3-(4-naphthalen-1-ylphenyl)naphthalen-1-ol;[3-(4-naphthalen-1-ylphenyl)naphthalen-1-yl] trifluoromethanesulfonate

C53H35F3O4S — CID 158449640

IUPAC3-(4-naphthalen-1-ylphenyl)naphthalen-1-ol;[3-(4-naphthalen-1-ylphenyl)naphthalen-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(-c2ccc(-c3cccc4ccccc34)cc2)cc2ccccc12)C(F)(F)F.Oc1cc(-c2ccc(-c3cccc4ccccc34)cc2)cc2ccccc12
InChIInChI=1S/C27H17F3O3S.C26H18O/c28-27(29,30)34(31,32)33-26-17-22(16-21-7-2-4-10-25(21)26)18-12-14-20(15-13-18)24-11-5-8-19-6-1-3-9-23(19)24;27-26-17-22(16-21-7-2-4-10-25(21)26)18-12-14-20(15-13-18)24-11-5-8-19-6-1-3-9-23(19)24/h1-17H;1-17,27H
InChIKeyHDUZZTMDEJNGTQ-UHFFFAOYSA-N
MW824.92 g/mol
LogP14.59
Rot. Bonds6

About 3-(4-naphthalen-1-ylphenyl)naphthalen-1-ol;[3-(4-naphthalen-1-ylphenyl)naphthalen-1-yl] trifluoromethanesulfonate

3-(4-naphthalen-1-ylphenyl)naphthalen-1-ol;[3-(4-naphthalen-1-ylphenyl)naphthalen-1-yl] trifluoromethanesulfonate (PubChem CID 158449640) has the molecular formula C53H35F3O4S and a molecular weight of 824.92 g/mol. Its IUPAC name is 3-(4-naphthalen-1-ylphenyl)naphthalen-1-ol;[3-(4-naphthalen-1-ylphenyl)naphthalen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name3-(4-naphthalen-1-ylphenyl)naphthalen-1-ol;[3-(4-naphthalen-1-ylphenyl)naphthalen-1-yl] trifluoromethanesulfonate
PubChem CID158449640
Molecular FormulaC53H35F3O4S
Molecular Weight824.92 g/mol
Exact Mass824.22
IUPAC Name3-(4-naphthalen-1-ylphenyl)naphthalen-1-ol;[3-(4-naphthalen-1-ylphenyl)naphthalen-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(-c2ccc(-c3cccc4ccccc34)cc2)cc2ccccc12)C(F)(F)F.Oc1cc(-c2ccc(-c3cccc4ccccc34)cc2)cc2ccccc12
InChIInChI=1S/C27H17F3O3S.C26H18O/c28-27(29,30)34(31,32)33-26-17-22(16-21-7-2-4-10-25(21)26)18-12-14-20(15-13-18)24-11-5-8-19-6-1-3-9-23(19)24;27-26-17-22(16-21-7-2-4-10-25(21)26)18-12-14-20(15-13-18)24-11-5-8-19-6-1-3-9-23(19)24/h1-17H;1-17,27H
InChIKeyHDUZZTMDEJNGTQ-UHFFFAOYSA-N
XLogP14.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.92
LogP ≤ 514.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

3-methoxynaphthalen-1-ol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate
CID 159883888
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CID 50942709
(3-phenylnaphthalen-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 137392010
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenol;[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl] trifluoromethanesulfonate
CID 167591482
[2-(2-naphthalen-2-ylphenyl)phenyl] trifluoromethanesulfonate
CID 132606707
(1-phenanthren-9-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 132538036
[5-(N-dibenzofuran-2-yl-4-naphthalen-1-ylanilino)-2-(N-phenylanilino)phenyl] trifluoromethanesulfonate
CID 122634297
(6-anthracen-9-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 142743975
2-[3,5-bis(trifluoromethyl)phenyl]-6-(4-naphthalen-1-ylphenyl)naphthalene
CID 169293839
[1-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] trifluoromethanesulfonate
CID 166048437
1-[4-[3-(4-naphthalen-2-ylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]naphthalene
CID 168844837
2-(4-naphthalen-1-ylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]phenyl]naphthalene
CID 169293477

Frequently Asked Questions

What is the IUPAC name of 3-(4-naphthalen-1-ylphenyl)naphthalen-1-ol;[3-(4-naphthalen-1-ylphenyl)naphthalen-1-yl] trifluoromethanesulfonate?
The IUPAC name of 3-(4-naphthalen-1-ylphenyl)naphthalen-1-ol;[3-(4-naphthalen-1-ylphenyl)naphthalen-1-yl] trifluoromethanesulfonate (CID 158449640) is 3-(4-naphthalen-1-ylphenyl)naphthalen-1-ol;[3-(4-naphthalen-1-ylphenyl)naphthalen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for 3-(4-naphthalen-1-ylphenyl)naphthalen-1-ol;[3-(4-naphthalen-1-ylphenyl)naphthalen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for 3-(4-naphthalen-1-ylphenyl)naphthalen-1-ol;[3-(4-naphthalen-1-ylphenyl)naphthalen-1-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(-c2ccc(-c3cccc4ccccc34)cc2)cc2ccccc12)C(F)(F)F.Oc1cc(-c2ccc(-c3cccc4ccccc34)cc2)cc2ccccc12.
What is the InChIKey of 3-(4-naphthalen-1-ylphenyl)naphthalen-1-ol;[3-(4-naphthalen-1-ylphenyl)naphthalen-1-yl] trifluoromethanesulfonate?
The InChIKey is HDUZZTMDEJNGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F3O3S.C26H18O/c28-27(29,30)34(31,32)33-26-17-22(16-21-7-2-4-10-25(21)26)18-12-14-20(15-13-18)24-11-5-8-19-6-1-3-9-23(19)24;27-26-17-22(16-21-7-2-4-10-25(21)26)18-12-14-20(15-13-18)24-11-5-8-19-6-1-3-9-23(19)24/h1-17H;1-17,27H.
What are the key properties of 3-(4-naphthalen-1-ylphenyl)naphthalen-1-ol;[3-(4-naphthalen-1-ylphenyl)naphthalen-1-yl] trifluoromethanesulfonate?
3-(4-naphthalen-1-ylphenyl)naphthalen-1-ol;[3-(4-naphthalen-1-ylphenyl)naphthalen-1-yl] trifluoromethanesulfonate has a molecular weight of 824.92 g/mol, XLogP of 14.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-naphthalen-1-ylphenyl)naphthalen-1-ol;[3-(4-naphthalen-1-ylphenyl)naphthalen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 158449640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).