1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene

C42H54F4 — CID 67738242

IUPAC1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
SMILESCCCCCCCC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(CCCCC)c(F)c5F)cc4)c(F)c3F)CC2)CC1
InChIInChI=1S/C42H54F4/c1-3-5-7-8-10-11-29-13-15-30(16-14-29)31-17-19-32(20-18-31)37-27-28-38(42(46)41(37)45)34-23-21-33(22-24-34)36-26-25-35(12-9-6-4-2)39(43)40(36)44/h21-32H,3-20H2,1-2H3
InChIKeyAICUIYOQNOQXPH-UHFFFAOYSA-N
MW634.89 g/mol
LogP13.75
Rot. Bonds14

About 1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene

1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene (PubChem CID 67738242) has the molecular formula C42H54F4 and a molecular weight of 634.89 g/mol. Its IUPAC name is 1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene.

Molecular Properties

Compound Name1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
PubChem CID67738242
Molecular FormulaC42H54F4
Molecular Weight634.89 g/mol
Exact Mass634.42
IUPAC Name1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
SMILESCCCCCCCC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(CCCCC)c(F)c5F)cc4)c(F)c3F)CC2)CC1
InChIInChI=1S/C42H54F4/c1-3-5-7-8-10-11-29-13-15-30(16-14-29)31-17-19-32(20-18-31)37-27-28-38(42(46)41(37)45)34-23-21-33(22-24-34)36-26-25-35(12-9-6-4-2)39(43)40(36)44/h21-32H,3-20H2,1-2H3
InChIKeyAICUIYOQNOQXPH-UHFFFAOYSA-N
XLogP13.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.89
LogP ≤ 513.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene with MolForge

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Related Compounds

1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
CID 67730689
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730642
1-[4-[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 143772982
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 143773014
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]benzene
CID 77345564
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorobenzene
CID 67738474
1-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-2,3-difluoro-4-propylbenzene
CID 59874072
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-(2,3-difluoro-4-heptylphenyl)-2,3-difluorobenzene
CID 20621628
1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
CID 67737924
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-hexylbenzene
CID 67730226
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 67738211
1-[4-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-ethyl-2,3-difluorobenzene
CID 67738107

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene?
The IUPAC name of 1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene (CID 67738242) is 1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene.
What is the SMILES notation for 1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene?
The canonical SMILES for 1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene is CCCCCCCC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(CCCCC)c(F)c5F)cc4)c(F)c3F)CC2)CC1.
What is the InChIKey of 1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene?
The InChIKey is AICUIYOQNOQXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54F4/c1-3-5-7-8-10-11-29-13-15-30(16-14-29)31-17-19-32(20-18-31)37-27-28-38(42(46)41(37)45)34-23-21-33(22-24-34)36-26-25-35(12-9-6-4-2)39(43)40(36)44/h21-32H,3-20H2,1-2H3.
What are the key properties of 1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene?
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene has a molecular weight of 634.89 g/mol, XLogP of 13.75, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene is sourced from PubChem (CID 67738242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).