1-decyl-2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene

C34H52F2 — CID 19005440

IUPAC1-decyl-2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
SMILESCCCCCCCCCCc1ccc(C2=CCC(C3CCC(CCCCCC)CC3)C=C2)c(F)c1F
InChIInChI=1S/C34H52F2/c1-3-5-7-9-10-11-12-14-16-31-25-26-32(34(36)33(31)35)30-23-21-29(22-24-30)28-19-17-27(18-20-28)15-13-8-6-4-2/h21,23-29H,3-20,22H2,1-2H3
InChIKeyUILUJAUDHREVBB-UHFFFAOYSA-N
MW498.79 g/mol
LogP11.38
Rot. Bonds16

About 1-decyl-2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene

1-decyl-2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene (PubChem CID 19005440) has the molecular formula C34H52F2 and a molecular weight of 498.79 g/mol. Its IUPAC name is 1-decyl-2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene.

Molecular Properties

Compound Name1-decyl-2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
PubChem CID19005440
Molecular FormulaC34H52F2
Molecular Weight498.79 g/mol
Exact Mass498.40
IUPAC Name1-decyl-2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
SMILESCCCCCCCCCCc1ccc(C2=CCC(C3CCC(CCCCCC)CC3)C=C2)c(F)c1F
InChIInChI=1S/C34H52F2/c1-3-5-7-9-10-11-12-14-16-31-25-26-32(34(36)33(31)35)30-23-21-29(22-24-30)28-19-17-27(18-20-28)15-13-8-6-4-2/h21,23-29H,3-20,22H2,1-2H3
InChIKeyUILUJAUDHREVBB-UHFFFAOYSA-N
XLogP11.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.79
LogP ≤ 511.38
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-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]-4-octylbenzene
CID 19005566
1-decyl-4-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluorobenzene
CID 67740005
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-hexylbenzene
CID 67739959
1-bromo-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
CID 19005697
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67738242
1-decyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 67738918
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-hexylbenzene
CID 67738933
1-decoxy-4-[4-(4-octylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
CID 19005373
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-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-pentylbenzene
CID 135193369
[4-(4-butylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
CID 19005523

Frequently Asked Questions

What is the IUPAC name of 1-decyl-2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene?
The IUPAC name of 1-decyl-2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene (CID 19005440) is 1-decyl-2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene.
What is the SMILES notation for 1-decyl-2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene?
The canonical SMILES for 1-decyl-2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene is CCCCCCCCCCc1ccc(C2=CCC(C3CCC(CCCCCC)CC3)C=C2)c(F)c1F.
What is the InChIKey of 1-decyl-2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene?
The InChIKey is UILUJAUDHREVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52F2/c1-3-5-7-9-10-11-12-14-16-31-25-26-32(34(36)33(31)35)30-23-21-29(22-24-30)28-19-17-27(18-20-28)15-13-8-6-4-2/h21,23-29H,3-20,22H2,1-2H3.
What are the key properties of 1-decyl-2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene?
1-decyl-2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene has a molecular weight of 498.79 g/mol, XLogP of 11.38, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene is sourced from PubChem (CID 19005440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).