1,6-difluoro-5-octyl-5-pentyl-2-(4-phenylphenyl)cyclohexa-1,3-diene

C31H40F2 — CID 67861672

IUPAC1,6-difluoro-5-octyl-5-pentyl-2-(4-phenylphenyl)cyclohexa-1,3-diene
SMILESCCCCCCCCC1(CCCCC)C=CC(c2ccc(-c3ccccc3)cc2)=C(F)C1F
InChIInChI=1S/C31H40F2/c1-3-5-7-8-9-14-23-31(22-13-6-4-2)24-21-28(29(32)30(31)33)27-19-17-26(18-20-27)25-15-11-10-12-16-25/h10-12,15-21,24,30H,3-9,13-14,22-23H2,1-2H3
InChIKeyASPDKQXHLXSJBA-UHFFFAOYSA-N
MW450.66 g/mol
LogP10.26
Rot. Bonds13

About 1,6-difluoro-5-octyl-5-pentyl-2-(4-phenylphenyl)cyclohexa-1,3-diene

1,6-difluoro-5-octyl-5-pentyl-2-(4-phenylphenyl)cyclohexa-1,3-diene (PubChem CID 67861672) has the molecular formula C31H40F2 and a molecular weight of 450.66 g/mol. Its IUPAC name is 1,6-difluoro-5-octyl-5-pentyl-2-(4-phenylphenyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1,6-difluoro-5-octyl-5-pentyl-2-(4-phenylphenyl)cyclohexa-1,3-diene
PubChem CID67861672
Molecular FormulaC31H40F2
Molecular Weight450.66 g/mol
Exact Mass450.31
IUPAC Name1,6-difluoro-5-octyl-5-pentyl-2-(4-phenylphenyl)cyclohexa-1,3-diene
SMILESCCCCCCCCC1(CCCCC)C=CC(c2ccc(-c3ccccc3)cc2)=C(F)C1F
InChIInChI=1S/C31H40F2/c1-3-5-7-8-9-14-23-31(22-13-6-4-2)24-21-28(29(32)30(31)33)27-19-17-26(18-20-27)25-15-11-10-12-16-25/h10-12,15-21,24,30H,3-9,13-14,22-23H2,1-2H3
InChIKeyASPDKQXHLXSJBA-UHFFFAOYSA-N
XLogP10.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.66
LogP ≤ 510.26
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

5-butoxy-1,6-difluoro-5-pentyl-2-[4-(4-phenylphenyl)phenyl]cyclohexa-1,3-diene
CID 67861957
1,6-difluoro-2-[4-(4-phenylphenyl)phenyl]-5-propoxy-5-propylcyclohexa-1,3-diene
CID 67861723
5-bromo-1,6-difluoro-2-(2-fluorophenyl)-5-heptylcyclohexa-1,3-diene
CID 70189476
1,1'-biphenyl;hexadecane
CID 173308514
2-(5,6-difluoro-1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)-5-heptyl-1,3-dioxane
CID 67784338
5-ethoxy-1,6-difluoro-5-[(E)-pent-3-enyl]-2-phenylcyclohexa-1,3-diene
CID 175188741
1-pentadecyl-4-phenylbenzene
CID 57166115
1,5-difluoro-5-pentoxy-2-phenylcyclohexa-1,3-diene
CID 67939710
5-decyl-4,5,6-trifluoro-1-(2-phenylphenyl)cyclohexa-1,3-diene
CID 88610330
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
(5S)-1-fluoro-2-(4-heptan-2-yloxyphenyl)-5-hexoxy-5-phenylcyclohexa-1,3-diene
CID 67800171

Frequently Asked Questions

What is the IUPAC name of 1,6-difluoro-5-octyl-5-pentyl-2-(4-phenylphenyl)cyclohexa-1,3-diene?
The IUPAC name of 1,6-difluoro-5-octyl-5-pentyl-2-(4-phenylphenyl)cyclohexa-1,3-diene (CID 67861672) is 1,6-difluoro-5-octyl-5-pentyl-2-(4-phenylphenyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1,6-difluoro-5-octyl-5-pentyl-2-(4-phenylphenyl)cyclohexa-1,3-diene?
The canonical SMILES for 1,6-difluoro-5-octyl-5-pentyl-2-(4-phenylphenyl)cyclohexa-1,3-diene is CCCCCCCCC1(CCCCC)C=CC(c2ccc(-c3ccccc3)cc2)=C(F)C1F.
What is the InChIKey of 1,6-difluoro-5-octyl-5-pentyl-2-(4-phenylphenyl)cyclohexa-1,3-diene?
The InChIKey is ASPDKQXHLXSJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F2/c1-3-5-7-8-9-14-23-31(22-13-6-4-2)24-21-28(29(32)30(31)33)27-19-17-26(18-20-27)25-15-11-10-12-16-25/h10-12,15-21,24,30H,3-9,13-14,22-23H2,1-2H3.
What are the key properties of 1,6-difluoro-5-octyl-5-pentyl-2-(4-phenylphenyl)cyclohexa-1,3-diene?
1,6-difluoro-5-octyl-5-pentyl-2-(4-phenylphenyl)cyclohexa-1,3-diene has a molecular weight of 450.66 g/mol, XLogP of 10.26, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-difluoro-5-octyl-5-pentyl-2-(4-phenylphenyl)cyclohexa-1,3-diene is sourced from PubChem (CID 67861672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).