2-(2-ethylhexyl)-5-[5-[4-[5-[2-(2-ethylhexyl)-1,3-dioxoisoindol-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]isoindole-1,3-dione

C46H46N4O4S3 — CID 102189399

IUPAC2-(2-ethylhexyl)-5-[5-[4-[5-[2-(2-ethylhexyl)-1,3-dioxoisoindol-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]isoindole-1,3-dione
SMILESCCCCC(CC)CN1C(=O)c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c(c6)C(=O)N(CC(CC)CCCC)C7=O)s5)c5nsnc45)s3)cc2C1=O
InChIInChI=1S/C46H46N4O4S3/c1-5-9-11-27(7-3)25-49-43(51)31-15-13-29(23-35(31)45(49)53)37-19-21-39(55-37)33-17-18-34(42-41(33)47-57-48-42)40-22-20-38(56-40)30-14-16-32-36(24-30)46(54)50(44(32)52)26-28(8-4)12-10-6-2/h13-24,27-28H,5-12,25-26H2,1-4H3
InChIKeyDJADDIRJKSWGLW-UHFFFAOYSA-N
MW815.10 g/mol
LogP12.11
Rot. Bonds16

About 2-(2-ethylhexyl)-5-[5-[4-[5-[2-(2-ethylhexyl)-1,3-dioxoisoindol-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]isoindole-1,3-dione

2-(2-ethylhexyl)-5-[5-[4-[5-[2-(2-ethylhexyl)-1,3-dioxoisoindol-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]isoindole-1,3-dione (PubChem CID 102189399) has the molecular formula C46H46N4O4S3 and a molecular weight of 815.10 g/mol. Its IUPAC name is 2-(2-ethylhexyl)-5-[5-[4-[5-[2-(2-ethylhexyl)-1,3-dioxoisoindol-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-ethylhexyl)-5-[5-[4-[5-[2-(2-ethylhexyl)-1,3-dioxoisoindol-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]isoindole-1,3-dione
PubChem CID102189399
Molecular FormulaC46H46N4O4S3
Molecular Weight815.10 g/mol
Exact Mass814.27
IUPAC Name2-(2-ethylhexyl)-5-[5-[4-[5-[2-(2-ethylhexyl)-1,3-dioxoisoindol-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]isoindole-1,3-dione
SMILESCCCCC(CC)CN1C(=O)c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c(c6)C(=O)N(CC(CC)CCCC)C7=O)s5)c5nsnc45)s3)cc2C1=O
InChIInChI=1S/C46H46N4O4S3/c1-5-9-11-27(7-3)25-49-43(51)31-15-13-29(23-35(31)45(49)53)37-19-21-39(55-37)33-17-18-34(42-41(33)47-57-48-42)40-22-20-38(56-40)30-14-16-32-36(24-30)46(54)50(44(32)52)26-28(8-4)12-10-6-2/h13-24,27-28H,5-12,25-26H2,1-4H3
InChIKeyDJADDIRJKSWGLW-UHFFFAOYSA-N
XLogP12.11
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.10
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(2-ethylhexyl)-5-[5-[4-[5-[2-(2-ethylhexyl)-1,3-dioxoisoindol-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]isoindole-1,3-dione with MolForge

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Related Compounds

4,7-bis[5-[9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 122218384
6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 16717830
2-[5,6-diamino-4-[5-(2-ethylhexyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2-ethylhexyl)thieno[2,3-c]pyrrole-4,6-dione
CID 145018073
(5-bromothiophen-2-yl)-trimethylsilane;6-(2-ethylhexyl)-4,8-bis(5-trimethylsilylthiophen-2-yl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione;6-(2-ethylhexyl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione
CID 161146575
5-[5-[5-(1,3-dioxo-2-pentylisoindol-5-yl)thiophen-2-yl]thiophen-2-yl]-2-pentylisoindole-1,3-dione
CID 132566520
2-(2-ethylhexyl)-6,7-dimethylbenzo[de]isoquinoline-1,3-dione
CID 157287985
7,22-bis(2-ethylhexyl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 58212311
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CID 102501653
4,7-bis(5-bromothiophen-2-yl)-2-(2-ethylhexyl)benzotriazole
CID 133083241
3-[4-[2-(2-butoxyethoxy)ethoxy]-5-[3-[2-(2-butoxyethoxy)ethoxy]-5-[7-[4-[2-(2-butoxyethoxy)ethoxy]-5-[3-[2-(2-butoxyethoxy)ethoxy]-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione
CID 58401167
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CID 146533190
4-[5-[4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-methyl-N-propylaniline
CID 145096289

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexyl)-5-[5-[4-[5-[2-(2-ethylhexyl)-1,3-dioxoisoindol-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-(2-ethylhexyl)-5-[5-[4-[5-[2-(2-ethylhexyl)-1,3-dioxoisoindol-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]isoindole-1,3-dione (CID 102189399) is 2-(2-ethylhexyl)-5-[5-[4-[5-[2-(2-ethylhexyl)-1,3-dioxoisoindol-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2-ethylhexyl)-5-[5-[4-[5-[2-(2-ethylhexyl)-1,3-dioxoisoindol-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(2-ethylhexyl)-5-[5-[4-[5-[2-(2-ethylhexyl)-1,3-dioxoisoindol-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]isoindole-1,3-dione is CCCCC(CC)CN1C(=O)c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c(c6)C(=O)N(CC(CC)CCCC)C7=O)s5)c5nsnc45)s3)cc2C1=O.
What is the InChIKey of 2-(2-ethylhexyl)-5-[5-[4-[5-[2-(2-ethylhexyl)-1,3-dioxoisoindol-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]isoindole-1,3-dione?
The InChIKey is DJADDIRJKSWGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N4O4S3/c1-5-9-11-27(7-3)25-49-43(51)31-15-13-29(23-35(31)45(49)53)37-19-21-39(55-37)33-17-18-34(42-41(33)47-57-48-42)40-22-20-38(56-40)30-14-16-32-36(24-30)46(54)50(44(32)52)26-28(8-4)12-10-6-2/h13-24,27-28H,5-12,25-26H2,1-4H3.
What are the key properties of 2-(2-ethylhexyl)-5-[5-[4-[5-[2-(2-ethylhexyl)-1,3-dioxoisoindol-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]isoindole-1,3-dione?
2-(2-ethylhexyl)-5-[5-[4-[5-[2-(2-ethylhexyl)-1,3-dioxoisoindol-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]isoindole-1,3-dione has a molecular weight of 815.10 g/mol, XLogP of 12.11, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexyl)-5-[5-[4-[5-[2-(2-ethylhexyl)-1,3-dioxoisoindol-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 102189399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).