2-bromo-4-iodo-1-methylbenzene;3-[2-(3-bromo-4-methylphenyl)ethynyl]pyridine;2,6-difluoro-N-[4-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]phenyl]benzamide;2,6-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;3-ethynylpyridine

C74H59BBr2F4IN5O4 — CID 159373981

IUPAC2-bromo-4-iodo-1-methylbenzene;3-[2-(3-bromo-4-methylphenyl)ethynyl]pyridine;2,6-difluoro-N-[4-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]phenyl]benzamide;2,6-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;3-ethynylpyridine
SMILESC#Cc1cccnc1.CC1(C)OB(c2ccc(NC(=O)c3c(F)cccc3F)cc2)OC1(C)C.Cc1ccc(C#Cc2cccnc2)cc1-c1ccc(NC(=O)c2c(F)cccc2F)cc1.Cc1ccc(C#Cc2cccnc2)cc1Br.Cc1ccc(I)cc1Br
InChIInChI=1S/C27H18F2N2O.C19H20BF2NO3.C14H10BrN.C7H6BrI.C7H5N/c1-18-7-8-19(9-10-20-4-3-15-30-17-20)16-23(18)21-11-13-22(14-12-21)31-27(32)26-24(28)5-2-6-25(26)29;1-18(2)19(3,4)26-20(25-18)12-8-10-13(11-9-12)23-17(24)16-14(21)6-5-7-15(16)22;1-11-4-5-12(9-14(11)15)6-7-13-3-2-8-16-10-13;1-5-2-3-6(9)4-7(5)8;1-2-7-4-3-5-8-6-7/h2-8,11-17H,1H3,(H,31,32);5-11H,1-4H3,(H,23,24);2-5,8-10H,1H3;2-4H,1H3;1,3-6H
InChIKeyLKBUIQGEVCAMCO-UHFFFAOYSA-N
MW1455.83 g/mol
LogP17.48
Rot. Bonds6

About 2-bromo-4-iodo-1-methylbenzene;3-[2-(3-bromo-4-methylphenyl)ethynyl]pyridine;2,6-difluoro-N-[4-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]phenyl]benzamide;2,6-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;3-ethynylpyridine

2-bromo-4-iodo-1-methylbenzene;3-[2-(3-bromo-4-methylphenyl)ethynyl]pyridine;2,6-difluoro-N-[4-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]phenyl]benzamide;2,6-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;3-ethynylpyridine (PubChem CID 159373981) has the molecular formula C74H59BBr2F4IN5O4 and a molecular weight of 1455.83 g/mol. Its IUPAC name is 2-bromo-4-iodo-1-methylbenzene;3-[2-(3-bromo-4-methylphenyl)ethynyl]pyridine;2,6-difluoro-N-[4-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]phenyl]benzamide;2,6-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;3-ethynylpyridine.

Molecular Properties

Compound Name2-bromo-4-iodo-1-methylbenzene;3-[2-(3-bromo-4-methylphenyl)ethynyl]pyridine;2,6-difluoro-N-[4-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]phenyl]benzamide;2,6-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;3-ethynylpyridine
PubChem CID159373981
Molecular FormulaC74H59BBr2F4IN5O4
Molecular Weight1455.83 g/mol
Exact Mass1453.20
IUPAC Name2-bromo-4-iodo-1-methylbenzene;3-[2-(3-bromo-4-methylphenyl)ethynyl]pyridine;2,6-difluoro-N-[4-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]phenyl]benzamide;2,6-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;3-ethynylpyridine
SMILESC#Cc1cccnc1.CC1(C)OB(c2ccc(NC(=O)c3c(F)cccc3F)cc2)OC1(C)C.Cc1ccc(C#Cc2cccnc2)cc1-c1ccc(NC(=O)c2c(F)cccc2F)cc1.Cc1ccc(C#Cc2cccnc2)cc1Br.Cc1ccc(I)cc1Br
InChIInChI=1S/C27H18F2N2O.C19H20BF2NO3.C14H10BrN.C7H6BrI.C7H5N/c1-18-7-8-19(9-10-20-4-3-15-30-17-20)16-23(18)21-11-13-22(14-12-21)31-27(32)26-24(28)5-2-6-25(26)29;1-18(2)19(3,4)26-20(25-18)12-8-10-13(11-9-12)23-17(24)16-14(21)6-5-7-15(16)22;1-11-4-5-12(9-14(11)15)6-7-13-3-2-8-16-10-13;1-5-2-3-6(9)4-7(5)8;1-2-7-4-3-5-8-6-7/h2-8,11-17H,1H3,(H,31,32);5-11H,1-4H3,(H,23,24);2-5,8-10H,1H3;2-4H,1H3;1,3-6H
InChIKeyLKBUIQGEVCAMCO-UHFFFAOYSA-N
XLogP17.48
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001455.83
LogP ≤ 517.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-bromo-4-iodo-1-methylbenzene;3-[2-(3-bromo-4-methylphenyl)ethynyl]pyridine;2,6-difluoro-N-[4-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]phenyl]benzamide;2,6-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;3-ethynylpyridine with MolForge

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Related Compounds

5-bromo-6-methylpyridin-3-amine;N-(5-bromo-6-methyl-3-pyridinyl)-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 161421992
2-Bromo-4-iodo-1-methylbenzene;3-[2-(3-bromo-4-methylphenyl)ethynyl]pyridine;1-(2,6-difluorophenyl)-2-[4-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]phenyl]ethanone;1-(2,6-difluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone;3-ethynylpyridine
CID 157377501
5-bromo-2-fluoro-N-(3-methyl-4-propan-2-ylphenyl)benzamide;4-ethynylisoquinoline;2-fluoro-5-(2-isoquinolin-4-ylethyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;2-fluoro-5-(2-isoquinolin-4-ylethynyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;methane
CID 158274842
5-bromo-2-fluoro-N-(3-methyl-4-propan-2-ylphenyl)benzamide;4-ethynylisoquinoline;2-fluoro-5-(2-isoquinolin-4-ylethyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;2-fluoro-5-(2-isoquinolin-4-ylethynyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;tritide
CID 158588500
2-[5-(5-Amino-2-methylphenyl)pyrazin-2-yl]-1-(2,6-difluorophenyl)ethanone;2-(5-bromopyrazin-2-yl)-1-(2,6-difluorophenyl)ethanone;1-(2,6-difluorophenyl)-2-[5-(5-iodo-2-methylphenyl)pyrazin-2-yl]ethanone;1-(2,6-difluorophenyl)-2-[5-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]pyrazin-2-yl]ethanone;3-ethynylpyridine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 159451302

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-iodo-1-methylbenzene;3-[2-(3-bromo-4-methylphenyl)ethynyl]pyridine;2,6-difluoro-N-[4-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]phenyl]benzamide;2,6-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;3-ethynylpyridine?
The IUPAC name of 2-bromo-4-iodo-1-methylbenzene;3-[2-(3-bromo-4-methylphenyl)ethynyl]pyridine;2,6-difluoro-N-[4-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]phenyl]benzamide;2,6-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;3-ethynylpyridine (CID 159373981) is 2-bromo-4-iodo-1-methylbenzene;3-[2-(3-bromo-4-methylphenyl)ethynyl]pyridine;2,6-difluoro-N-[4-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]phenyl]benzamide;2,6-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;3-ethynylpyridine.
What is the SMILES notation for 2-bromo-4-iodo-1-methylbenzene;3-[2-(3-bromo-4-methylphenyl)ethynyl]pyridine;2,6-difluoro-N-[4-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]phenyl]benzamide;2,6-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;3-ethynylpyridine?
The canonical SMILES for 2-bromo-4-iodo-1-methylbenzene;3-[2-(3-bromo-4-methylphenyl)ethynyl]pyridine;2,6-difluoro-N-[4-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]phenyl]benzamide;2,6-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;3-ethynylpyridine is C#Cc1cccnc1.CC1(C)OB(c2ccc(NC(=O)c3c(F)cccc3F)cc2)OC1(C)C.Cc1ccc(C#Cc2cccnc2)cc1-c1ccc(NC(=O)c2c(F)cccc2F)cc1.Cc1ccc(C#Cc2cccnc2)cc1Br.Cc1ccc(I)cc1Br.
What is the InChIKey of 2-bromo-4-iodo-1-methylbenzene;3-[2-(3-bromo-4-methylphenyl)ethynyl]pyridine;2,6-difluoro-N-[4-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]phenyl]benzamide;2,6-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;3-ethynylpyridine?
The InChIKey is LKBUIQGEVCAMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F2N2O.C19H20BF2NO3.C14H10BrN.C7H6BrI.C7H5N/c1-18-7-8-19(9-10-20-4-3-15-30-17-20)16-23(18)21-11-13-22(14-12-21)31-27(32)26-24(28)5-2-6-25(26)29;1-18(2)19(3,4)26-20(25-18)12-8-10-13(11-9-12)23-17(24)16-14(21)6-5-7-15(16)22;1-11-4-5-12(9-14(11)15)6-7-13-3-2-8-16-10-13;1-5-2-3-6(9)4-7(5)8;1-2-7-4-3-5-8-6-7/h2-8,11-17H,1H3,(H,31,32);5-11H,1-4H3,(H,23,24);2-5,8-10H,1H3;2-4H,1H3;1,3-6H.
What are the key properties of 2-bromo-4-iodo-1-methylbenzene;3-[2-(3-bromo-4-methylphenyl)ethynyl]pyridine;2,6-difluoro-N-[4-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]phenyl]benzamide;2,6-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;3-ethynylpyridine?
2-bromo-4-iodo-1-methylbenzene;3-[2-(3-bromo-4-methylphenyl)ethynyl]pyridine;2,6-difluoro-N-[4-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]phenyl]benzamide;2,6-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;3-ethynylpyridine has a molecular weight of 1455.83 g/mol, XLogP of 17.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-iodo-1-methylbenzene;3-[2-(3-bromo-4-methylphenyl)ethynyl]pyridine;2,6-difluoro-N-[4-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]phenyl]benzamide;2,6-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;3-ethynylpyridine is sourced from PubChem (CID 159373981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).