[6-[3-(4-cyanophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate

C48H28F6N2O6S2 — CID 88994765

IUPAC[6-[3-(4-cyanophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESN#Cc1ccc(-c2cccc(-c3ccc4cc(OS(=O)(=O)C(F)(F)F)ccc4c3)c2)cc1.N#Cc1ccc(-c2cccc(-c3ccc4cc(OS(=O)(=O)C(F)(F)F)ccc4c3)c2)cc1
InChIInChI=1S/2C24H14F3NO3S/c2*25-24(26,27)32(29,30)31-23-11-10-21-13-20(8-9-22(21)14-23)19-3-1-2-18(12-19)17-6-4-16(15-28)5-7-17/h2*1-14H
InChIKeyOCZUCUDQAKOZIL-UHFFFAOYSA-N
MW906.88 g/mol
LogP12.55
Rot. Bonds8

About [6-[3-(4-cyanophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate

[6-[3-(4-cyanophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 88994765) has the molecular formula C48H28F6N2O6S2 and a molecular weight of 906.88 g/mol. Its IUPAC name is [6-[3-(4-cyanophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-[3-(4-cyanophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID88994765
Molecular FormulaC48H28F6N2O6S2
Molecular Weight906.88 g/mol
Exact Mass906.13
IUPAC Name[6-[3-(4-cyanophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESN#Cc1ccc(-c2cccc(-c3ccc4cc(OS(=O)(=O)C(F)(F)F)ccc4c3)c2)cc1.N#Cc1ccc(-c2cccc(-c3ccc4cc(OS(=O)(=O)C(F)(F)F)ccc4c3)c2)cc1
InChIInChI=1S/2C24H14F3NO3S/c2*25-24(26,27)32(29,30)31-23-11-10-21-13-20(8-9-22(21)14-23)19-3-1-2-18(12-19)17-6-4-16(15-28)5-7-17/h2*1-14H
InChIKeyOCZUCUDQAKOZIL-UHFFFAOYSA-N
XLogP12.55
TPSA134.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.88
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[3-(4-cyanophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-[3-(4-cyanophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate (CID 88994765) is [6-[3-(4-cyanophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[3-(4-cyanophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-[3-(4-cyanophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate is N#Cc1ccc(-c2cccc(-c3ccc4cc(OS(=O)(=O)C(F)(F)F)ccc4c3)c2)cc1.N#Cc1ccc(-c2cccc(-c3ccc4cc(OS(=O)(=O)C(F)(F)F)ccc4c3)c2)cc1.
What is the InChIKey of [6-[3-(4-cyanophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is OCZUCUDQAKOZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H14F3NO3S/c2*25-24(26,27)32(29,30)31-23-11-10-21-13-20(8-9-22(21)14-23)19-3-1-2-18(12-19)17-6-4-16(15-28)5-7-17/h2*1-14H.
What are the key properties of [6-[3-(4-cyanophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
[6-[3-(4-cyanophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 906.88 g/mol, XLogP of 12.55, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(4-cyanophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 88994765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).