1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene

C31H32F2 — CID 22089477

IUPAC1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C#Cc4ccc(F)c(F)c4)cc3)cc2)CC1
InChIInChI=1S/C31H32F2/c1-2-3-4-5-23-8-13-26(14-9-23)28-17-19-29(20-18-28)27-15-10-24(11-16-27)6-7-25-12-21-30(32)31(33)22-25/h10-12,15-23,26H,2-5,8-9,13-14H2,1H3
InChIKeyZEOHUJPKCCXOPB-UHFFFAOYSA-N
MW442.59 g/mol
LogP8.89
Rot. Bonds6

About 1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene

1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene (PubChem CID 22089477) has the molecular formula C31H32F2 and a molecular weight of 442.59 g/mol. Its IUPAC name is 1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene
PubChem CID22089477
Molecular FormulaC31H32F2
Molecular Weight442.59 g/mol
Exact Mass442.25
IUPAC Name1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C#Cc4ccc(F)c(F)c4)cc3)cc2)CC1
InChIInChI=1S/C31H32F2/c1-2-3-4-5-23-8-13-26(14-9-23)28-17-19-29(20-18-28)27-15-10-24(11-16-27)6-7-25-12-21-30(32)31(33)22-25/h10-12,15-23,26H,2-5,8-9,13-14H2,1H3
InChIKeyZEOHUJPKCCXOPB-UHFFFAOYSA-N
XLogP8.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 2189527
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile
CID 70382865
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1,3-dimethyl-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 175911165
2-fluoro-1-(4-penta-1,3-diynylphenyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 118631812
2-(3,4-difluorophenyl)-5-[4-(4-nonylcyclohexyl)phenyl]pyrimidine
CID 18650816
1,2-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 10882919
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031
1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 23391100

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene?
The IUPAC name of 1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene (CID 22089477) is 1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene?
The canonical SMILES for 1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene is CCCCCC1CCC(c2ccc(-c3ccc(C#Cc4ccc(F)c(F)c4)cc3)cc2)CC1.
What is the InChIKey of 1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene?
The InChIKey is ZEOHUJPKCCXOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2/c1-2-3-4-5-23-8-13-26(14-9-23)28-17-19-29(20-18-28)27-15-10-24(11-16-27)6-7-25-12-21-30(32)31(33)22-25/h10-12,15-23,26H,2-5,8-9,13-14H2,1H3.
What are the key properties of 1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene?
1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene has a molecular weight of 442.59 g/mol, XLogP of 8.89, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 22089477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).