1,5-dibromo-2,4-difluorobenzene;1,5-difluoro-2,4-bis[2-methoxy-3-(3-phenylphenyl)phenyl]benzene;methane;[2-methoxy-3-(3-phenylphenyl)phenyl]boronic acid

C71H59BBr2F4O5 — CID 158649476

IUPAC1,5-dibromo-2,4-difluorobenzene;1,5-difluoro-2,4-bis[2-methoxy-3-(3-phenylphenyl)phenyl]benzene;methane;[2-methoxy-3-(3-phenylphenyl)phenyl]boronic acid
SMILESC.C.COc1c(-c2cccc(-c3ccccc3)c2)cccc1-c1cc(-c2cccc(-c3cccc(-c4ccccc4)c3)c2OC)c(F)cc1F.COc1c(B(O)O)cccc1-c1cccc(-c2ccccc2)c1.Fc1cc(F)c(Br)cc1Br
InChIInChI=1S/C44H32F2O2.C19H17BO3.C6H2Br2F2.2CH4/c1-47-43-35(33-19-9-17-31(25-33)29-13-5-3-6-14-29)21-11-23-37(43)39-27-40(42(46)28-41(39)45)38-24-12-22-36(44(38)48-2)34-20-10-18-32(26-34)30-15-7-4-8-16-30;1-23-19-17(11-6-12-18(19)20(21)22)16-10-5-9-15(13-16)14-7-3-2-4-8-14;7-3-1-4(8)6(10)2-5(3)9;;/h3-28H,1-2H3;2-13,21-22H,1H3;1-2H;2*1H4
InChIKeyIBJGYKUIDXXTFO-UHFFFAOYSA-N
MW1238.86 g/mol
LogP19.45
Rot. Bonds12

About 1,5-dibromo-2,4-difluorobenzene;1,5-difluoro-2,4-bis[2-methoxy-3-(3-phenylphenyl)phenyl]benzene;methane;[2-methoxy-3-(3-phenylphenyl)phenyl]boronic acid

1,5-dibromo-2,4-difluorobenzene;1,5-difluoro-2,4-bis[2-methoxy-3-(3-phenylphenyl)phenyl]benzene;methane;[2-methoxy-3-(3-phenylphenyl)phenyl]boronic acid (PubChem CID 158649476) has the molecular formula C71H59BBr2F4O5 and a molecular weight of 1238.86 g/mol. Its IUPAC name is 1,5-dibromo-2,4-difluorobenzene;1,5-difluoro-2,4-bis[2-methoxy-3-(3-phenylphenyl)phenyl]benzene;methane;[2-methoxy-3-(3-phenylphenyl)phenyl]boronic acid.

Molecular Properties

Compound Name1,5-dibromo-2,4-difluorobenzene;1,5-difluoro-2,4-bis[2-methoxy-3-(3-phenylphenyl)phenyl]benzene;methane;[2-methoxy-3-(3-phenylphenyl)phenyl]boronic acid
PubChem CID158649476
Molecular FormulaC71H59BBr2F4O5
Molecular Weight1238.86 g/mol
Exact Mass1236.28
IUPAC Name1,5-dibromo-2,4-difluorobenzene;1,5-difluoro-2,4-bis[2-methoxy-3-(3-phenylphenyl)phenyl]benzene;methane;[2-methoxy-3-(3-phenylphenyl)phenyl]boronic acid
SMILESC.C.COc1c(-c2cccc(-c3ccccc3)c2)cccc1-c1cc(-c2cccc(-c3cccc(-c4ccccc4)c3)c2OC)c(F)cc1F.COc1c(B(O)O)cccc1-c1cccc(-c2ccccc2)c1.Fc1cc(F)c(Br)cc1Br
InChIInChI=1S/C44H32F2O2.C19H17BO3.C6H2Br2F2.2CH4/c1-47-43-35(33-19-9-17-31(25-33)29-13-5-3-6-14-29)21-11-23-37(43)39-27-40(42(46)28-41(39)45)38-24-12-22-36(44(38)48-2)34-20-10-18-32(26-34)30-15-7-4-8-16-30;1-23-19-17(11-6-12-18(19)20(21)22)16-10-5-9-15(13-16)14-7-3-2-4-8-14;7-3-1-4(8)6(10)2-5(3)9;;/h3-28H,1-2H3;2-13,21-22H,1H3;1-2H;2*1H4
InChIKeyIBJGYKUIDXXTFO-UHFFFAOYSA-N
XLogP19.45
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001238.86
LogP ≤ 519.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1,5-dibromo-2,4-difluorobenzene;1,5-difluoro-2,4-bis[2-methoxy-3-(3-phenylphenyl)phenyl]benzene;methane;[2-methoxy-3-(3-phenylphenyl)phenyl]boronic acid with MolForge

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Related Compounds

1-(5-bromo-2,4-difluorophenyl)-5-phenylnaphthalene
CID 177290273
[2-(3-phenylphenyl)phenyl]boronic acid
CID 23033858
1-[2-butan-2-yl-3-(3-phenylphenyl)phenyl]-2,5-difluoro-4-[2-methoxy-3-(3-phenylphenyl)phenyl]benzene
CID 143905040
2-methoxy-1,3-diphenylbenzene
CID 23524590
1,3-difluoro-2-methoxy-5-phenylbenzene
CID 164892027
1-bromo-4,5-difluoro-2-(3-phenyl-2-prop-2-enoxyphenyl)benzene
CID 139964980
1-fluoro-3-[3-(2-methoxyphenyl)phenyl]benzene
CID 175734991
[2-[3-(3-chlorophenyl)phenyl]phenyl]boronic acid
CID 177272028
5-fluoro-2-methoxy-4-phenylbenzoic acid
CID 170991634
ethane;[3-(3-phenylphenyl)phenyl]boronic acid
CID 143904580
[2-(2,4-difluorophenyl)phenyl]boronic acid
CID 22288640
2-bromo-1-fluoro-4-phenylbenzene
CID 2773367

Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-2,4-difluorobenzene;1,5-difluoro-2,4-bis[2-methoxy-3-(3-phenylphenyl)phenyl]benzene;methane;[2-methoxy-3-(3-phenylphenyl)phenyl]boronic acid?
The IUPAC name of 1,5-dibromo-2,4-difluorobenzene;1,5-difluoro-2,4-bis[2-methoxy-3-(3-phenylphenyl)phenyl]benzene;methane;[2-methoxy-3-(3-phenylphenyl)phenyl]boronic acid (CID 158649476) is 1,5-dibromo-2,4-difluorobenzene;1,5-difluoro-2,4-bis[2-methoxy-3-(3-phenylphenyl)phenyl]benzene;methane;[2-methoxy-3-(3-phenylphenyl)phenyl]boronic acid.
What is the SMILES notation for 1,5-dibromo-2,4-difluorobenzene;1,5-difluoro-2,4-bis[2-methoxy-3-(3-phenylphenyl)phenyl]benzene;methane;[2-methoxy-3-(3-phenylphenyl)phenyl]boronic acid?
The canonical SMILES for 1,5-dibromo-2,4-difluorobenzene;1,5-difluoro-2,4-bis[2-methoxy-3-(3-phenylphenyl)phenyl]benzene;methane;[2-methoxy-3-(3-phenylphenyl)phenyl]boronic acid is C.C.COc1c(-c2cccc(-c3ccccc3)c2)cccc1-c1cc(-c2cccc(-c3cccc(-c4ccccc4)c3)c2OC)c(F)cc1F.COc1c(B(O)O)cccc1-c1cccc(-c2ccccc2)c1.Fc1cc(F)c(Br)cc1Br.
What is the InChIKey of 1,5-dibromo-2,4-difluorobenzene;1,5-difluoro-2,4-bis[2-methoxy-3-(3-phenylphenyl)phenyl]benzene;methane;[2-methoxy-3-(3-phenylphenyl)phenyl]boronic acid?
The InChIKey is IBJGYKUIDXXTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32F2O2.C19H17BO3.C6H2Br2F2.2CH4/c1-47-43-35(33-19-9-17-31(25-33)29-13-5-3-6-14-29)21-11-23-37(43)39-27-40(42(46)28-41(39)45)38-24-12-22-36(44(38)48-2)34-20-10-18-32(26-34)30-15-7-4-8-16-30;1-23-19-17(11-6-12-18(19)20(21)22)16-10-5-9-15(13-16)14-7-3-2-4-8-14;7-3-1-4(8)6(10)2-5(3)9;;/h3-28H,1-2H3;2-13,21-22H,1H3;1-2H;2*1H4.
What are the key properties of 1,5-dibromo-2,4-difluorobenzene;1,5-difluoro-2,4-bis[2-methoxy-3-(3-phenylphenyl)phenyl]benzene;methane;[2-methoxy-3-(3-phenylphenyl)phenyl]boronic acid?
1,5-dibromo-2,4-difluorobenzene;1,5-difluoro-2,4-bis[2-methoxy-3-(3-phenylphenyl)phenyl]benzene;methane;[2-methoxy-3-(3-phenylphenyl)phenyl]boronic acid has a molecular weight of 1238.86 g/mol, XLogP of 19.45, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-2,4-difluorobenzene;1,5-difluoro-2,4-bis[2-methoxy-3-(3-phenylphenyl)phenyl]benzene;methane;[2-methoxy-3-(3-phenylphenyl)phenyl]boronic acid is sourced from PubChem (CID 158649476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).