1,3-difluoro-4,5-dipentyl-2-(4-phenylphenyl)benzene

C28H32F2 — CID 19107920

IUPAC1,3-difluoro-4,5-dipentyl-2-(4-phenylphenyl)benzene
SMILESCCCCCc1cc(F)c(-c2ccc(-c3ccccc3)cc2)c(F)c1CCCCC
InChIInChI=1S/C28H32F2/c1-3-5-8-14-24-20-26(29)27(28(30)25(24)15-9-6-4-2)23-18-16-22(17-19-23)21-12-10-7-11-13-21/h7,10-13,16-20H,3-6,8-9,14-15H2,1-2H3
InChIKeyNCJSUQCWYXEWPI-UHFFFAOYSA-N
MW406.56 g/mol
LogP8.76
Rot. Bonds10

About 1,3-difluoro-4,5-dipentyl-2-(4-phenylphenyl)benzene

1,3-difluoro-4,5-dipentyl-2-(4-phenylphenyl)benzene (PubChem CID 19107920) has the molecular formula C28H32F2 and a molecular weight of 406.56 g/mol. Its IUPAC name is 1,3-difluoro-4,5-dipentyl-2-(4-phenylphenyl)benzene.

Molecular Properties

Compound Name1,3-difluoro-4,5-dipentyl-2-(4-phenylphenyl)benzene
PubChem CID19107920
Molecular FormulaC28H32F2
Molecular Weight406.56 g/mol
Exact Mass406.25
IUPAC Name1,3-difluoro-4,5-dipentyl-2-(4-phenylphenyl)benzene
SMILESCCCCCc1cc(F)c(-c2ccc(-c3ccccc3)cc2)c(F)c1CCCCC
InChIInChI=1S/C28H32F2/c1-3-5-8-14-24-20-26(29)27(28(30)25(24)15-9-6-4-2)23-18-16-22(17-19-23)21-12-10-7-11-13-21/h7,10-13,16-20H,3-6,8-9,14-15H2,1-2H3
InChIKeyNCJSUQCWYXEWPI-UHFFFAOYSA-N
XLogP8.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3,4-difluoro-1-octyl-5-(4-phenylphenyl)-2-propylbenzene
CID 19107988
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
1-hexyl-3-methyl-4-pentyl-2-phenylbenzene
CID 173075970
4,5-diheptyl-2-(4-methoxyphenyl)-3-phenylphenol
CID 174287506
1,2-dibutyl-3,5-diphenylbenzene
CID 174699980
3-decyl-4-pentyl-2-phenylphenol
CID 66867188
4-heptyl-3-nonyl-2-phenylphenol
CID 66865847
3,4-difluoro-1-hexoxy-2-pentyl-5-(4-phenylphenyl)benzene
CID 19107870
3-ethyl-4-nonyl-2,6-diphenylphenol
CID 174697041
2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]-3-phenylbenzene
CID 19007996
(4,5-dibutyl-2-nonyl-3-phenylphenyl) dihydrogen phosphite
CID 88767163
2-bromo-3-fluoro-1-pentyl-4-phenylbenzene
CID 23127891

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-4,5-dipentyl-2-(4-phenylphenyl)benzene?
The IUPAC name of 1,3-difluoro-4,5-dipentyl-2-(4-phenylphenyl)benzene (CID 19107920) is 1,3-difluoro-4,5-dipentyl-2-(4-phenylphenyl)benzene.
What is the SMILES notation for 1,3-difluoro-4,5-dipentyl-2-(4-phenylphenyl)benzene?
The canonical SMILES for 1,3-difluoro-4,5-dipentyl-2-(4-phenylphenyl)benzene is CCCCCc1cc(F)c(-c2ccc(-c3ccccc3)cc2)c(F)c1CCCCC.
What is the InChIKey of 1,3-difluoro-4,5-dipentyl-2-(4-phenylphenyl)benzene?
The InChIKey is NCJSUQCWYXEWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2/c1-3-5-8-14-24-20-26(29)27(28(30)25(24)15-9-6-4-2)23-18-16-22(17-19-23)21-12-10-7-11-13-21/h7,10-13,16-20H,3-6,8-9,14-15H2,1-2H3.
What are the key properties of 1,3-difluoro-4,5-dipentyl-2-(4-phenylphenyl)benzene?
1,3-difluoro-4,5-dipentyl-2-(4-phenylphenyl)benzene has a molecular weight of 406.56 g/mol, XLogP of 8.76, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-4,5-dipentyl-2-(4-phenylphenyl)benzene is sourced from PubChem (CID 19107920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).