1-bromo-2-methyl-4-propylbenzene;1,2-difluoro-4-[3-fluoro-4-[2-(2-methyl-4-propylphenyl)ethynyl]phenyl]benzene;2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl-tri(propan-2-yl)silane

C57H59BrF6Si — CID 160899368

IUPAC1-bromo-2-methyl-4-propylbenzene;1,2-difluoro-4-[3-fluoro-4-[2-(2-methyl-4-propylphenyl)ethynyl]phenyl]benzene;2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1ccc(-c2ccc(F)c(F)c2)cc1F)(C(C)C)C(C)C.CCCc1ccc(Br)c(C)c1.CCCc1ccc(C#Cc2ccc(-c3ccc(F)c(F)c3)cc2F)c(C)c1
InChIInChI=1S/C24H19F3.C23H27F3Si.C10H13Br/c1-3-4-17-5-6-18(16(2)13-17)7-8-19-9-10-20(14-23(19)26)21-11-12-22(25)24(27)15-21;1-15(2)27(16(3)4,17(5)6)12-11-18-7-8-19(13-22(18)25)20-9-10-21(24)23(26)14-20;1-3-4-9-5-6-10(11)8(2)7-9/h5-6,9-15H,3-4H2,1-2H3;7-10,13-17H,1-6H3;5-7H,3-4H2,1-2H3
InChIKeySPHHLFJZFFDBFS-UHFFFAOYSA-N
MW966.08 g/mol
LogP17.48
Rot. Bonds9

About 1-bromo-2-methyl-4-propylbenzene;1,2-difluoro-4-[3-fluoro-4-[2-(2-methyl-4-propylphenyl)ethynyl]phenyl]benzene;2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl-tri(propan-2-yl)silane

1-bromo-2-methyl-4-propylbenzene;1,2-difluoro-4-[3-fluoro-4-[2-(2-methyl-4-propylphenyl)ethynyl]phenyl]benzene;2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl-tri(propan-2-yl)silane (PubChem CID 160899368) has the molecular formula C57H59BrF6Si and a molecular weight of 966.08 g/mol. Its IUPAC name is 1-bromo-2-methyl-4-propylbenzene;1,2-difluoro-4-[3-fluoro-4-[2-(2-methyl-4-propylphenyl)ethynyl]phenyl]benzene;2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name1-bromo-2-methyl-4-propylbenzene;1,2-difluoro-4-[3-fluoro-4-[2-(2-methyl-4-propylphenyl)ethynyl]phenyl]benzene;2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl-tri(propan-2-yl)silane
PubChem CID160899368
Molecular FormulaC57H59BrF6Si
Molecular Weight966.08 g/mol
Exact Mass964.35
IUPAC Name1-bromo-2-methyl-4-propylbenzene;1,2-difluoro-4-[3-fluoro-4-[2-(2-methyl-4-propylphenyl)ethynyl]phenyl]benzene;2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1ccc(-c2ccc(F)c(F)c2)cc1F)(C(C)C)C(C)C.CCCc1ccc(Br)c(C)c1.CCCc1ccc(C#Cc2ccc(-c3ccc(F)c(F)c3)cc2F)c(C)c1
InChIInChI=1S/C24H19F3.C23H27F3Si.C10H13Br/c1-3-4-17-5-6-18(16(2)13-17)7-8-19-9-10-20(14-23(19)26)21-11-12-22(25)24(27)15-21;1-15(2)27(16(3)4,17(5)6)12-11-18-7-8-19(13-22(18)25)20-9-10-21(24)23(26)14-20;1-3-4-9-5-6-10(11)8(2)7-9/h5-6,9-15H,3-4H2,1-2H3;7-10,13-17H,1-6H3;5-7H,3-4H2,1-2H3
InChIKeySPHHLFJZFFDBFS-UHFFFAOYSA-N
XLogP17.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.08
LogP ≤ 517.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-butyl-2-methylphenyl)ethynyl]-4-(3,4-difluorophenyl)-2-fluorobenzene;ethane
CID 142320887
2-(2-bromo-4-hexylphenyl)ethynyl-tri(propan-2-yl)silane
CID 141465745
1,2-difluoro-4-[2-fluoro-4-[2-(2-methyl-4-pentylphenyl)ethynyl]phenyl]benzene
CID 134415370
2-fluoro-1-[2-[4-(4-methylphenyl)phenyl]ethynyl]-4-propylbenzene
CID 163541849
1-bromo-2-fluoro-4-(4-propylphenyl)benzene
CID 19917644
2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-1-fluoro-3-methyl-5-(4-propylphenyl)benzene
CID 134371219
2-(5-bromo-2-fluorophenyl)ethynyl-tri(propan-2-yl)silane
CID 176789274
2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methylthiophene
CID 142413524
2,3-difluoro-6-[2-(2-fluoro-4-propylphenyl)ethynyl]naphthalene
CID 139846949
2-fluoro-4-(4-propylphenyl)benzonitrile
CID 15085130
1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]naphthalene
CID 139846928
1,2-difluoro-4-propylbenzene;methane
CID 160697343

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methyl-4-propylbenzene;1,2-difluoro-4-[3-fluoro-4-[2-(2-methyl-4-propylphenyl)ethynyl]phenyl]benzene;2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl-tri(propan-2-yl)silane?
The IUPAC name of 1-bromo-2-methyl-4-propylbenzene;1,2-difluoro-4-[3-fluoro-4-[2-(2-methyl-4-propylphenyl)ethynyl]phenyl]benzene;2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl-tri(propan-2-yl)silane (CID 160899368) is 1-bromo-2-methyl-4-propylbenzene;1,2-difluoro-4-[3-fluoro-4-[2-(2-methyl-4-propylphenyl)ethynyl]phenyl]benzene;2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 1-bromo-2-methyl-4-propylbenzene;1,2-difluoro-4-[3-fluoro-4-[2-(2-methyl-4-propylphenyl)ethynyl]phenyl]benzene;2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 1-bromo-2-methyl-4-propylbenzene;1,2-difluoro-4-[3-fluoro-4-[2-(2-methyl-4-propylphenyl)ethynyl]phenyl]benzene;2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl-tri(propan-2-yl)silane is CC(C)[Si](C#Cc1ccc(-c2ccc(F)c(F)c2)cc1F)(C(C)C)C(C)C.CCCc1ccc(Br)c(C)c1.CCCc1ccc(C#Cc2ccc(-c3ccc(F)c(F)c3)cc2F)c(C)c1.
What is the InChIKey of 1-bromo-2-methyl-4-propylbenzene;1,2-difluoro-4-[3-fluoro-4-[2-(2-methyl-4-propylphenyl)ethynyl]phenyl]benzene;2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl-tri(propan-2-yl)silane?
The InChIKey is SPHHLFJZFFDBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3.C23H27F3Si.C10H13Br/c1-3-4-17-5-6-18(16(2)13-17)7-8-19-9-10-20(14-23(19)26)21-11-12-22(25)24(27)15-21;1-15(2)27(16(3)4,17(5)6)12-11-18-7-8-19(13-22(18)25)20-9-10-21(24)23(26)14-20;1-3-4-9-5-6-10(11)8(2)7-9/h5-6,9-15H,3-4H2,1-2H3;7-10,13-17H,1-6H3;5-7H,3-4H2,1-2H3.
What are the key properties of 1-bromo-2-methyl-4-propylbenzene;1,2-difluoro-4-[3-fluoro-4-[2-(2-methyl-4-propylphenyl)ethynyl]phenyl]benzene;2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl-tri(propan-2-yl)silane?
1-bromo-2-methyl-4-propylbenzene;1,2-difluoro-4-[3-fluoro-4-[2-(2-methyl-4-propylphenyl)ethynyl]phenyl]benzene;2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 966.08 g/mol, XLogP of 17.48, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methyl-4-propylbenzene;1,2-difluoro-4-[3-fluoro-4-[2-(2-methyl-4-propylphenyl)ethynyl]phenyl]benzene;2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 160899368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).