2,3-difluoro-1-hexyl-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexen-1-yl]benzene

C35H50F2 — CID 76631803

IUPAC2,3-difluoro-1-hexyl-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexen-1-yl]benzene
SMILESCC=CC1CCC(C2CCC(C=CC3CC=C(c4ccc(CCCCCC)c(F)c4F)CC3)CC2)CC1
InChIInChI=1S/C35H50F2/c1-3-5-6-7-9-32-24-25-33(35(37)34(32)36)31-22-16-28(17-23-31)11-10-27-14-20-30(21-15-27)29-18-12-26(8-4-2)13-19-29/h4,8,10-11,22,24-30H,3,5-7,9,12-21,23H2,1-2H3
InChIKeyQRKGHMIUMPWBGR-UHFFFAOYSA-N
MW508.78 g/mol
LogP11.02
Rot. Bonds10

About 2,3-difluoro-1-hexyl-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexen-1-yl]benzene

2,3-difluoro-1-hexyl-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexen-1-yl]benzene (PubChem CID 76631803) has the molecular formula C35H50F2 and a molecular weight of 508.78 g/mol. Its IUPAC name is 2,3-difluoro-1-hexyl-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexen-1-yl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-hexyl-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexen-1-yl]benzene
PubChem CID76631803
Molecular FormulaC35H50F2
Molecular Weight508.78 g/mol
Exact Mass508.39
IUPAC Name2,3-difluoro-1-hexyl-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexen-1-yl]benzene
SMILESCC=CC1CCC(C2CCC(C=CC3CC=C(c4ccc(CCCCCC)c(F)c4F)CC3)CC2)CC1
InChIInChI=1S/C35H50F2/c1-3-5-6-7-9-32-24-25-33(35(37)34(32)36)31-22-16-28(17-23-31)11-10-27-14-20-30(21-15-27)29-18-12-26(8-4-2)13-19-29/h4,8,10-11,22,24-30H,3,5-7,9,12-21,23H2,1-2H3
InChIKeyQRKGHMIUMPWBGR-UHFFFAOYSA-N
XLogP11.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.78
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-pentyl-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]benzene
CID 76631739
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]benzene
CID 67731982
1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 77345693
2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-pentylbenzene
CID 67739112
2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-hexylbenzene
CID 77343707
2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene
CID 77343709
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-nonylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740084
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-pentylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740061
1-decyl-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene
CID 67731943
1-[4-(4-ethylcyclohexyl)but-3-enyl]-4-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 77417388

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-hexyl-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexen-1-yl]benzene?
The IUPAC name of 2,3-difluoro-1-hexyl-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexen-1-yl]benzene (CID 76631803) is 2,3-difluoro-1-hexyl-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexen-1-yl]benzene.
What is the SMILES notation for 2,3-difluoro-1-hexyl-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexen-1-yl]benzene?
The canonical SMILES for 2,3-difluoro-1-hexyl-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexen-1-yl]benzene is CC=CC1CCC(C2CCC(C=CC3CC=C(c4ccc(CCCCCC)c(F)c4F)CC3)CC2)CC1.
What is the InChIKey of 2,3-difluoro-1-hexyl-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexen-1-yl]benzene?
The InChIKey is QRKGHMIUMPWBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50F2/c1-3-5-6-7-9-32-24-25-33(35(37)34(32)36)31-22-16-28(17-23-31)11-10-27-14-20-30(21-15-27)29-18-12-26(8-4-2)13-19-29/h4,8,10-11,22,24-30H,3,5-7,9,12-21,23H2,1-2H3.
What are the key properties of 2,3-difluoro-1-hexyl-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexen-1-yl]benzene?
2,3-difluoro-1-hexyl-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexen-1-yl]benzene has a molecular weight of 508.78 g/mol, XLogP of 11.02, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-hexyl-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexen-1-yl]benzene is sourced from PubChem (CID 76631803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).