1-decyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene

C45H59F3 — CID 67738918

IUPAC1-decyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
SMILESCCCCCCCCCCc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(CCCCC)CC5)CC4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C45H59F3/c1-3-5-7-8-9-10-11-13-15-39-28-31-42(45(48)44(39)47)38-26-24-37(25-27-38)41-30-29-40(32-43(41)46)36-22-20-35(21-23-36)34-18-16-33(17-19-34)14-12-6-4-2/h22,24-35H,3-21,23H2,1-2H3
InChIKeyWWLIZXLHISANKB-UHFFFAOYSA-N
MW656.96 g/mol
LogP14.69
Rot. Bonds17

About 1-decyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene

1-decyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene (PubChem CID 67738918) has the molecular formula C45H59F3 and a molecular weight of 656.96 g/mol. Its IUPAC name is 1-decyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene.

Molecular Properties

Compound Name1-decyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
PubChem CID67738918
Molecular FormulaC45H59F3
Molecular Weight656.96 g/mol
Exact Mass656.46
IUPAC Name1-decyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
SMILESCCCCCCCCCCc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(CCCCC)CC5)CC4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C45H59F3/c1-3-5-7-8-9-10-11-13-15-39-28-31-42(45(48)44(39)47)38-26-24-37(25-27-38)41-30-29-40(32-43(41)46)36-22-20-35(21-23-36)34-18-16-33(17-19-34)14-12-6-4-2/h22,24-35H,3-21,23H2,1-2H3
InChIKeyWWLIZXLHISANKB-UHFFFAOYSA-N
XLogP14.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.96
LogP ≤ 514.69
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-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-methylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-octylbenzene
CID 143772861
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
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-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 67738953
1-ethyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 67738525
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentoxybenzene
CID 67738967
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-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-hex-3-enylbenzene
CID 77345743

Frequently Asked Questions

What is the IUPAC name of 1-decyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene?
The IUPAC name of 1-decyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene (CID 67738918) is 1-decyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene.
What is the SMILES notation for 1-decyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene?
The canonical SMILES for 1-decyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene is CCCCCCCCCCc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(CCCCC)CC5)CC4)cc3F)cc2)c(F)c1F.
What is the InChIKey of 1-decyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene?
The InChIKey is WWLIZXLHISANKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59F3/c1-3-5-7-8-9-10-11-13-15-39-28-31-42(45(48)44(39)47)38-26-24-37(25-27-38)41-30-29-40(32-43(41)46)36-22-20-35(21-23-36)34-18-16-33(17-19-34)14-12-6-4-2/h22,24-35H,3-21,23H2,1-2H3.
What are the key properties of 1-decyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene?
1-decyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene has a molecular weight of 656.96 g/mol, XLogP of 14.69, 17 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-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene is sourced from PubChem (CID 67738918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).