1-decyl-4-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluorobenzene

C47H62F4 — CID 67740005

IUPAC1-decyl-4-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluorobenzene
SMILESCCCCCCCCCCc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(CCCCCCC)CC5)CC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C47H62F4/c1-3-5-7-9-10-11-13-15-17-40-30-31-41(45(49)44(40)48)38-26-28-39(29-27-38)43-33-32-42(46(50)47(43)51)37-24-22-36(23-25-37)35-20-18-34(19-21-35)16-14-12-8-6-4-2/h24,26-36H,3-23,25H2,1-2H3
InChIKeyPOQRPTQXLLTXNE-UHFFFAOYSA-N
MW703.00 g/mol
LogP15.61
Rot. Bonds19

About 1-decyl-4-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluorobenzene

1-decyl-4-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluorobenzene (PubChem CID 67740005) has the molecular formula C47H62F4 and a molecular weight of 703.00 g/mol. Its IUPAC name is 1-decyl-4-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-decyl-4-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluorobenzene
PubChem CID67740005
Molecular FormulaC47H62F4
Molecular Weight703.00 g/mol
Exact Mass702.48
IUPAC Name1-decyl-4-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluorobenzene
SMILESCCCCCCCCCCc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(CCCCCCC)CC5)CC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C47H62F4/c1-3-5-7-9-10-11-13-15-17-40-30-31-41(45(49)44(40)48)38-26-28-39(29-27-38)43-33-32-42(46(50)47(43)51)37-24-22-36(23-25-37)35-20-18-34(19-21-35)16-14-12-8-6-4-2/h24,26-36H,3-23,25H2,1-2H3
InChIKeyPOQRPTQXLLTXNE-UHFFFAOYSA-N
XLogP15.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.00
LogP ≤ 515.61
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

1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-hexylbenzene
CID 67739959
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-hexylbenzene
CID 67738933
1-decyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 67738918
1-butyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 67738932
1-[4-[2,3-difluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67731907
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzene
CID 67731873
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740072
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740069
1-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740084
1-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740061
2,3-difluoro-1-[4-(4-hept-3-enylcyclohexyl)cyclohexen-1-yl]-4-pentylbenzene
CID 76631726
2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene
CID 67739266

Frequently Asked Questions

What is the IUPAC name of 1-decyl-4-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluorobenzene?
The IUPAC name of 1-decyl-4-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluorobenzene (CID 67740005) is 1-decyl-4-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-decyl-4-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluorobenzene?
The canonical SMILES for 1-decyl-4-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluorobenzene is CCCCCCCCCCc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(CCCCCCC)CC5)CC4)c(F)c3F)cc2)c(F)c1F.
What is the InChIKey of 1-decyl-4-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluorobenzene?
The InChIKey is POQRPTQXLLTXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H62F4/c1-3-5-7-9-10-11-13-15-17-40-30-31-41(45(49)44(40)48)38-26-28-39(29-27-38)43-33-32-42(46(50)47(43)51)37-24-22-36(23-25-37)35-20-18-34(19-21-35)16-14-12-8-6-4-2/h24,26-36H,3-23,25H2,1-2H3.
What are the key properties of 1-decyl-4-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluorobenzene?
1-decyl-4-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluorobenzene has a molecular weight of 703.00 g/mol, XLogP of 15.61, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-4-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluorobenzene is sourced from PubChem (CID 67740005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).