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

C28H32F2 — CID 19107842

IUPAC3,4-difluoro-1,2-dipentyl-5-(4-phenylphenyl)benzene
SMILESCCCCCc1cc(-c2ccc(-c3ccccc3)cc2)c(F)c(F)c1CCCCC
InChIInChI=1S/C28H32F2/c1-3-5-8-14-24-20-26(28(30)27(29)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
InChIKeyYMWWOCGTAOXKFH-UHFFFAOYSA-N
MW406.56 g/mol
LogP8.76
Rot. Bonds10

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

3,4-difluoro-1,2-dipentyl-5-(4-phenylphenyl)benzene (PubChem CID 19107842) has the molecular formula C28H32F2 and a molecular weight of 406.56 g/mol. Its IUPAC name is 3,4-difluoro-1,2-dipentyl-5-(4-phenylphenyl)benzene.

Molecular Properties

Compound Name3,4-difluoro-1,2-dipentyl-5-(4-phenylphenyl)benzene
PubChem CID19107842
Molecular FormulaC28H32F2
Molecular Weight406.56 g/mol
Exact Mass406.25
IUPAC Name3,4-difluoro-1,2-dipentyl-5-(4-phenylphenyl)benzene
SMILESCCCCCc1cc(-c2ccc(-c3ccccc3)cc2)c(F)c(F)c1CCCCC
InChIInChI=1S/C28H32F2/c1-3-5-8-14-24-20-26(28(30)27(29)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
InChIKeyYMWWOCGTAOXKFH-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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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-1,2-dipentyl-5-(4-phenylphenyl)benzene?
The IUPAC name of 3,4-difluoro-1,2-dipentyl-5-(4-phenylphenyl)benzene (CID 19107842) is 3,4-difluoro-1,2-dipentyl-5-(4-phenylphenyl)benzene.
What is the SMILES notation for 3,4-difluoro-1,2-dipentyl-5-(4-phenylphenyl)benzene?
The canonical SMILES for 3,4-difluoro-1,2-dipentyl-5-(4-phenylphenyl)benzene is CCCCCc1cc(-c2ccc(-c3ccccc3)cc2)c(F)c(F)c1CCCCC.
What is the InChIKey of 3,4-difluoro-1,2-dipentyl-5-(4-phenylphenyl)benzene?
The InChIKey is YMWWOCGTAOXKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2/c1-3-5-8-14-24-20-26(28(30)27(29)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 3,4-difluoro-1,2-dipentyl-5-(4-phenylphenyl)benzene?
3,4-difluoro-1,2-dipentyl-5-(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 3,4-difluoro-1,2-dipentyl-5-(4-phenylphenyl)benzene is sourced from PubChem (CID 19107842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).