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

C32H48F2 — CID 19005572

IUPAC1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]-2-octylbenzene
SMILESCCCCCCCCc1c(F)cc(C2=CC=C(C3CCC(CCCCCC)CC3)CC2)cc1F
InChIInChI=1S/C32H48F2/c1-3-5-7-9-10-12-14-30-31(33)23-29(24-32(30)34)28-21-19-27(20-22-28)26-17-15-25(16-18-26)13-11-8-6-4-2/h19,21,23-26H,3-18,20,22H2,1-2H3
InChIKeyBXZARQLVQQHCGG-UHFFFAOYSA-N
MW470.73 g/mol
LogP10.75
Rot. Bonds14

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

1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]-2-octylbenzene (PubChem CID 19005572) has the molecular formula C32H48F2 and a molecular weight of 470.73 g/mol. Its IUPAC name is 1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]-2-octylbenzene.

Molecular Properties

Compound Name1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]-2-octylbenzene
PubChem CID19005572
Molecular FormulaC32H48F2
Molecular Weight470.73 g/mol
Exact Mass470.37
IUPAC Name1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]-2-octylbenzene
SMILESCCCCCCCCc1c(F)cc(C2=CC=C(C3CCC(CCCCCC)CC3)CC2)cc1F
InChIInChI=1S/C32H48F2/c1-3-5-7-9-10-12-14-30-31(33)23-29(24-32(30)34)28-21-19-27(20-22-28)26-17-15-25(16-18-26)13-11-8-6-4-2/h19,21,23-26H,3-18,20,22H2,1-2H3
InChIKeyBXZARQLVQQHCGG-UHFFFAOYSA-N
XLogP10.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.73
LogP ≤ 510.75
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-decyl-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]benzene
CID 19005660
5-[4-(3,5-difluoro-4-pentylphenyl)-2,3,6-trifluorophenyl]-2-(4-pentylcyclohexyl)pyrimidine
CID 118593557
1,3-difluoro-2-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 54557681
2-(3,5-difluoro-4-propylphenyl)-6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837055
8-fluoro-3-(4-pentylcyclohexyl)-1,2-dihydronaphthalene
CID 139960593
1-(3,4-difluorophenyl)-4-(4-hexylcyclohexyl)cyclohepta-1,3,5-triene
CID 123821315
2,3-difluoro-4-heptyl-1-methoxy-5-(4-pentylcyclohexyl)benzene;2,3-difluoro-1-methoxy-4-pentyl-5-(4-pentylcyclohexyl)benzene
CID 88609734
2-butyl-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67847934
2-butyl-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene
CID 59328375
5-[4-[(E)-4-chlorobut-3-enyl]cyclohexyl]-1,3-difluoro-2-pentylbenzene
CID 18656459
2-(3-fluoro-4-pentylphenyl)-5-(4-hexylcyclohexyl)pyrimidine
CID 21270888
2-[2-[2-[2,6-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]ethoxy]ethyl]-1,3-difluoro-5-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
CID 140976280

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]-2-octylbenzene?
The IUPAC name of 1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]-2-octylbenzene (CID 19005572) is 1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]-2-octylbenzene.
What is the SMILES notation for 1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]-2-octylbenzene?
The canonical SMILES for 1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]-2-octylbenzene is CCCCCCCCc1c(F)cc(C2=CC=C(C3CCC(CCCCCC)CC3)CC2)cc1F.
What is the InChIKey of 1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]-2-octylbenzene?
The InChIKey is BXZARQLVQQHCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48F2/c1-3-5-7-9-10-12-14-30-31(33)23-29(24-32(30)34)28-21-19-27(20-22-28)26-17-15-25(16-18-26)13-11-8-6-4-2/h19,21,23-26H,3-18,20,22H2,1-2H3.
What are the key properties of 1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]-2-octylbenzene?
1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]-2-octylbenzene has a molecular weight of 470.73 g/mol, XLogP of 10.75, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]-2-octylbenzene is sourced from PubChem (CID 19005572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).