1-methyl-4-[3,3,4,4-tetrafluoro-5-[4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]hexa-1,5-dien-2-yl]cyclohexa-1,3-diene

C26H28F4 — CID 144809527

IUPAC1-methyl-4-[3,3,4,4-tetrafluoro-5-[4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]hexa-1,5-dien-2-yl]cyclohexa-1,3-diene
SMILESC=C(C1=CC=C(C)CC1)C(F)(F)C(F)(F)C(=C)C1=CC=C(C2=CC=C(C)CC2)CC1
InChIInChI=1S/C26H28F4/c1-17-5-9-21(10-6-17)19(3)25(27,28)26(29,30)20(4)22-13-15-24(16-14-22)23-11-7-18(2)8-12-23/h5,7,9,11,13,15H,3-4,6,8,10,12,14,16H2,1-2H3
InChIKeyGPZANNKXVQRTIO-UHFFFAOYSA-N
MW416.50 g/mol
LogP8.35
Rot. Bonds6

About 1-methyl-4-[3,3,4,4-tetrafluoro-5-[4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]hexa-1,5-dien-2-yl]cyclohexa-1,3-diene

1-methyl-4-[3,3,4,4-tetrafluoro-5-[4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]hexa-1,5-dien-2-yl]cyclohexa-1,3-diene (PubChem CID 144809527) has the molecular formula C26H28F4 and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-methyl-4-[3,3,4,4-tetrafluoro-5-[4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]hexa-1,5-dien-2-yl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-methyl-4-[3,3,4,4-tetrafluoro-5-[4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]hexa-1,5-dien-2-yl]cyclohexa-1,3-diene
PubChem CID144809527
Molecular FormulaC26H28F4
Molecular Weight416.50 g/mol
Exact Mass416.21
IUPAC Name1-methyl-4-[3,3,4,4-tetrafluoro-5-[4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]hexa-1,5-dien-2-yl]cyclohexa-1,3-diene
SMILESC=C(C1=CC=C(C)CC1)C(F)(F)C(F)(F)C(=C)C1=CC=C(C2=CC=C(C)CC2)CC1
InChIInChI=1S/C26H28F4/c1-17-5-9-21(10-6-17)19(3)25(27,28)26(29,30)20(4)22-13-15-24(16-14-22)23-11-7-18(2)8-12-23/h5,7,9,11,13,15H,3-4,6,8,10,12,14,16H2,1-2H3
InChIKeyGPZANNKXVQRTIO-UHFFFAOYSA-N
XLogP8.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-methyl-4-[3,3,4,4-tetrafluoro-5-[4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]hexa-1,5-dien-2-yl]cyclohexa-1,3-diene with MolForge

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Related Compounds

[4-[(2E,4E)-5-[4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]hexa-2,4-dien-2-yl]cyclohexa-1,3-dien-1-yl]phosphane
CID 144737043
4-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 91174535
2-bromo-1-(4-methylcyclohexa-1,3-dien-1-yl)ethanone
CID 123526771
4-methylcyclohexa-1,3-diene-1-carbonyl chloride
CID 89058972
1-but-2-en-2-yl-4-methylcyclohexa-1,3-diene
CID 123312515
CID 143958487
CID 143958487
1-[(E)-but-2-en-2-yl]-4-methylcyclohexa-1,3-diene
CID 142494440
1-methyl-4-[2,2,2-trifluoro-1-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]cyclohexa-1,3-diene
CID 167017564
ethane;methyl 4-methylcyclohexa-1,3-diene-1-carboxylate
CID 142945480
6-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)hepta-1,5-dien-4-one
CID 91751074
1-cyclohexa-1,3-dien-1-yl-4-methylcyclohexa-1,3-diene;propane
CID 156750988
1-methyl-4-prop-1-en-2-ylcyclopenta-1,3-diene
CID 143480455

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3,3,4,4-tetrafluoro-5-[4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]hexa-1,5-dien-2-yl]cyclohexa-1,3-diene?
The IUPAC name of 1-methyl-4-[3,3,4,4-tetrafluoro-5-[4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]hexa-1,5-dien-2-yl]cyclohexa-1,3-diene (CID 144809527) is 1-methyl-4-[3,3,4,4-tetrafluoro-5-[4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]hexa-1,5-dien-2-yl]cyclohexa-1,3-diene.
What is the SMILES notation for 1-methyl-4-[3,3,4,4-tetrafluoro-5-[4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]hexa-1,5-dien-2-yl]cyclohexa-1,3-diene?
The canonical SMILES for 1-methyl-4-[3,3,4,4-tetrafluoro-5-[4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]hexa-1,5-dien-2-yl]cyclohexa-1,3-diene is C=C(C1=CC=C(C)CC1)C(F)(F)C(F)(F)C(=C)C1=CC=C(C2=CC=C(C)CC2)CC1.
What is the InChIKey of 1-methyl-4-[3,3,4,4-tetrafluoro-5-[4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]hexa-1,5-dien-2-yl]cyclohexa-1,3-diene?
The InChIKey is GPZANNKXVQRTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4/c1-17-5-9-21(10-6-17)19(3)25(27,28)26(29,30)20(4)22-13-15-24(16-14-22)23-11-7-18(2)8-12-23/h5,7,9,11,13,15H,3-4,6,8,10,12,14,16H2,1-2H3.
What are the key properties of 1-methyl-4-[3,3,4,4-tetrafluoro-5-[4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]hexa-1,5-dien-2-yl]cyclohexa-1,3-diene?
1-methyl-4-[3,3,4,4-tetrafluoro-5-[4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]hexa-1,5-dien-2-yl]cyclohexa-1,3-diene has a molecular weight of 416.50 g/mol, XLogP of 8.35, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3,3,4,4-tetrafluoro-5-[4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]hexa-1,5-dien-2-yl]cyclohexa-1,3-diene is sourced from PubChem (CID 144809527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).