1-[2-butan-2-yl-3-(3-phenylphenyl)phenyl]-2,5-difluoro-4-[2-methoxy-3-(3-phenylphenyl)phenyl]benzene

C47H38F2O — CID 143905040

IUPAC1-[2-butan-2-yl-3-(3-phenylphenyl)phenyl]-2,5-difluoro-4-[2-methoxy-3-(3-phenylphenyl)phenyl]benzene
SMILESCCC(C)c1c(-c2cccc(-c3ccccc3)c2)cccc1-c1cc(F)c(-c2cccc(-c3cccc(-c4ccccc4)c3)c2OC)cc1F
InChIInChI=1S/C47H38F2O/c1-4-31(2)46-38(36-21-11-19-34(27-36)32-15-7-5-8-16-32)23-13-25-40(46)42-29-45(49)43(30-44(42)48)41-26-14-24-39(47(41)50-3)37-22-12-20-35(28-37)33-17-9-6-10-18-33/h5-31H,4H2,1-3H3
InChIKeyDJSUFARBQNWYND-UHFFFAOYSA-N
MW656.82 g/mol
LogP13.49
Rot. Bonds9

About 1-[2-butan-2-yl-3-(3-phenylphenyl)phenyl]-2,5-difluoro-4-[2-methoxy-3-(3-phenylphenyl)phenyl]benzene

1-[2-butan-2-yl-3-(3-phenylphenyl)phenyl]-2,5-difluoro-4-[2-methoxy-3-(3-phenylphenyl)phenyl]benzene (PubChem CID 143905040) has the molecular formula C47H38F2O and a molecular weight of 656.82 g/mol. Its IUPAC name is 1-[2-butan-2-yl-3-(3-phenylphenyl)phenyl]-2,5-difluoro-4-[2-methoxy-3-(3-phenylphenyl)phenyl]benzene.

Molecular Properties

Compound Name1-[2-butan-2-yl-3-(3-phenylphenyl)phenyl]-2,5-difluoro-4-[2-methoxy-3-(3-phenylphenyl)phenyl]benzene
PubChem CID143905040
Molecular FormulaC47H38F2O
Molecular Weight656.82 g/mol
Exact Mass656.29
IUPAC Name1-[2-butan-2-yl-3-(3-phenylphenyl)phenyl]-2,5-difluoro-4-[2-methoxy-3-(3-phenylphenyl)phenyl]benzene
SMILESCCC(C)c1c(-c2cccc(-c3ccccc3)c2)cccc1-c1cc(F)c(-c2cccc(-c3cccc(-c4ccccc4)c3)c2OC)cc1F
InChIInChI=1S/C47H38F2O/c1-4-31(2)46-38(36-21-11-19-34(27-36)32-15-7-5-8-16-32)23-13-25-40(46)42-29-45(49)43(30-44(42)48)41-26-14-24-39(47(41)50-3)37-22-12-20-35(28-37)33-17-9-6-10-18-33/h5-31H,4H2,1-3H3
InChIKeyDJSUFARBQNWYND-UHFFFAOYSA-N
XLogP13.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.82
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[2-butan-2-yl-3-(3-phenylphenyl)phenyl]-2,5-difluoro-4-[2-methoxy-3-(3-phenylphenyl)phenyl]benzene with MolForge

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Related Compounds

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
2-methoxy-1,3-diphenylbenzene
CID 23524590
1,3-difluoro-2-methoxy-5-phenylbenzene
CID 164892027
N-[4-[4-[N-(4-butan-2-ylphenyl)-4-[3-[4-[N-(4-butan-2-ylphenyl)-4-[4-[4-(4-phenylphenyl)-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]anilino]phenyl]anilino]phenyl]phenyl]anilino]phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 59566466
2-butan-2-yl-1,3-difluorobenzene
CID 56605716
2-butan-2-yl-1,4-diphenylbenzene
CID 57314523
N-(3-naphthalen-1-ylphenyl)-N-phenyl-3-(3-phenylphenyl)aniline
CID 167323754
5-butan-2-yl-2-(3-phenylphenyl)pyrimidine
CID 140847521
1-(5-bromo-2,4-difluorophenyl)-5-phenylnaphthalene
CID 177290273
1-fluoro-3-[3-(2-methoxyphenyl)phenyl]benzene
CID 175734991
N-methyl-N-(4-naphthalen-1-ylphenyl)-4-(3-phenylphenyl)aniline
CID 70877185
4-phenyl-N-(4-phenylphenyl)-N-[4-[8-(3-phenylphenyl)naphthalen-2-yl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[8-(4-phenylphenyl)naphthalen-2-yl]phenyl]aniline
CID 158319710

Frequently Asked Questions

What is the IUPAC name of 1-[2-butan-2-yl-3-(3-phenylphenyl)phenyl]-2,5-difluoro-4-[2-methoxy-3-(3-phenylphenyl)phenyl]benzene?
The IUPAC name of 1-[2-butan-2-yl-3-(3-phenylphenyl)phenyl]-2,5-difluoro-4-[2-methoxy-3-(3-phenylphenyl)phenyl]benzene (CID 143905040) is 1-[2-butan-2-yl-3-(3-phenylphenyl)phenyl]-2,5-difluoro-4-[2-methoxy-3-(3-phenylphenyl)phenyl]benzene.
What is the SMILES notation for 1-[2-butan-2-yl-3-(3-phenylphenyl)phenyl]-2,5-difluoro-4-[2-methoxy-3-(3-phenylphenyl)phenyl]benzene?
The canonical SMILES for 1-[2-butan-2-yl-3-(3-phenylphenyl)phenyl]-2,5-difluoro-4-[2-methoxy-3-(3-phenylphenyl)phenyl]benzene is CCC(C)c1c(-c2cccc(-c3ccccc3)c2)cccc1-c1cc(F)c(-c2cccc(-c3cccc(-c4ccccc4)c3)c2OC)cc1F.
What is the InChIKey of 1-[2-butan-2-yl-3-(3-phenylphenyl)phenyl]-2,5-difluoro-4-[2-methoxy-3-(3-phenylphenyl)phenyl]benzene?
The InChIKey is DJSUFARBQNWYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38F2O/c1-4-31(2)46-38(36-21-11-19-34(27-36)32-15-7-5-8-16-32)23-13-25-40(46)42-29-45(49)43(30-44(42)48)41-26-14-24-39(47(41)50-3)37-22-12-20-35(28-37)33-17-9-6-10-18-33/h5-31H,4H2,1-3H3.
What are the key properties of 1-[2-butan-2-yl-3-(3-phenylphenyl)phenyl]-2,5-difluoro-4-[2-methoxy-3-(3-phenylphenyl)phenyl]benzene?
1-[2-butan-2-yl-3-(3-phenylphenyl)phenyl]-2,5-difluoro-4-[2-methoxy-3-(3-phenylphenyl)phenyl]benzene has a molecular weight of 656.82 g/mol, XLogP of 13.49, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-butan-2-yl-3-(3-phenylphenyl)phenyl]-2,5-difluoro-4-[2-methoxy-3-(3-phenylphenyl)phenyl]benzene is sourced from PubChem (CID 143905040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).