[3-[2-(4-dibenzofuran-3-yl-6-phenyl-3-pyridinyl)phenyl]-5-methylphenyl] trifluoromethanesulfonate

C37H24F3NO4S — CID 164999945

IUPAC[3-[2-(4-dibenzofuran-3-yl-6-phenyl-3-pyridinyl)phenyl]-5-methylphenyl] trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)cc(-c2ccccc2-c2cnc(-c3ccccc3)cc2-c2ccc3c(c2)oc2ccccc23)c1
InChIInChI=1S/C37H24F3NO4S/c1-23-17-26(19-27(18-23)45-46(42,43)37(38,39)40)28-11-5-6-12-29(28)33-22-41-34(24-9-3-2-4-10-24)21-32(33)25-15-16-31-30-13-7-8-14-35(30)44-36(31)20-25/h2-22H,1H3
InChIKeyICLHHRNZLASEJK-UHFFFAOYSA-N
MW635.66 g/mol
LogP10.19
Rot. Bonds6

About [3-[2-(4-dibenzofuran-3-yl-6-phenyl-3-pyridinyl)phenyl]-5-methylphenyl] trifluoromethanesulfonate

[3-[2-(4-dibenzofuran-3-yl-6-phenyl-3-pyridinyl)phenyl]-5-methylphenyl] trifluoromethanesulfonate (PubChem CID 164999945) has the molecular formula C37H24F3NO4S and a molecular weight of 635.66 g/mol. Its IUPAC name is [3-[2-(4-dibenzofuran-3-yl-6-phenyl-3-pyridinyl)phenyl]-5-methylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[2-(4-dibenzofuran-3-yl-6-phenyl-3-pyridinyl)phenyl]-5-methylphenyl] trifluoromethanesulfonate
PubChem CID164999945
Molecular FormulaC37H24F3NO4S
Molecular Weight635.66 g/mol
Exact Mass635.14
IUPAC Name[3-[2-(4-dibenzofuran-3-yl-6-phenyl-3-pyridinyl)phenyl]-5-methylphenyl] trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)cc(-c2ccccc2-c2cnc(-c3ccccc3)cc2-c2ccc3c(c2)oc2ccccc23)c1
InChIInChI=1S/C37H24F3NO4S/c1-23-17-26(19-27(18-23)45-46(42,43)37(38,39)40)28-11-5-6-12-29(28)33-22-41-34(24-9-3-2-4-10-24)21-32(33)25-15-16-31-30-13-7-8-14-35(30)44-36(31)20-25/h2-22H,1H3
InChIKeyICLHHRNZLASEJK-UHFFFAOYSA-N
XLogP10.19
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.66
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

5,11-Dimethyl[1]benzofuro[3,2-g]isoquinoline
CID 272112
US20240158379, Example 31
CID 135163579
1-Dibenzofuran-4-ylisoquinoline
CID 459769
2-(Dibenzo[b,d]furan-4-yl)pyridine
CID 59500175
1-Cyclohexyl-4-[5-(5-fluoro-2-methyl-1-benzofuran-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9912783
1-cyclohexyl-4-[4-(5-fluoro-2-methyl-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one
CID 12044148
2-[(E)-2-[4-(5-fluoro-7-iodo-1-benzofuran-2-yl)-3-iodophenyl]ethenyl]pyridine
CID 21496009
2-(2-Phenyl-1-benzofuran-5-yl)-5-(trifluoromethyl)pyridine
CID 22508332
2-[4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-[2-(trifluoromethyl)phenyl]butan-2-yl]pyridine
CID 22961052
2-[2-[4-(5-Fluoro-7-iodo-1-benzofuran-2-yl)-3-iodophenyl]ethenyl]pyridine
CID 53893692
1-[4-[2-[5-(6-Methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one
CID 58263723
1-[4-[2-[5-(6-Methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-4-methylpent-3-en-2-one
CID 58263800

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-dibenzofuran-3-yl-6-phenyl-3-pyridinyl)phenyl]-5-methylphenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[2-(4-dibenzofuran-3-yl-6-phenyl-3-pyridinyl)phenyl]-5-methylphenyl] trifluoromethanesulfonate (CID 164999945) is [3-[2-(4-dibenzofuran-3-yl-6-phenyl-3-pyridinyl)phenyl]-5-methylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[2-(4-dibenzofuran-3-yl-6-phenyl-3-pyridinyl)phenyl]-5-methylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[2-(4-dibenzofuran-3-yl-6-phenyl-3-pyridinyl)phenyl]-5-methylphenyl] trifluoromethanesulfonate is Cc1cc(OS(=O)(=O)C(F)(F)F)cc(-c2ccccc2-c2cnc(-c3ccccc3)cc2-c2ccc3c(c2)oc2ccccc23)c1.
What is the InChIKey of [3-[2-(4-dibenzofuran-3-yl-6-phenyl-3-pyridinyl)phenyl]-5-methylphenyl] trifluoromethanesulfonate?
The InChIKey is ICLHHRNZLASEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24F3NO4S/c1-23-17-26(19-27(18-23)45-46(42,43)37(38,39)40)28-11-5-6-12-29(28)33-22-41-34(24-9-3-2-4-10-24)21-32(33)25-15-16-31-30-13-7-8-14-35(30)44-36(31)20-25/h2-22H,1H3.
What are the key properties of [3-[2-(4-dibenzofuran-3-yl-6-phenyl-3-pyridinyl)phenyl]-5-methylphenyl] trifluoromethanesulfonate?
[3-[2-(4-dibenzofuran-3-yl-6-phenyl-3-pyridinyl)phenyl]-5-methylphenyl] trifluoromethanesulfonate has a molecular weight of 635.66 g/mol, XLogP of 10.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-dibenzofuran-3-yl-6-phenyl-3-pyridinyl)phenyl]-5-methylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 164999945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).