dipotassium;1-bromo-3-methoxybenzene;hydride;methane;1-methoxy-3-phenylbenzene;oxido formate;phenylboronic acid

C28H32BBrK2O7 — CID 159439772

IUPACdipotassium;1-bromo-3-methoxybenzene;hydride;methane;1-methoxy-3-phenylbenzene;oxido formate;phenylboronic acid
SMILESC.COc1cccc(-c2ccccc2)c1.COc1cccc(Br)c1.O=CO[O-].OB(O)c1ccccc1.[H-].[K+].[K+]
InChIInChI=1S/C13H12O.C7H7BrO.C6H7BO2.CH2O3.CH4.2K.H/c1-14-13-9-5-8-12(10-13)11-6-3-2-4-7-11;1-9-7-4-2-3-6(8)5-7;8-7(9)6-4-2-1-3-5-6;2-1-4-3;;;;/h2-10H,1H3;2-5H,1H3;1-5,8-9H;1,3H;1H4;;;/q;;;;;2*+1;-1/p-1
InChIKeyRYXGPFFAONFJBD-UHFFFAOYSA-M
MW649.47 g/mol
LogP-1.62
Rot. Bonds5

About dipotassium;1-bromo-3-methoxybenzene;hydride;methane;1-methoxy-3-phenylbenzene;oxido formate;phenylboronic acid

dipotassium;1-bromo-3-methoxybenzene;hydride;methane;1-methoxy-3-phenylbenzene;oxido formate;phenylboronic acid (PubChem CID 159439772) has the molecular formula C28H32BBrK2O7 and a molecular weight of 649.47 g/mol. Its IUPAC name is dipotassium;1-bromo-3-methoxybenzene;hydride;methane;1-methoxy-3-phenylbenzene;oxido formate;phenylboronic acid.

Molecular Properties

Compound Namedipotassium;1-bromo-3-methoxybenzene;hydride;methane;1-methoxy-3-phenylbenzene;oxido formate;phenylboronic acid
PubChem CID159439772
Molecular FormulaC28H32BBrK2O7
Molecular Weight649.47 g/mol
Exact Mass648.07
IUPAC Namedipotassium;1-bromo-3-methoxybenzene;hydride;methane;1-methoxy-3-phenylbenzene;oxido formate;phenylboronic acid
SMILESC.COc1cccc(-c2ccccc2)c1.COc1cccc(Br)c1.O=CO[O-].OB(O)c1ccccc1.[H-].[K+].[K+]
InChIInChI=1S/C13H12O.C7H7BrO.C6H7BO2.CH2O3.CH4.2K.H/c1-14-13-9-5-8-12(10-13)11-6-3-2-4-7-11;1-9-7-4-2-3-6(8)5-7;8-7(9)6-4-2-1-3-5-6;2-1-4-3;;;;/h2-10H,1H3;2-5H,1H3;1-5,8-9H;1,3H;1H4;;;/q;;;;;2*+1;-1/p-1
InChIKeyRYXGPFFAONFJBD-UHFFFAOYSA-M
XLogP-1.62
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.47
LogP ≤ 5-1.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dipotassium;1-bromo-3-methoxybenzene;hydride;methane;1-methoxy-3-phenylbenzene;oxido formate;phenylboronic acid with MolForge

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Related Compounds

[3-(3-methoxyphenyl)phenyl]boronic acid
CID 23005394
1-bromo-3-(3-methoxyphenyl)benzene
CID 2757034
(3-methoxyphenyl)boronic acid
CID 2734370
dipotassium;1-bromo-4-(1,2,2-triphenylethenyl)benzene;hydride;oxido formate;palladium;[4-(1,2,2-triphenylethenyl)phenyl]boronic acid;1-(1,2,2-triphenylethenyl)-4-[4-(1,2,2-triphenylethenyl)phenyl]benzene;tetrakis(triphenylphosphane)
CID 160538880
(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethanol;(3-methoxyphenyl)boronic acid;(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethanol
CID 158587134
1-methoxy-3-[4-(4-methoxyphenyl)phenyl]benzene
CID 25138852
1-methoxy-4-[3-(3-methoxyphenyl)phenyl]benzene
CID 66934064
azane;1-methoxy-3-(3-methoxyphenyl)benzene
CID 174719266
1-methoxy-3-(3-methoxyphenyl)benzene;sulfane
CID 175169762
5-bromo-2-(3-methoxyphenoxy)benzaldehyde
CID 114061306
4-(3-methoxyphenyl)-N,N-diphenylaniline
CID 175141155
ethane;[3-(3-phenylphenyl)phenyl]boronic acid
CID 143904580

Frequently Asked Questions

What is the IUPAC name of dipotassium;1-bromo-3-methoxybenzene;hydride;methane;1-methoxy-3-phenylbenzene;oxido formate;phenylboronic acid?
The IUPAC name of dipotassium;1-bromo-3-methoxybenzene;hydride;methane;1-methoxy-3-phenylbenzene;oxido formate;phenylboronic acid (CID 159439772) is dipotassium;1-bromo-3-methoxybenzene;hydride;methane;1-methoxy-3-phenylbenzene;oxido formate;phenylboronic acid.
What is the SMILES notation for dipotassium;1-bromo-3-methoxybenzene;hydride;methane;1-methoxy-3-phenylbenzene;oxido formate;phenylboronic acid?
The canonical SMILES for dipotassium;1-bromo-3-methoxybenzene;hydride;methane;1-methoxy-3-phenylbenzene;oxido formate;phenylboronic acid is C.COc1cccc(-c2ccccc2)c1.COc1cccc(Br)c1.O=CO[O-].OB(O)c1ccccc1.[H-].[K+].[K+].
What is the InChIKey of dipotassium;1-bromo-3-methoxybenzene;hydride;methane;1-methoxy-3-phenylbenzene;oxido formate;phenylboronic acid?
The InChIKey is RYXGPFFAONFJBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12O.C7H7BrO.C6H7BO2.CH2O3.CH4.2K.H/c1-14-13-9-5-8-12(10-13)11-6-3-2-4-7-11;1-9-7-4-2-3-6(8)5-7;8-7(9)6-4-2-1-3-5-6;2-1-4-3;;;;/h2-10H,1H3;2-5H,1H3;1-5,8-9H;1,3H;1H4;;;/q;;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;1-bromo-3-methoxybenzene;hydride;methane;1-methoxy-3-phenylbenzene;oxido formate;phenylboronic acid?
dipotassium;1-bromo-3-methoxybenzene;hydride;methane;1-methoxy-3-phenylbenzene;oxido formate;phenylboronic acid has a molecular weight of 649.47 g/mol, XLogP of -1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;1-bromo-3-methoxybenzene;hydride;methane;1-methoxy-3-phenylbenzene;oxido formate;phenylboronic acid is sourced from PubChem (CID 159439772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).