)C(F)(F)C(F)(F)F.c1ccc2c(-c3cc(-c4cccc5ccccc45)c(Sc4c(-c5cccc6ccccc56)cc(-c5cccc6ccccc56)cc4-c4cccc5ccccc45)c(-c4cccc5ccccc45)c3)cccc2c1.
What is the InChIKey of 1-[3,5-dinaphthalen-1-yl-2-(2,4,6-trinaphthalen-1-ylphenyl)sulfanylphenyl]naphthalene;phenyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate?
The InChIKey is DWVQVNCSAJFYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H46S.C18H5F23O2/c1-7-31-55-47(19-1)25-13-37-61(55)53-43-67(63-39-15-27-49-21-3-9-33-57(49)63)71(68(44-53)64-40-16-28-50-22-4-10-34-58(50)64)73-72-69(65-41-17-29-51-23-5-11-35-59(51)65)45-54(62-38-14-26-48-20-2-8-32-56(48)62)46-70(72)66-42-18-30-52-24-6-12-36-60(52)66;19-8(20,7(42)43-6-4-2-1-3-5-6)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)17(37,38)18(39,40)41/h1-46H;1-5H.
What are the key properties of 1-[3,5-dinaphthalen-1-yl-2-(2,4,6-trinaphthalen-1-ylphenyl)sulfanylphenyl]naphthalene;phenyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate?
1-[3,5-dinaphthalen-1-yl-2-(2,4,6-trinaphthalen-1-ylphenyl)sulfanylphenyl]naphthalene;phenyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate has a molecular weight of 1633.42 g/mol, XLogP of 29.27, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dinaphthalen-1-yl-2-(2,4,6-trinaphthalen-1-ylphenyl)sulfanylphenyl]naphthalene;phenyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate is sourced from PubChem (CID 171922660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).