2-tert-butyl-4-(5-ethylselenophen-2-yl)-6-methyl-8-selenophen-2-ylthieno[2,3-f][1]benzothiole

C25H24S2Se2 — CID 145347013

IUPAC2-tert-butyl-4-(5-ethylselenophen-2-yl)-6-methyl-8-selenophen-2-ylthieno[2,3-f][1]benzothiole
SMILESCCc1ccc(-c2c3cc(C(C)(C)C)sc3c(-c3ccc[se]3)c3cc(C)sc23)[se]1
InChIInChI=1S/C25H24S2Se2/c1-6-15-9-10-19(29-15)22-17-13-20(25(3,4)5)27-24(17)21(18-8-7-11-28-18)16-12-14(2)26-23(16)22/h7-13H,6H2,1-5H3
InChIKeyDTGKHLDYEVJMEA-UHFFFAOYSA-N
MW546.52 g/mol
LogP7.73
Rot. Bonds3

About 2-tert-butyl-4-(5-ethylselenophen-2-yl)-6-methyl-8-selenophen-2-ylthieno[2,3-f][1]benzothiole

2-tert-butyl-4-(5-ethylselenophen-2-yl)-6-methyl-8-selenophen-2-ylthieno[2,3-f][1]benzothiole (PubChem CID 145347013) has the molecular formula C25H24S2Se2 and a molecular weight of 546.52 g/mol. Its IUPAC name is 2-tert-butyl-4-(5-ethylselenophen-2-yl)-6-methyl-8-selenophen-2-ylthieno[2,3-f][1]benzothiole.

Molecular Properties

Compound Name2-tert-butyl-4-(5-ethylselenophen-2-yl)-6-methyl-8-selenophen-2-ylthieno[2,3-f][1]benzothiole
PubChem CID145347013
Molecular FormulaC25H24S2Se2
Molecular Weight546.52 g/mol
Exact Mass547.96
IUPAC Name2-tert-butyl-4-(5-ethylselenophen-2-yl)-6-methyl-8-selenophen-2-ylthieno[2,3-f][1]benzothiole
SMILESCCc1ccc(-c2c3cc(C(C)(C)C)sc3c(-c3ccc[se]3)c3cc(C)sc23)[se]1
InChIInChI=1S/C25H24S2Se2/c1-6-15-9-10-19(29-15)22-17-13-20(25(3,4)5)27-24(17)21(18-8-7-11-28-18)16-12-14(2)26-23(16)22/h7-13H,6H2,1-5H3
InChIKeyDTGKHLDYEVJMEA-UHFFFAOYSA-N
XLogP7.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.52
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[2-tert-butyl-8-(5-ethylselenophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-4-yl]-N-methylselenophen-2-amine;ethane
CID 145347022
6-tert-butyl-11,19-diethyl-24-methyl-5,12,18,25-tetrathiaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,6,8,10,13,15,17(21),19,22(26),23-undecaene
CID 145347051
8-(5-tert-butylthiophen-2-yl)-2-ethyl-4-(5-ethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiole
CID 145347015
6,19-ditert-butyl-11-ethyl-24-methyl-5,12,18,25-tetrathiaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,6,8,10,13,15,17(21),19,22(26),23-undecaene;ethane;propane
CID 145347018
4,8-di(anthracen-9-yl)-2,6-ditert-butylthieno[2,3-f][1]benzothiole
CID 123474874
2,6-dimethyl-4,8-bis(5-methylselenophen-2-yl)thieno[2,3-f][1]benzothiole;2,6-dimethyl-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiole;methane;1-methyl-4-[tris(4-methylphenyl)methyl]benzene;tetrakis(4-methylphenyl)silane
CID 159175605
9-(2,6-ditert-butyl-4-carbazol-9-ylthieno[2,3-f][1]benzothiol-8-yl)carbazole
CID 123858083
2-[2,6-ditert-butyl-8-(dicyanomethylidene)thieno[3,2-f][1]benzothiol-4-ylidene]propanedinitrile
CID 89095457
7-(hydroxymethyl)-2-methyl-1-benzothiophene-4-carbonitrile
CID 130884878
(2-methyl-4-sulfanyl-1-benzothiophen-7-yl)methanol
CID 131057346
2-tert-butyl-4-methyl-1-benzothiophene
CID 20747379
6,17-ditert-butyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene-3,14-dione
CID 144795074

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(5-ethylselenophen-2-yl)-6-methyl-8-selenophen-2-ylthieno[2,3-f][1]benzothiole?
The IUPAC name of 2-tert-butyl-4-(5-ethylselenophen-2-yl)-6-methyl-8-selenophen-2-ylthieno[2,3-f][1]benzothiole (CID 145347013) is 2-tert-butyl-4-(5-ethylselenophen-2-yl)-6-methyl-8-selenophen-2-ylthieno[2,3-f][1]benzothiole.
What is the SMILES notation for 2-tert-butyl-4-(5-ethylselenophen-2-yl)-6-methyl-8-selenophen-2-ylthieno[2,3-f][1]benzothiole?
The canonical SMILES for 2-tert-butyl-4-(5-ethylselenophen-2-yl)-6-methyl-8-selenophen-2-ylthieno[2,3-f][1]benzothiole is CCc1ccc(-c2c3cc(C(C)(C)C)sc3c(-c3ccc[se]3)c3cc(C)sc23)[se]1.
What is the InChIKey of 2-tert-butyl-4-(5-ethylselenophen-2-yl)-6-methyl-8-selenophen-2-ylthieno[2,3-f][1]benzothiole?
The InChIKey is DTGKHLDYEVJMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24S2Se2/c1-6-15-9-10-19(29-15)22-17-13-20(25(3,4)5)27-24(17)21(18-8-7-11-28-18)16-12-14(2)26-23(16)22/h7-13H,6H2,1-5H3.
What are the key properties of 2-tert-butyl-4-(5-ethylselenophen-2-yl)-6-methyl-8-selenophen-2-ylthieno[2,3-f][1]benzothiole?
2-tert-butyl-4-(5-ethylselenophen-2-yl)-6-methyl-8-selenophen-2-ylthieno[2,3-f][1]benzothiole has a molecular weight of 546.52 g/mol, XLogP of 7.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(5-ethylselenophen-2-yl)-6-methyl-8-selenophen-2-ylthieno[2,3-f][1]benzothiole is sourced from PubChem (CID 145347013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).