[3-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)phenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate

C49H34F3N3O4S — CID 154588821

IUPAC[3-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)phenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate
SMILESCc1ccc2c(n1)oc1c(-c3ccc(-c4ccccc4-c4cc(OS(=O)(=O)C(F)(F)F)cc(-c5cc(C)c(C)cc5-c5ccc(-c6ccccn6)cc5)c4)cn3)cccc12
InChIInChI=1S/C49H34F3N3O4S/c1-29-23-43(32-15-17-33(18-16-32)45-13-6-7-22-53-45)44(24-30(29)2)36-25-35(26-37(27-36)59-60(56,57)49(50,51)52)39-10-5-4-9-38(39)34-19-21-46(54-28-34)42-12-8-11-40-41-20-14-31(3)55-48(41)58-47(40)42/h4-28H,1-3H3
InChIKeyAMIASYJOUFHLMD-UHFFFAOYSA-N
MW817.89 g/mol
LogP12.93
Rot. Bonds8

About [3-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)phenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate

[3-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)phenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate (PubChem CID 154588821) has the molecular formula C49H34F3N3O4S and a molecular weight of 817.89 g/mol. Its IUPAC name is [3-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)phenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)phenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate
PubChem CID154588821
Molecular FormulaC49H34F3N3O4S
Molecular Weight817.89 g/mol
Exact Mass817.22
IUPAC Name[3-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)phenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate
SMILESCc1ccc2c(n1)oc1c(-c3ccc(-c4ccccc4-c4cc(OS(=O)(=O)C(F)(F)F)cc(-c5cc(C)c(C)cc5-c5ccc(-c6ccccn6)cc5)c4)cn3)cccc12
InChIInChI=1S/C49H34F3N3O4S/c1-29-23-43(32-15-17-33(18-16-32)45-13-6-7-22-53-45)44(24-30(29)2)36-25-35(26-37(27-36)59-60(56,57)49(50,51)52)39-10-5-4-9-38(39)34-19-21-46(54-28-34)42-12-8-11-40-41-20-14-31(3)55-48(41)58-47(40)42/h4-28H,1-3H3
InChIKeyAMIASYJOUFHLMD-UHFFFAOYSA-N
XLogP12.93
TPSA95.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.89
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [3-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)phenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)phenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate (CID 154588821) is [3-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)phenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)phenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)phenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate is Cc1ccc2c(n1)oc1c(-c3ccc(-c4ccccc4-c4cc(OS(=O)(=O)C(F)(F)F)cc(-c5cc(C)c(C)cc5-c5ccc(-c6ccccn6)cc5)c4)cn3)cccc12.
What is the InChIKey of [3-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)phenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate?
The InChIKey is AMIASYJOUFHLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34F3N3O4S/c1-29-23-43(32-15-17-33(18-16-32)45-13-6-7-22-53-45)44(24-30(29)2)36-25-35(26-37(27-36)59-60(56,57)49(50,51)52)39-10-5-4-9-38(39)34-19-21-46(54-28-34)42-12-8-11-40-41-20-14-31(3)55-48(41)58-47(40)42/h4-28H,1-3H3.
What are the key properties of [3-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)phenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate?
[3-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)phenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate has a molecular weight of 817.89 g/mol, XLogP of 12.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)phenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 154588821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).