(2E)-4-[(E)-2-(4-hexylphenyl)ethenyl]-2-[4-[(E)-2-(4-hexylphenyl)ethenyl]-1,3-dithiol-2-ylidene]-1,3-dithiole;(3Z)-5-methylidene-2-(trifluoromethyl)hepta-1,3,6-triene;(3Z)-2-methyl-5-methylidenehepta-1,3,6-triene

C52H61F3S4 — CID 143687870

IUPAC(2E)-4-[(E)-2-(4-hexylphenyl)ethenyl]-2-[4-[(E)-2-(4-hexylphenyl)ethenyl]-1,3-dithiol-2-ylidene]-1,3-dithiole;(3Z)-5-methylidene-2-(trifluoromethyl)hepta-1,3,6-triene;(3Z)-2-methyl-5-methylidenehepta-1,3,6-triene
SMILESC=CC(=C)/C=C\C(=C)C.C=CC(=C)/C=C\C(=C)C(F)(F)F.CCCCCCc1ccc(/C=C/C2=CS/C(=C3/SC=C(/C=C/c4ccc(CCCCCC)cc4)S3)S2)cc1
InChIInChI=1S/C34H40S4.C9H9F3.C9H12/c1-3-5-7-9-11-27-13-17-29(18-14-27)21-23-31-25-35-33(37-31)34-36-26-32(38-34)24-22-30-19-15-28(16-20-30)12-10-8-6-4-2;1-4-7(2)5-6-8(3)9(10,11)12;1-5-9(4)7-6-8(2)3/h13-26H,3-12H2,1-2H3;4-6H,1-3H2;5-7H,1-2,4H2,3H3/b23-21+,24-22+,34-33+;6-5-;7-6-
InChIKeyDQBPABHSDZTOTI-MUNJMVMVSA-N
MW871.32 g/mol
LogP18.69
Rot. Bonds20

About (2E)-4-[(E)-2-(4-hexylphenyl)ethenyl]-2-[4-[(E)-2-(4-hexylphenyl)ethenyl]-1,3-dithiol-2-ylidene]-1,3-dithiole;(3Z)-5-methylidene-2-(trifluoromethyl)hepta-1,3,6-triene;(3Z)-2-methyl-5-methylidenehepta-1,3,6-triene

(2E)-4-[(E)-2-(4-hexylphenyl)ethenyl]-2-[4-[(E)-2-(4-hexylphenyl)ethenyl]-1,3-dithiol-2-ylidene]-1,3-dithiole;(3Z)-5-methylidene-2-(trifluoromethyl)hepta-1,3,6-triene;(3Z)-2-methyl-5-methylidenehepta-1,3,6-triene (PubChem CID 143687870) has the molecular formula C52H61F3S4 and a molecular weight of 871.32 g/mol. Its IUPAC name is (2E)-4-[(E)-2-(4-hexylphenyl)ethenyl]-2-[4-[(E)-2-(4-hexylphenyl)ethenyl]-1,3-dithiol-2-ylidene]-1,3-dithiole;(3Z)-5-methylidene-2-(trifluoromethyl)hepta-1,3,6-triene;(3Z)-2-methyl-5-methylidenehepta-1,3,6-triene.

Molecular Properties

Compound Name(2E)-4-[(E)-2-(4-hexylphenyl)ethenyl]-2-[4-[(E)-2-(4-hexylphenyl)ethenyl]-1,3-dithiol-2-ylidene]-1,3-dithiole;(3Z)-5-methylidene-2-(trifluoromethyl)hepta-1,3,6-triene;(3Z)-2-methyl-5-methylidenehepta-1,3,6-triene
PubChem CID143687870
Molecular FormulaC52H61F3S4
Molecular Weight871.32 g/mol
Exact Mass870.36
IUPAC Name(2E)-4-[(E)-2-(4-hexylphenyl)ethenyl]-2-[4-[(E)-2-(4-hexylphenyl)ethenyl]-1,3-dithiol-2-ylidene]-1,3-dithiole;(3Z)-5-methylidene-2-(trifluoromethyl)hepta-1,3,6-triene;(3Z)-2-methyl-5-methylidenehepta-1,3,6-triene
SMILESC=CC(=C)/C=C\C(=C)C.C=CC(=C)/C=C\C(=C)C(F)(F)F.CCCCCCc1ccc(/C=C/C2=CS/C(=C3/SC=C(/C=C/c4ccc(CCCCCC)cc4)S3)S2)cc1
InChIInChI=1S/C34H40S4.C9H9F3.C9H12/c1-3-5-7-9-11-27-13-17-29(18-14-27)21-23-31-25-35-33(37-31)34-36-26-32(38-34)24-22-30-19-15-28(16-20-30)12-10-8-6-4-2;1-4-7(2)5-6-8(3)9(10,11)12;1-5-9(4)7-6-8(2)3/h13-26H,3-12H2,1-2H3;4-6H,1-3H2;5-7H,1-2,4H2,3H3/b23-21+,24-22+,34-33+;6-5-;7-6-
InChIKeyDQBPABHSDZTOTI-MUNJMVMVSA-N
XLogP18.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.32
LogP ≤ 518.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-4-[(E)-2-(4-hexylphenyl)ethenyl]-2-[4-[(E)-2-(4-hexylphenyl)ethenyl]-1,3-dithiol-2-ylidene]-1,3-dithiole;(3Z)-5-methylidene-2-(trifluoromethyl)hepta-1,3,6-triene;(3Z)-2-methyl-5-methylidenehepta-1,3,6-triene?
The IUPAC name of (2E)-4-[(E)-2-(4-hexylphenyl)ethenyl]-2-[4-[(E)-2-(4-hexylphenyl)ethenyl]-1,3-dithiol-2-ylidene]-1,3-dithiole;(3Z)-5-methylidene-2-(trifluoromethyl)hepta-1,3,6-triene;(3Z)-2-methyl-5-methylidenehepta-1,3,6-triene (CID 143687870) is (2E)-4-[(E)-2-(4-hexylphenyl)ethenyl]-2-[4-[(E)-2-(4-hexylphenyl)ethenyl]-1,3-dithiol-2-ylidene]-1,3-dithiole;(3Z)-5-methylidene-2-(trifluoromethyl)hepta-1,3,6-triene;(3Z)-2-methyl-5-methylidenehepta-1,3,6-triene.
What is the SMILES notation for (2E)-4-[(E)-2-(4-hexylphenyl)ethenyl]-2-[4-[(E)-2-(4-hexylphenyl)ethenyl]-1,3-dithiol-2-ylidene]-1,3-dithiole;(3Z)-5-methylidene-2-(trifluoromethyl)hepta-1,3,6-triene;(3Z)-2-methyl-5-methylidenehepta-1,3,6-triene?
The canonical SMILES for (2E)-4-[(E)-2-(4-hexylphenyl)ethenyl]-2-[4-[(E)-2-(4-hexylphenyl)ethenyl]-1,3-dithiol-2-ylidene]-1,3-dithiole;(3Z)-5-methylidene-2-(trifluoromethyl)hepta-1,3,6-triene;(3Z)-2-methyl-5-methylidenehepta-1,3,6-triene is C=CC(=C)/C=C\C(=C)C.C=CC(=C)/C=C\C(=C)C(F)(F)F.CCCCCCc1ccc(/C=C/C2=CS/C(=C3/SC=C(/C=C/c4ccc(CCCCCC)cc4)S3)S2)cc1.
What is the InChIKey of (2E)-4-[(E)-2-(4-hexylphenyl)ethenyl]-2-[4-[(E)-2-(4-hexylphenyl)ethenyl]-1,3-dithiol-2-ylidene]-1,3-dithiole;(3Z)-5-methylidene-2-(trifluoromethyl)hepta-1,3,6-triene;(3Z)-2-methyl-5-methylidenehepta-1,3,6-triene?
The InChIKey is DQBPABHSDZTOTI-MUNJMVMVSA-N. The full InChI is InChI=1S/C34H40S4.C9H9F3.C9H12/c1-3-5-7-9-11-27-13-17-29(18-14-27)21-23-31-25-35-33(37-31)34-36-26-32(38-34)24-22-30-19-15-28(16-20-30)12-10-8-6-4-2;1-4-7(2)5-6-8(3)9(10,11)12;1-5-9(4)7-6-8(2)3/h13-26H,3-12H2,1-2H3;4-6H,1-3H2;5-7H,1-2,4H2,3H3/b23-21+,24-22+,34-33+;6-5-;7-6-.
What are the key properties of (2E)-4-[(E)-2-(4-hexylphenyl)ethenyl]-2-[4-[(E)-2-(4-hexylphenyl)ethenyl]-1,3-dithiol-2-ylidene]-1,3-dithiole;(3Z)-5-methylidene-2-(trifluoromethyl)hepta-1,3,6-triene;(3Z)-2-methyl-5-methylidenehepta-1,3,6-triene?
(2E)-4-[(E)-2-(4-hexylphenyl)ethenyl]-2-[4-[(E)-2-(4-hexylphenyl)ethenyl]-1,3-dithiol-2-ylidene]-1,3-dithiole;(3Z)-5-methylidene-2-(trifluoromethyl)hepta-1,3,6-triene;(3Z)-2-methyl-5-methylidenehepta-1,3,6-triene has a molecular weight of 871.32 g/mol, XLogP of 18.69, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-[(E)-2-(4-hexylphenyl)ethenyl]-2-[4-[(E)-2-(4-hexylphenyl)ethenyl]-1,3-dithiol-2-ylidene]-1,3-dithiole;(3Z)-5-methylidene-2-(trifluoromethyl)hepta-1,3,6-triene;(3Z)-2-methyl-5-methylidenehepta-1,3,6-triene is sourced from PubChem (CID 143687870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).