2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-octylbenzene

C39H47F3 — CID 143772861

IUPAC2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-octylbenzene
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(C)CC5)CC4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C39H47F3/c1-3-4-5-6-7-8-9-33-22-25-36(39(42)38(33)41)32-20-18-31(19-21-32)35-24-23-34(26-37(35)40)30-16-14-29(15-17-30)28-12-10-27(2)11-13-28/h16,18-29H,3-15,17H2,1-2H3
InChIKeyWZNGHAMAPIMHCU-UHFFFAOYSA-N
MW572.80 g/mol
LogP12.35
Rot. Bonds11

About 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-octylbenzene

2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-octylbenzene (PubChem CID 143772861) has the molecular formula C39H47F3 and a molecular weight of 572.80 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-octylbenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-octylbenzene
PubChem CID143772861
Molecular FormulaC39H47F3
Molecular Weight572.80 g/mol
Exact Mass572.36
IUPAC Name2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-octylbenzene
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(C)CC5)CC4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C39H47F3/c1-3-4-5-6-7-8-9-33-22-25-36(39(42)38(33)41)32-20-18-31(19-21-32)35-24-23-34(26-37(35)40)30-16-14-29(15-17-30)28-12-10-27(2)11-13-28/h16,18-29H,3-15,17H2,1-2H3
InChIKeyWZNGHAMAPIMHCU-UHFFFAOYSA-N
XLogP12.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.80
LogP ≤ 512.35
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

2,3-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
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-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene
CID 67739266
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentylbenzene
CID 77345625
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptylbenzene
CID 67739612
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-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene
CID 77343709
2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-hexylbenzene
CID 77343707
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

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-octylbenzene?
The IUPAC name of 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-octylbenzene (CID 143772861) is 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-octylbenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-octylbenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-octylbenzene is CCCCCCCCc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(C)CC5)CC4)cc3F)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-octylbenzene?
The InChIKey is WZNGHAMAPIMHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47F3/c1-3-4-5-6-7-8-9-33-22-25-36(39(42)38(33)41)32-20-18-31(19-21-32)35-24-23-34(26-37(35)40)30-16-14-29(15-17-30)28-12-10-27(2)11-13-28/h16,18-29H,3-15,17H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-octylbenzene?
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-octylbenzene has a molecular weight of 572.80 g/mol, XLogP of 12.35, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-octylbenzene is sourced from PubChem (CID 143772861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).