1-bromo-4-[2-(4-butylphenyl)ethynyl]benzene;1-bromo-4-iodobenzene;1-butyl-4-ethynylbenzene;1-butyl-4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]ethynyl]benzene;methane;palladium

C58H58Br2F3IPd — CID 157321041

IUPAC1-bromo-4-[2-(4-butylphenyl)ethynyl]benzene;1-bromo-4-iodobenzene;1-butyl-4-ethynylbenzene;1-butyl-4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]ethynyl]benzene;methane;palladium
SMILESBrc1ccc(I)cc1.C.C#Cc1ccc(CCCC)cc1.C=C(c1ccc(C#Cc2ccc(CCCC)cc2)cc1)C(F)(F)F.CCCCc1ccc(C#Cc2ccc(Br)cc2)cc1.[Pd]
InChIInChI=1S/C21H19F3.C18H17Br.C12H14.C6H4BrI.CH4.Pd/c1-3-4-5-17-6-8-18(9-7-17)10-11-19-12-14-20(15-13-19)16(2)21(22,23)24;1-2-3-4-15-5-7-16(8-6-15)9-10-17-11-13-18(19)14-12-17;1-3-5-6-12-9-7-11(4-2)8-10-12;7-5-1-3-6(8)4-2-5;;/h6-9,12-15H,2-5H2,1H3;5-8,11-14H,2-4H2,1H3;2,7-10H,3,5-6H2,1H3;1-4H;1H4;
InChIKeyBEDYEJNDOLRHEI-UHFFFAOYSA-N
MW1205.23 g/mol
LogP17.89
Rot. Bonds10

About 1-bromo-4-[2-(4-butylphenyl)ethynyl]benzene;1-bromo-4-iodobenzene;1-butyl-4-ethynylbenzene;1-butyl-4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]ethynyl]benzene;methane;palladium

1-bromo-4-[2-(4-butylphenyl)ethynyl]benzene;1-bromo-4-iodobenzene;1-butyl-4-ethynylbenzene;1-butyl-4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]ethynyl]benzene;methane;palladium (PubChem CID 157321041) has the molecular formula C58H58Br2F3IPd and a molecular weight of 1205.23 g/mol. Its IUPAC name is 1-bromo-4-[2-(4-butylphenyl)ethynyl]benzene;1-bromo-4-iodobenzene;1-butyl-4-ethynylbenzene;1-butyl-4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]ethynyl]benzene;methane;palladium.

Molecular Properties

Compound Name1-bromo-4-[2-(4-butylphenyl)ethynyl]benzene;1-bromo-4-iodobenzene;1-butyl-4-ethynylbenzene;1-butyl-4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]ethynyl]benzene;methane;palladium
PubChem CID157321041
Molecular FormulaC58H58Br2F3IPd
Molecular Weight1205.23 g/mol
Exact Mass1202.09
IUPAC Name1-bromo-4-[2-(4-butylphenyl)ethynyl]benzene;1-bromo-4-iodobenzene;1-butyl-4-ethynylbenzene;1-butyl-4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]ethynyl]benzene;methane;palladium
SMILESBrc1ccc(I)cc1.C.C#Cc1ccc(CCCC)cc1.C=C(c1ccc(C#Cc2ccc(CCCC)cc2)cc1)C(F)(F)F.CCCCc1ccc(C#Cc2ccc(Br)cc2)cc1.[Pd]
InChIInChI=1S/C21H19F3.C18H17Br.C12H14.C6H4BrI.CH4.Pd/c1-3-4-5-17-6-8-18(9-7-17)10-11-19-12-14-20(15-13-19)16(2)21(22,23)24;1-2-3-4-15-5-7-16(8-6-15)9-10-17-11-13-18(19)14-12-17;1-3-5-6-12-9-7-11(4-2)8-10-12;7-5-1-3-6(8)4-2-5;;/h6-9,12-15H,2-5H2,1H3;5-8,11-14H,2-4H2,1H3;2,7-10H,3,5-6H2,1H3;1-4H;1H4;
InChIKeyBEDYEJNDOLRHEI-UHFFFAOYSA-N
XLogP17.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001205.23
LogP ≤ 517.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-bromo-4-[2-(4-butylphenyl)ethynyl]benzene;1-bromo-4-iodobenzene;1-butyl-4-ethynylbenzene;1-butyl-4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]ethynyl]benzene;methane;palladium with MolForge

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Related Compounds

1-bromo-4-iodobenzene;1-bromo-4-[2-(4-methylphenyl)ethynyl]benzene;1-ethynyl-4-methylbenzene;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene;1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene
CID 158591615
1-ethynyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 86053598
1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene
CID 71382203
1-butyl-4-ethynylbenzene;ethane
CID 144704471
1-bromo-4-iodobenzene;1-bromo-4-(2-phenylethynyl)benzene;carbanide;ethynylbenzene
CID 159508777
1-bromo-4-[2-(4-ethynylphenyl)ethynyl]benzene
CID 59747509
1-ethynyl-4-hex-1-ynylbenzene
CID 19050497
1-butyl-4-but-1-ynylbenzene
CID 173385360
N-(4-butylphenyl)-2,2,2-trifluoro-N-(2,2,2-trifluoroacetyl)acetamide
CID 91741509
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-butyl-4-[3-(4-butylphenyl)buta-1,3-dien-2-yl]benzene
CID 122396068
2-bromo-7-[2-(4-butylphenyl)ethynyl]phenanthrene
CID 156761539

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[2-(4-butylphenyl)ethynyl]benzene;1-bromo-4-iodobenzene;1-butyl-4-ethynylbenzene;1-butyl-4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]ethynyl]benzene;methane;palladium?
The IUPAC name of 1-bromo-4-[2-(4-butylphenyl)ethynyl]benzene;1-bromo-4-iodobenzene;1-butyl-4-ethynylbenzene;1-butyl-4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]ethynyl]benzene;methane;palladium (CID 157321041) is 1-bromo-4-[2-(4-butylphenyl)ethynyl]benzene;1-bromo-4-iodobenzene;1-butyl-4-ethynylbenzene;1-butyl-4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]ethynyl]benzene;methane;palladium.
What is the SMILES notation for 1-bromo-4-[2-(4-butylphenyl)ethynyl]benzene;1-bromo-4-iodobenzene;1-butyl-4-ethynylbenzene;1-butyl-4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]ethynyl]benzene;methane;palladium?
The canonical SMILES for 1-bromo-4-[2-(4-butylphenyl)ethynyl]benzene;1-bromo-4-iodobenzene;1-butyl-4-ethynylbenzene;1-butyl-4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]ethynyl]benzene;methane;palladium is Brc1ccc(I)cc1.C.C#Cc1ccc(CCCC)cc1.C=C(c1ccc(C#Cc2ccc(CCCC)cc2)cc1)C(F)(F)F.CCCCc1ccc(C#Cc2ccc(Br)cc2)cc1.[Pd].
What is the InChIKey of 1-bromo-4-[2-(4-butylphenyl)ethynyl]benzene;1-bromo-4-iodobenzene;1-butyl-4-ethynylbenzene;1-butyl-4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]ethynyl]benzene;methane;palladium?
The InChIKey is BEDYEJNDOLRHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3.C18H17Br.C12H14.C6H4BrI.CH4.Pd/c1-3-4-5-17-6-8-18(9-7-17)10-11-19-12-14-20(15-13-19)16(2)21(22,23)24;1-2-3-4-15-5-7-16(8-6-15)9-10-17-11-13-18(19)14-12-17;1-3-5-6-12-9-7-11(4-2)8-10-12;7-5-1-3-6(8)4-2-5;;/h6-9,12-15H,2-5H2,1H3;5-8,11-14H,2-4H2,1H3;2,7-10H,3,5-6H2,1H3;1-4H;1H4;.
What are the key properties of 1-bromo-4-[2-(4-butylphenyl)ethynyl]benzene;1-bromo-4-iodobenzene;1-butyl-4-ethynylbenzene;1-butyl-4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]ethynyl]benzene;methane;palladium?
1-bromo-4-[2-(4-butylphenyl)ethynyl]benzene;1-bromo-4-iodobenzene;1-butyl-4-ethynylbenzene;1-butyl-4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]ethynyl]benzene;methane;palladium has a molecular weight of 1205.23 g/mol, XLogP of 17.89, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[2-(4-butylphenyl)ethynyl]benzene;1-bromo-4-iodobenzene;1-butyl-4-ethynylbenzene;1-butyl-4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]ethynyl]benzene;methane;palladium is sourced from PubChem (CID 157321041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).