[3-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)phenyl]-5-[2-[6-[3-ethenyl-2-(propan-2-ylideneamino)-1-benzofuran-7-yl]-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate

C50H38F3N3O4S — CID 142521194

IUPAC[3-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)phenyl]-5-[2-[6-[3-ethenyl-2-(propan-2-ylideneamino)-1-benzofuran-7-yl]-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate
SMILESC=Cc1c(N=C(C)C)oc2c(-c3ccc(-c4ccccc4-c4cc(OS(=O)(=O)C(F)(F)F)cc(-c5cc(C)c(C)cc5-c5ccc(-c6ccccn6)cc5)c4)cn3)cccc12
InChIInChI=1S/C50H38F3N3O4S/c1-6-39-42-14-11-15-43(48(42)59-49(39)56-30(2)3)47-22-21-35(29-55-47)40-12-7-8-13-41(40)36-26-37(28-38(27-36)60-61(57,58)50(51,52)53)45-25-32(5)31(4)24-44(45)33-17-19-34(20-18-33)46-16-9-10-23-54-46/h6-29H,1H2,2-5H3
InChIKeyKXBRTWYGZTWGRV-UHFFFAOYSA-N
MW833.93 g/mol
LogP13.83
Rot. Bonds10

About [3-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)phenyl]-5-[2-[6-[3-ethenyl-2-(propan-2-ylideneamino)-1-benzofuran-7-yl]-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate

[3-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)phenyl]-5-[2-[6-[3-ethenyl-2-(propan-2-ylideneamino)-1-benzofuran-7-yl]-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate (PubChem CID 142521194) has the molecular formula C50H38F3N3O4S and a molecular weight of 833.93 g/mol. Its IUPAC name is [3-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)phenyl]-5-[2-[6-[3-ethenyl-2-(propan-2-ylideneamino)-1-benzofuran-7-yl]-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)phenyl]-5-[2-[6-[3-ethenyl-2-(propan-2-ylideneamino)-1-benzofuran-7-yl]-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate
PubChem CID142521194
Molecular FormulaC50H38F3N3O4S
Molecular Weight833.93 g/mol
Exact Mass833.25
IUPAC Name[3-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)phenyl]-5-[2-[6-[3-ethenyl-2-(propan-2-ylideneamino)-1-benzofuran-7-yl]-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate
SMILESC=Cc1c(N=C(C)C)oc2c(-c3ccc(-c4ccccc4-c4cc(OS(=O)(=O)C(F)(F)F)cc(-c5cc(C)c(C)cc5-c5ccc(-c6ccccn6)cc5)c4)cn3)cccc12
InChIInChI=1S/C50H38F3N3O4S/c1-6-39-42-14-11-15-43(48(42)59-49(39)56-30(2)3)47-22-21-35(29-55-47)40-12-7-8-13-41(40)36-26-37(28-38(27-36)60-61(57,58)50(51,52)53)45-25-32(5)31(4)24-44(45)33-17-19-34(20-18-33)46-16-9-10-23-54-46/h6-29H,1H2,2-5H3
InChIKeyKXBRTWYGZTWGRV-UHFFFAOYSA-N
XLogP13.83
TPSA94.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.93
LogP ≤ 513.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [3-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)phenyl]-5-[2-[6-[3-ethenyl-2-(propan-2-ylideneamino)-1-benzofuran-7-yl]-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]dibenzofuran-3-carboxamide
CID 134142008
1-Cyclohexyl-4-[4-(5-fluoro-2-methyl-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9912208
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-3-phenylmethoxy-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-carboxamide
CID 58472770
Methyl 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]pyridine-4-carboxylate
CID 67186156
5-[4-(2-carbamoylphenyl)-3-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71020689
N-pyridin-3-yl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]-N-[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]phenyl]benzamide
CID 87301911
Methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylic acid
CID 87305542
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

Frequently Asked Questions

What is the IUPAC name of [3-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)phenyl]-5-[2-[6-[3-ethenyl-2-(propan-2-ylideneamino)-1-benzofuran-7-yl]-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)phenyl]-5-[2-[6-[3-ethenyl-2-(propan-2-ylideneamino)-1-benzofuran-7-yl]-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate (CID 142521194) is [3-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)phenyl]-5-[2-[6-[3-ethenyl-2-(propan-2-ylideneamino)-1-benzofuran-7-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-[3-ethenyl-2-(propan-2-ylideneamino)-1-benzofuran-7-yl]-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)phenyl]-5-[2-[6-[3-ethenyl-2-(propan-2-ylideneamino)-1-benzofuran-7-yl]-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate is C=Cc1c(N=C(C)C)oc2c(-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-[3-ethenyl-2-(propan-2-ylideneamino)-1-benzofuran-7-yl]-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate?
The InChIKey is KXBRTWYGZTWGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38F3N3O4S/c1-6-39-42-14-11-15-43(48(42)59-49(39)56-30(2)3)47-22-21-35(29-55-47)40-12-7-8-13-41(40)36-26-37(28-38(27-36)60-61(57,58)50(51,52)53)45-25-32(5)31(4)24-44(45)33-17-19-34(20-18-33)46-16-9-10-23-54-46/h6-29H,1H2,2-5H3.
What are the key properties of [3-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)phenyl]-5-[2-[6-[3-ethenyl-2-(propan-2-ylideneamino)-1-benzofuran-7-yl]-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate?
[3-[4,5-dimethyl-2-(4-pyridin-2-ylphenyl)phenyl]-5-[2-[6-[3-ethenyl-2-(propan-2-ylideneamino)-1-benzofuran-7-yl]-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate has a molecular weight of 833.93 g/mol, XLogP of 13.83, 10 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-[3-ethenyl-2-(propan-2-ylideneamino)-1-benzofuran-7-yl]-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 142521194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).