(1E,3E,8E,10E)-6-(1,3-dithiepan-2-ylidene)-1,11-diphenylundeca-1,3,8,10-tetraene-5,7-dione

C28H26O2S2 — CID 6268148

IUPAC(1E,3E,8E,10E)-6-(1,3-dithiepan-2-ylidene)-1,11-diphenylundeca-1,3,8,10-tetraene-5,7-dione
SMILESO=C(/C=C/C=C/c1ccccc1)C(C(=O)/C=C/C=C/c1ccccc1)=C1SCCCCS1
InChIInChI=1S/C28H26O2S2/c29-25(19-9-7-17-23-13-3-1-4-14-23)27(28-31-21-11-12-22-32-28)26(30)20-10-8-18-24-15-5-2-6-16-24/h1-10,13-20H,11-12,21-22H2/b17-7+,18-8+,19-9+,20-10+
InChIKeySRRUUORGEIWOAG-PXOPUTQYSA-N
MW458.65 g/mol
LogP7.14
Rot. Bonds8

About (1E,3E,8E,10E)-6-(1,3-dithiepan-2-ylidene)-1,11-diphenylundeca-1,3,8,10-tetraene-5,7-dione

(1E,3E,8E,10E)-6-(1,3-dithiepan-2-ylidene)-1,11-diphenylundeca-1,3,8,10-tetraene-5,7-dione (PubChem CID 6268148) has the molecular formula C28H26O2S2 and a molecular weight of 458.65 g/mol. Its IUPAC name is (1E,3E,8E,10E)-6-(1,3-dithiepan-2-ylidene)-1,11-diphenylundeca-1,3,8,10-tetraene-5,7-dione.

Molecular Properties

Compound Name(1E,3E,8E,10E)-6-(1,3-dithiepan-2-ylidene)-1,11-diphenylundeca-1,3,8,10-tetraene-5,7-dione
PubChem CID6268148
Molecular FormulaC28H26O2S2
Molecular Weight458.65 g/mol
Exact Mass458.14
IUPAC Name(1E,3E,8E,10E)-6-(1,3-dithiepan-2-ylidene)-1,11-diphenylundeca-1,3,8,10-tetraene-5,7-dione
SMILESO=C(/C=C/C=C/c1ccccc1)C(C(=O)/C=C/C=C/c1ccccc1)=C1SCCCCS1
InChIInChI=1S/C28H26O2S2/c29-25(19-9-7-17-23-13-3-1-4-14-23)27(28-31-21-11-12-22-32-28)26(30)20-10-8-18-24-15-5-2-6-16-24/h1-10,13-20H,11-12,21-22H2/b17-7+,18-8+,19-9+,20-10+
InChIKeySRRUUORGEIWOAG-PXOPUTQYSA-N
XLogP7.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(5E,7E)-3-(1,3-dithian-2-ylidene)-8-phenylocta-5,7-diene-2,4-dione
CID 11983786
(1E,3E,7E,9E)-1,10-diphenyldeca-1,3,7,9-tetraene-5,6-dione
CID 6152775
(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-N,5-diphenylpent-4-enamide
CID 11973820
(1Z,3Z,6Z,8E)-1,9-diphenylnona-1,3,6,8-tetraen-5-one
CID 51568438
1,7-bis[4-(dimethylamino)phenyl]-4-(1,3-dithian-2-ylidene)hepta-1,6-diene-3,5-dione
CID 3671002
5-phenylpenta-2,4-dienoic acid;hydrochloride
CID 173012318
(E)-6-(4-chlorophenyl)-3-(1,3-dithian-2-ylidene)hex-5-ene-2,4-dione
CID 135002641
(E)-2-(1,3-dithiepan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid
CID 6247016
N-hydroxy-7-phenylhepta-2,4,6-trienamide
CID 71362968
(5E,7E)-3-methylidene-8-phenylocta-1,5,7-trien-4-one
CID 142085099
ethene;5-phenylpenta-2,4-dienoic acid
CID 161205053
2-(1,3-dithiolan-2-ylidene)-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione
CID 5075260

Frequently Asked Questions

What is the IUPAC name of (1E,3E,8E,10E)-6-(1,3-dithiepan-2-ylidene)-1,11-diphenylundeca-1,3,8,10-tetraene-5,7-dione?
The IUPAC name of (1E,3E,8E,10E)-6-(1,3-dithiepan-2-ylidene)-1,11-diphenylundeca-1,3,8,10-tetraene-5,7-dione (CID 6268148) is (1E,3E,8E,10E)-6-(1,3-dithiepan-2-ylidene)-1,11-diphenylundeca-1,3,8,10-tetraene-5,7-dione.
What is the SMILES notation for (1E,3E,8E,10E)-6-(1,3-dithiepan-2-ylidene)-1,11-diphenylundeca-1,3,8,10-tetraene-5,7-dione?
The canonical SMILES for (1E,3E,8E,10E)-6-(1,3-dithiepan-2-ylidene)-1,11-diphenylundeca-1,3,8,10-tetraene-5,7-dione is O=C(/C=C/C=C/c1ccccc1)C(C(=O)/C=C/C=C/c1ccccc1)=C1SCCCCS1.
What is the InChIKey of (1E,3E,8E,10E)-6-(1,3-dithiepan-2-ylidene)-1,11-diphenylundeca-1,3,8,10-tetraene-5,7-dione?
The InChIKey is SRRUUORGEIWOAG-PXOPUTQYSA-N. The full InChI is InChI=1S/C28H26O2S2/c29-25(19-9-7-17-23-13-3-1-4-14-23)27(28-31-21-11-12-22-32-28)26(30)20-10-8-18-24-15-5-2-6-16-24/h1-10,13-20H,11-12,21-22H2/b17-7+,18-8+,19-9+,20-10+.
What are the key properties of (1E,3E,8E,10E)-6-(1,3-dithiepan-2-ylidene)-1,11-diphenylundeca-1,3,8,10-tetraene-5,7-dione?
(1E,3E,8E,10E)-6-(1,3-dithiepan-2-ylidene)-1,11-diphenylundeca-1,3,8,10-tetraene-5,7-dione has a molecular weight of 458.65 g/mol, XLogP of 7.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,8E,10E)-6-(1,3-dithiepan-2-ylidene)-1,11-diphenylundeca-1,3,8,10-tetraene-5,7-dione is sourced from PubChem (CID 6268148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).