(2E,6E)-4-tert-butyl-2,6-bis(2-thiophen-2-ylthiophen-1-ylidene)cyclohexan-1-one

C26H26OS4 — CID 156598690

IUPAC(2E,6E)-4-tert-butyl-2,6-bis(2-thiophen-2-ylthiophen-1-ylidene)cyclohexan-1-one
SMILESCC(C)(C)C1C/C(=S2/C=CC=C2c2cccs2)C(=O)/C(=S2\C=CC=C2c2cccs2)C1
InChIInChI=1S/C26H26OS4/c1-26(2,3)18-16-23(30-14-6-10-21(30)19-8-4-12-28-19)25(27)24(17-18)31-15-7-11-22(31)20-9-5-13-29-20/h4-15,18H,16-17H2,1-3H3
InChIKeyPCAQDRFZNJSKKA-UHFFFAOYSA-N
MW482.76 g/mol
LogP8.15
Rot. Bonds2

About (2E,6E)-4-tert-butyl-2,6-bis(2-thiophen-2-ylthiophen-1-ylidene)cyclohexan-1-one

(2E,6E)-4-tert-butyl-2,6-bis(2-thiophen-2-ylthiophen-1-ylidene)cyclohexan-1-one (PubChem CID 156598690) has the molecular formula C26H26OS4 and a molecular weight of 482.76 g/mol. Its IUPAC name is (2E,6E)-4-tert-butyl-2,6-bis(2-thiophen-2-ylthiophen-1-ylidene)cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-4-tert-butyl-2,6-bis(2-thiophen-2-ylthiophen-1-ylidene)cyclohexan-1-one
PubChem CID156598690
Molecular FormulaC26H26OS4
Molecular Weight482.76 g/mol
Exact Mass482.09
IUPAC Name(2E,6E)-4-tert-butyl-2,6-bis(2-thiophen-2-ylthiophen-1-ylidene)cyclohexan-1-one
SMILESCC(C)(C)C1C/C(=S2/C=CC=C2c2cccs2)C(=O)/C(=S2\C=CC=C2c2cccs2)C1
InChIInChI=1S/C26H26OS4/c1-26(2,3)18-16-23(30-14-6-10-21(30)19-8-4-12-28-19)25(27)24(17-18)31-15-7-11-22(31)20-9-5-13-29-20/h4-15,18H,16-17H2,1-3H3
InChIKeyPCAQDRFZNJSKKA-UHFFFAOYSA-N
XLogP8.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.76
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2-thiophen-2-ylthiophen-1-ylidene)methanone
CID 177235761
6-methyl-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde
CID 24859406
(4-oxo-1,3-dithiophen-2-yl-5,6-dihydrocyclopenta[c]thiophen-6-yl)azanium chloride
CID 23656712
7-tert-butyl-3-sulfanylidene-1-thiophen-2-yl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 84818674
2-methyl-N-[5-(4-thiophen-2-ylanilino)pentyl]propane-2-sulfonamide
CID 59230144
2-methyl-4-thiophen-2-yl-2,3-dihydroinden-1-one
CID 22173067
2,6-dithiophen-2-ylanthracene-9,10-dione
CID 11079243
5-(4-tert-butylcyclohexyl)-4-thiophen-2-yl-1,2-oxazol-3-amine
CID 66200785
4-(4-hydroxyphenyl)-3-thiophen-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one
CID 46253338
1-cyclopentyl-1-(2-thiophen-2-ylthiophen-3-yl)ethanol
CID 58568196
2,2-dimethyl-1-[(3S)-3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 30797901
tert-butyl 5-oxo-3-thiophen-2-yl-2H-pyrrole-1-carboxylate
CID 102151559

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-4-tert-butyl-2,6-bis(2-thiophen-2-ylthiophen-1-ylidene)cyclohexan-1-one?
The IUPAC name of (2E,6E)-4-tert-butyl-2,6-bis(2-thiophen-2-ylthiophen-1-ylidene)cyclohexan-1-one (CID 156598690) is (2E,6E)-4-tert-butyl-2,6-bis(2-thiophen-2-ylthiophen-1-ylidene)cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-4-tert-butyl-2,6-bis(2-thiophen-2-ylthiophen-1-ylidene)cyclohexan-1-one?
The canonical SMILES for (2E,6E)-4-tert-butyl-2,6-bis(2-thiophen-2-ylthiophen-1-ylidene)cyclohexan-1-one is CC(C)(C)C1C/C(=S2/C=CC=C2c2cccs2)C(=O)/C(=S2\C=CC=C2c2cccs2)C1.
What is the InChIKey of (2E,6E)-4-tert-butyl-2,6-bis(2-thiophen-2-ylthiophen-1-ylidene)cyclohexan-1-one?
The InChIKey is PCAQDRFZNJSKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26OS4/c1-26(2,3)18-16-23(30-14-6-10-21(30)19-8-4-12-28-19)25(27)24(17-18)31-15-7-11-22(31)20-9-5-13-29-20/h4-15,18H,16-17H2,1-3H3.
What are the key properties of (2E,6E)-4-tert-butyl-2,6-bis(2-thiophen-2-ylthiophen-1-ylidene)cyclohexan-1-one?
(2E,6E)-4-tert-butyl-2,6-bis(2-thiophen-2-ylthiophen-1-ylidene)cyclohexan-1-one has a molecular weight of 482.76 g/mol, XLogP of 8.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-4-tert-butyl-2,6-bis(2-thiophen-2-ylthiophen-1-ylidene)cyclohexan-1-one is sourced from PubChem (CID 156598690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).