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

C51H32F3N3O4S — CID 142521218

IUPAC[3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate
SMILESCc1ccc2c(n1)oc1c(-c3ccc(-c4ccccc4-c4cc(OS(=O)(=O)C(F)(F)F)cc(-c5ccccc5-c5ccc(-c6ccc7ccccc7n6)cc5)c4)cn3)cccc12
InChIInChI=1S/C51H32F3N3O4S/c1-31-17-24-44-43-14-8-15-45(49(43)60-50(44)56-31)48-26-23-35(30-55-48)40-11-4-6-13-42(40)37-27-36(28-38(29-37)61-62(58,59)51(52,53)54)41-12-5-3-10-39(41)32-18-20-34(21-19-32)47-25-22-33-9-2-7-16-46(33)57-47/h2-30H,1H3
InChIKeyINJSVPUGWVISMS-UHFFFAOYSA-N
MW839.90 g/mol
LogP13.46
Rot. Bonds8

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

[3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate (PubChem CID 142521218) has the molecular formula C51H32F3N3O4S and a molecular weight of 839.90 g/mol. Its IUPAC name is [3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate
PubChem CID142521218
Molecular FormulaC51H32F3N3O4S
Molecular Weight839.90 g/mol
Exact Mass839.21
IUPAC Name[3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate
SMILESCc1ccc2c(n1)oc1c(-c3ccc(-c4ccccc4-c4cc(OS(=O)(=O)C(F)(F)F)cc(-c5ccccc5-c5ccc(-c6ccc7ccccc7n6)cc5)c4)cn3)cccc12
InChIInChI=1S/C51H32F3N3O4S/c1-31-17-24-44-43-14-8-15-45(49(43)60-50(44)56-31)48-26-23-35(30-55-48)40-11-4-6-13-42(40)37-27-36(28-38(29-37)61-62(58,59)51(52,53)54)41-12-5-3-10-39(41)32-18-20-34(21-19-32)47-25-22-33-9-2-7-16-46(33)57-47/h2-30H,1H3
InChIKeyINJSVPUGWVISMS-UHFFFAOYSA-N
XLogP13.46
TPSA95.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.90
LogP ≤ 513.46
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'}

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

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Related Compounds

8-(4-(2-Fluorophenyl)pyridin-2-yl)-2-methylbenzofuro[2,3-b]pyridine
CID 90121485
8-(4-(2,4-Difluorophenyl)pyridin-2-yl)-2-methylbenzofuro[2,3-b]pyridine
CID 90121557
2-Methyl-8-[4-(3,4,5-trifluorophenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 90121576
8-[4-(3-Fluorophenyl)-2-pyridinyl]-2-methylbenzofuro[2,3-b]pyridine
CID 90121582
8-(4-(2,3-Difluorophenyl)pyridin-2-yl)-2-methylbenzofuro[2,3-b]pyridine
CID 90121594
8-(4-(3,4-Difluorophenyl)pyridin-2-yl)-2-methylbenzofuro[2,3-b]pyridine
CID 90121615
8-[4-(4-Fluorophenyl)-2-pyridinyl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 90138339
8-[4-(3-Fluorophenyl)-2-pyridinyl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 90138341
8-[4-(4-Fluorophenyl)-2-pyridinyl]-2-methylbenzofuro[2,3-b]pyridine
CID 90138351
8-[3-(2,4-Difluorophenyl)-2-pyridinyl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 90138355
8-[5-(3,4-Difluorophenyl)-2-pyridinyl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 90138356
8-[5-(2,4-Difluorophenyl)-2-pyridinyl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 90138357

Frequently Asked Questions

What is the IUPAC name of [3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate (CID 142521218) is [3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate is Cc1ccc2c(n1)oc1c(-c3ccc(-c4ccccc4-c4cc(OS(=O)(=O)C(F)(F)F)cc(-c5ccccc5-c5ccc(-c6ccc7ccccc7n6)cc5)c4)cn3)cccc12.
What is the InChIKey of [3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate?
The InChIKey is INJSVPUGWVISMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32F3N3O4S/c1-31-17-24-44-43-14-8-15-45(49(43)60-50(44)56-31)48-26-23-35(30-55-48)40-11-4-6-13-42(40)37-27-36(28-38(29-37)61-62(58,59)51(52,53)54)41-12-5-3-10-39(41)32-18-20-34(21-19-32)47-25-22-33-9-2-7-16-46(33)57-47/h2-30H,1H3.
What are the key properties of [3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate?
[3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate has a molecular weight of 839.90 g/mol, XLogP of 13.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 142521218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).