5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene

C41H48F4 — CID 121343129

IUPAC5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene
SMILESCCCCCc1c(F)cc(-c2ccc(CCCCCCCc3ccc(-c4cc(F)c(CCCCC)c(F)c4)cc3)cc2)cc1F
InChIInChI=1S/C41H48F4/c1-3-5-10-16-36-38(42)26-34(27-39(36)43)32-22-18-30(19-23-32)14-12-8-7-9-13-15-31-20-24-33(25-21-31)35-28-40(44)37(41(45)29-35)17-11-6-4-2/h18-29H,3-17H2,1-2H3
InChIKeyZAYJVKAXOYTHHC-UHFFFAOYSA-N
MW616.83 g/mol
LogP12.78
Rot. Bonds18

About 5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene

5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene (PubChem CID 121343129) has the molecular formula C41H48F4 and a molecular weight of 616.83 g/mol. Its IUPAC name is 5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene.

Molecular Properties

Compound Name5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene
PubChem CID121343129
Molecular FormulaC41H48F4
Molecular Weight616.83 g/mol
Exact Mass616.37
IUPAC Name5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene
SMILESCCCCCc1c(F)cc(-c2ccc(CCCCCCCc3ccc(-c4cc(F)c(CCCCC)c(F)c4)cc3)cc2)cc1F
InChIInChI=1S/C41H48F4/c1-3-5-10-16-36-38(42)26-34(27-39(36)43)32-22-18-30(19-23-32)14-12-8-7-9-13-15-31-20-24-33(25-21-31)35-28-40(44)37(41(45)29-35)17-11-6-4-2/h18-29H,3-17H2,1-2H3
InChIKeyZAYJVKAXOYTHHC-UHFFFAOYSA-N
XLogP12.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.83
LogP ≤ 512.78
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

2-[2,6-difluoro-4-(4-pentylphenyl)phenyl]ethanol
CID 18552265
2-[2,6-difluoro-4-(4-pentylphenyl)phenyl]acetaldehyde
CID 18552270
1,3-difluoro-5-(4-hexylphenyl)benzene
CID 130468309
2-fluoro-4-(4-heptylphenyl)-1-pentylbenzene
CID 67842495
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1,3-difluoro-2,5-dipentylbenzene
CID 138738043
6-decyl-2-(6-decylazulen-2-yl)azulene
CID 177425014
2-butoxy-1,3-difluoro-5-(4-pentylphenyl)benzene
CID 67842427
5-[4-[4-(4-butylphenyl)phenyl]phenyl]-1,2,3-trifluorobenzene;5-[4-[4-(4-ethylphenyl)phenyl]phenyl]-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-[4-[4-(4-pentylphenyl)phenyl]phenyl]benzene;1,2,3-trifluoro-5-[4-[4-(4-propylphenyl)phenyl]phenyl]benzene
CID 157287017
2-fluoro-4-(4-heptylphenyl)-1-[2-(4-propylphenyl)ethyl]benzene
CID 19906984
1,2,3-trimethyl-5-[4-(4-pentylphenyl)phenyl]benzene
CID 20683488
2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene
CID 101490841

Frequently Asked Questions

What is the IUPAC name of 5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene?
The IUPAC name of 5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene (CID 121343129) is 5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene.
What is the SMILES notation for 5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene?
The canonical SMILES for 5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene is CCCCCc1c(F)cc(-c2ccc(CCCCCCCc3ccc(-c4cc(F)c(CCCCC)c(F)c4)cc3)cc2)cc1F.
What is the InChIKey of 5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene?
The InChIKey is ZAYJVKAXOYTHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48F4/c1-3-5-10-16-36-38(42)26-34(27-39(36)43)32-22-18-30(19-23-32)14-12-8-7-9-13-15-31-20-24-33(25-21-31)35-28-40(44)37(41(45)29-35)17-11-6-4-2/h18-29H,3-17H2,1-2H3.
What are the key properties of 5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene?
5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene has a molecular weight of 616.83 g/mol, XLogP of 12.78, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene is sourced from PubChem (CID 121343129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).