bis(1,1'-biphenyl);ethane;iodobenzene;methane;methanol;methyl acetate;phenylboronic acid

C67H94BI3O10 — CID 158699247

IUPACbis(1,1'-biphenyl);ethane;iodobenzene;methane;methanol;methyl acetate;phenylboronic acid
SMILESC.C.CC.CC.CC.CO.CO.COC(C)=O.COC(C)=O.COC(C)=O.Ic1ccccc1.Ic1ccccc1.Ic1ccccc1.OB(O)c1ccccc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/2C12H10.C6H7BO2.3C6H5I.3C3H6O2.3C2H6.2CH4O.2CH4/c2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;8-7(9)6-4-2-1-3-5-6;3*7-6-4-2-1-3-5-6;3*1-3(4)5-2;5*1-2;;/h2*1-10H;1-5,8-9H;3*1-5H;3*1-2H3;3*1-2H3;2*2H,1H3;2*1H4
InChIKeyIHICWCYLBMPDBC-UHFFFAOYSA-N
MW1451.00 g/mol
LogP17.05
Rot. Bonds3

About bis(1,1'-biphenyl);ethane;iodobenzene;methane;methanol;methyl acetate;phenylboronic acid

bis(1,1'-biphenyl);ethane;iodobenzene;methane;methanol;methyl acetate;phenylboronic acid (PubChem CID 158699247) has the molecular formula C67H94BI3O10 and a molecular weight of 1451.00 g/mol. Its IUPAC name is bis(1,1'-biphenyl);ethane;iodobenzene;methane;methanol;methyl acetate;phenylboronic acid.

Molecular Properties

Compound Namebis(1,1'-biphenyl);ethane;iodobenzene;methane;methanol;methyl acetate;phenylboronic acid
PubChem CID158699247
Molecular FormulaC67H94BI3O10
Molecular Weight1451.00 g/mol
Exact Mass1450.41
IUPAC Namebis(1,1'-biphenyl);ethane;iodobenzene;methane;methanol;methyl acetate;phenylboronic acid
SMILESC.C.CC.CC.CC.CO.CO.COC(C)=O.COC(C)=O.COC(C)=O.Ic1ccccc1.Ic1ccccc1.Ic1ccccc1.OB(O)c1ccccc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/2C12H10.C6H7BO2.3C6H5I.3C3H6O2.3C2H6.2CH4O.2CH4/c2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;8-7(9)6-4-2-1-3-5-6;3*7-6-4-2-1-3-5-6;3*1-3(4)5-2;5*1-2;;/h2*1-10H;1-5,8-9H;3*1-5H;3*1-2H3;3*1-2H3;2*2H,1H3;2*1H4
InChIKeyIHICWCYLBMPDBC-UHFFFAOYSA-N
XLogP17.05
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001451.00
LogP ≤ 517.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

phenylboronic acid;propan-2-one
CID 175374589
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CID 54560949
iodobenzene;propan-2-one
CID 159413459
1-(4-methylphenyl)ethanone;phenylboronic acid;1-(4-phenylphenyl)ethanone
CID 165094537
[acetyloxy(phenyl)-λ3-iodanyl] acetate;ethane;iodobenzene
CID 159602441
acetic acid;1,1'-biphenyl;ethane
CID 91464981
acetaldehyde;ethane;phenylboronic acid
CID 90955598
benzene;ethane;methyl acetate;phenol
CID 162170522
ethane;[3-(3-phenylphenyl)phenyl]boronic acid
CID 143904580
diphenylborinic acid;ethane;phenylboronic acid
CID 158022029
benzylbenzene;ethane;methane;methoxymethane;methyl acetate
CID 158415812
ethane;iodobenzene;methane;molecular hydrogen
CID 161119948

Frequently Asked Questions

What is the IUPAC name of bis(1,1'-biphenyl);ethane;iodobenzene;methane;methanol;methyl acetate;phenylboronic acid?
The IUPAC name of bis(1,1'-biphenyl);ethane;iodobenzene;methane;methanol;methyl acetate;phenylboronic acid (CID 158699247) is bis(1,1'-biphenyl);ethane;iodobenzene;methane;methanol;methyl acetate;phenylboronic acid.
What is the SMILES notation for bis(1,1'-biphenyl);ethane;iodobenzene;methane;methanol;methyl acetate;phenylboronic acid?
The canonical SMILES for bis(1,1'-biphenyl);ethane;iodobenzene;methane;methanol;methyl acetate;phenylboronic acid is C.C.CC.CC.CC.CO.CO.COC(C)=O.COC(C)=O.COC(C)=O.Ic1ccccc1.Ic1ccccc1.Ic1ccccc1.OB(O)c1ccccc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of bis(1,1'-biphenyl);ethane;iodobenzene;methane;methanol;methyl acetate;phenylboronic acid?
The InChIKey is IHICWCYLBMPDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H10.C6H7BO2.3C6H5I.3C3H6O2.3C2H6.2CH4O.2CH4/c2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;8-7(9)6-4-2-1-3-5-6;3*7-6-4-2-1-3-5-6;3*1-3(4)5-2;5*1-2;;/h2*1-10H;1-5,8-9H;3*1-5H;3*1-2H3;3*1-2H3;2*2H,1H3;2*1H4.
What are the key properties of bis(1,1'-biphenyl);ethane;iodobenzene;methane;methanol;methyl acetate;phenylboronic acid?
bis(1,1'-biphenyl);ethane;iodobenzene;methane;methanol;methyl acetate;phenylboronic acid has a molecular weight of 1451.00 g/mol, XLogP of 17.05, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1'-biphenyl);ethane;iodobenzene;methane;methanol;methyl acetate;phenylboronic acid is sourced from PubChem (CID 158699247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).