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

C76H61BBr2F4IN3O4 — CID 157377501

IUPAC2-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
SMILESC#Cc1cccnc1.CC1(C)OB(c2ccc(CC(=O)c3c(F)cccc3F)cc2)OC1(C)C.Cc1ccc(C#Cc2cccnc2)cc1-c1ccc(CC(=O)c2c(F)cccc2F)cc1.Cc1ccc(C#Cc2cccnc2)cc1Br.Cc1ccc(I)cc1Br
InChIInChI=1S/C28H19F2NO.C20H21BF2O3.C14H10BrN.C7H6BrI.C7H5N/c1-19-7-8-20(9-10-22-4-3-15-31-18-22)16-24(19)23-13-11-21(12-14-23)17-27(32)28-25(29)5-2-6-26(28)30;1-19(2)20(3,4)26-21(25-19)14-10-8-13(9-11-14)12-17(24)18-15(22)6-5-7-16(18)23;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/h2-8,11-16,18H,17H2,1H3;5-11H,12H2,1-4H3;2-5,8-10H,1H3;2-4H,1H3;1,3-6H
InChIKeyBKMJGWWYMCAGRU-UHFFFAOYSA-N
MW1453.86 g/mol
LogP17.83
Rot. Bonds8

About 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

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 (PubChem CID 157377501) has the molecular formula C76H61BBr2F4IN3O4 and a molecular weight of 1453.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID157377501
Molecular FormulaC76H61BBr2F4IN3O4
Molecular Weight1453.86 g/mol
Exact Mass1451.21
IUPAC Name2-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
SMILESC#Cc1cccnc1.CC1(C)OB(c2ccc(CC(=O)c3c(F)cccc3F)cc2)OC1(C)C.Cc1ccc(C#Cc2cccnc2)cc1-c1ccc(CC(=O)c2c(F)cccc2F)cc1.Cc1ccc(C#Cc2cccnc2)cc1Br.Cc1ccc(I)cc1Br
InChIInChI=1S/C28H19F2NO.C20H21BF2O3.C14H10BrN.C7H6BrI.C7H5N/c1-19-7-8-20(9-10-22-4-3-15-31-18-22)16-24(19)23-13-11-21(12-14-23)17-27(32)28-25(29)5-2-6-26(28)30;1-19(2)20(3,4)26-21(25-19)14-10-8-13(9-11-14)12-17(24)18-15(22)6-5-7-16(18)23;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/h2-8,11-16,18H,17H2,1H3;5-11H,12H2,1-4H3;2-5,8-10H,1H3;2-4H,1H3;1,3-6H
InChIKeyBKMJGWWYMCAGRU-UHFFFAOYSA-N
XLogP17.83
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001453.86
LogP ≤ 517.83
H-Bond Donors ≤ 50
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;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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#Cc1cccnc1.CC1(C)OB(c2ccc(CC(=O)c3c(F)cccc3F)cc2)OC1(C)C.Cc1ccc(C#Cc2cccnc2)cc1-c1ccc(CC(=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;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?
The InChIKey is BKMJGWWYMCAGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F2NO.C20H21BF2O3.C14H10BrN.C7H6BrI.C7H5N/c1-19-7-8-20(9-10-22-4-3-15-31-18-22)16-24(19)23-13-11-21(12-14-23)17-27(32)28-25(29)5-2-6-26(28)30;1-19(2)20(3,4)26-21(25-19)14-10-8-13(9-11-14)12-17(24)18-15(22)6-5-7-16(18)23;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/h2-8,11-16,18H,17H2,1H3;5-11H,12H2,1-4H3;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;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?
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 has a molecular weight of 1453.86 g/mol, XLogP of 17.83, 8 rotatable bonds, 0 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;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 is sourced from PubChem (CID 157377501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).