1-[4-(5,6-difluoro-4-octylcyclohexa-1,3-dien-1-yl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-5,6-difluorocyclohexa-1,3-diene

C40H50F4 — CID 143772969

IUPAC1-[4-(5,6-difluoro-4-octylcyclohexa-1,3-dien-1-yl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-5,6-difluorocyclohexa-1,3-diene
SMILESC=CC1CCC(C2CC=C(C3=CC=C(c4ccc(C5=CC=C(CCCCCCCC)C(F)C5F)cc4)C(F)C3F)CC2)CC1
InChIInChI=1S/C40H50F4/c1-3-5-6-7-8-9-10-33-23-24-34(38(42)37(33)41)31-19-21-32(22-20-31)36-26-25-35(39(43)40(36)44)30-17-15-29(16-18-30)28-13-11-27(4-2)12-14-28/h4,17,19-29,37-40H,2-3,5-16,18H2,1H3
InChIKeyQOULTAXZIDFNDO-UHFFFAOYSA-N
MW606.83 g/mol
LogP12.16
Rot. Bonds12

About 1-[4-(5,6-difluoro-4-octylcyclohexa-1,3-dien-1-yl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-5,6-difluorocyclohexa-1,3-diene

1-[4-(5,6-difluoro-4-octylcyclohexa-1,3-dien-1-yl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-5,6-difluorocyclohexa-1,3-diene (PubChem CID 143772969) has the molecular formula C40H50F4 and a molecular weight of 606.83 g/mol. Its IUPAC name is 1-[4-(5,6-difluoro-4-octylcyclohexa-1,3-dien-1-yl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-5,6-difluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[4-(5,6-difluoro-4-octylcyclohexa-1,3-dien-1-yl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-5,6-difluorocyclohexa-1,3-diene
PubChem CID143772969
Molecular FormulaC40H50F4
Molecular Weight606.83 g/mol
Exact Mass606.38
IUPAC Name1-[4-(5,6-difluoro-4-octylcyclohexa-1,3-dien-1-yl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-5,6-difluorocyclohexa-1,3-diene
SMILESC=CC1CCC(C2CC=C(C3=CC=C(c4ccc(C5=CC=C(CCCCCCCC)C(F)C5F)cc4)C(F)C3F)CC2)CC1
InChIInChI=1S/C40H50F4/c1-3-5-6-7-8-9-10-33-23-24-34(38(42)37(33)41)31-19-21-32(22-20-31)36-26-25-35(39(43)40(36)44)30-17-15-29(16-18-30)28-13-11-27(4-2)12-14-28/h4,17,19-29,37-40H,2-3,5-16,18H2,1H3
InChIKeyQOULTAXZIDFNDO-UHFFFAOYSA-N
XLogP12.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.83
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[4-(5,6-difluoro-4-octylcyclohexa-1,3-dien-1-yl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-5,6-difluorocyclohexa-1,3-diene with MolForge

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Related Compounds

1-[4-(5,6-difluoro-4-octylcyclohexa-1,3-dien-1-yl)phenyl]-5,6-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]cyclohexa-1,3-diene
CID 143773050
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740072
1-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740084
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740069
1-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740061
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740116
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptylbenzene
CID 67739612
1-[4-[5,6-difluoro-4-(4-methylcyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]phenyl]-4-ethyl-5,6-difluorocyclohexa-1,3-diene
CID 143772756
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octoxybenzene
CID 67739632
1-decyl-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene
CID 67731943
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-pentyl-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]benzene
CID 76631739

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5,6-difluoro-4-octylcyclohexa-1,3-dien-1-yl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-5,6-difluorocyclohexa-1,3-diene?
The IUPAC name of 1-[4-(5,6-difluoro-4-octylcyclohexa-1,3-dien-1-yl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-5,6-difluorocyclohexa-1,3-diene (CID 143772969) is 1-[4-(5,6-difluoro-4-octylcyclohexa-1,3-dien-1-yl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-5,6-difluorocyclohexa-1,3-diene.
What is the SMILES notation for 1-[4-(5,6-difluoro-4-octylcyclohexa-1,3-dien-1-yl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-5,6-difluorocyclohexa-1,3-diene?
The canonical SMILES for 1-[4-(5,6-difluoro-4-octylcyclohexa-1,3-dien-1-yl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-5,6-difluorocyclohexa-1,3-diene is C=CC1CCC(C2CC=C(C3=CC=C(c4ccc(C5=CC=C(CCCCCCCC)C(F)C5F)cc4)C(F)C3F)CC2)CC1.
What is the InChIKey of 1-[4-(5,6-difluoro-4-octylcyclohexa-1,3-dien-1-yl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-5,6-difluorocyclohexa-1,3-diene?
The InChIKey is QOULTAXZIDFNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50F4/c1-3-5-6-7-8-9-10-33-23-24-34(38(42)37(33)41)31-19-21-32(22-20-31)36-26-25-35(39(43)40(36)44)30-17-15-29(16-18-30)28-13-11-27(4-2)12-14-28/h4,17,19-29,37-40H,2-3,5-16,18H2,1H3.
What are the key properties of 1-[4-(5,6-difluoro-4-octylcyclohexa-1,3-dien-1-yl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-5,6-difluorocyclohexa-1,3-diene?
1-[4-(5,6-difluoro-4-octylcyclohexa-1,3-dien-1-yl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-5,6-difluorocyclohexa-1,3-diene has a molecular weight of 606.83 g/mol, XLogP of 12.16, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5,6-difluoro-4-octylcyclohexa-1,3-dien-1-yl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-5,6-difluorocyclohexa-1,3-diene is sourced from PubChem (CID 143772969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).