4,8-bis(3-ethylhept-1-ynyl)thieno[2,3-f][1]benzothiole;2,6-dibromo-4,8-bis(3-ethylhept-1-ynyl)thieno[2,3-f][1]benzothiole

C56H66Br2S4 — CID 161052505

IUPAC4,8-bis(3-ethylhept-1-ynyl)thieno[2,3-f][1]benzothiole;2,6-dibromo-4,8-bis(3-ethylhept-1-ynyl)thieno[2,3-f][1]benzothiole
SMILESCCCCC(C#Cc1c2cc(Br)sc2c(C#CC(CC)CCCC)c2cc(Br)sc12)CC.CCCCC(C#Cc1c2ccsc2c(C#CC(CC)CCCC)c2ccsc12)CC
InChIInChI=1S/C28H32Br2S2.C28H34S2/c1-5-9-11-19(7-3)13-15-21-23-17-25(29)32-28(23)22(24-18-26(30)31-27(21)24)16-14-20(8-4)12-10-6-2;1-5-9-11-21(7-3)13-15-23-25-17-19-30-28(25)24(26-18-20-29-27(23)26)16-14-22(8-4)12-10-6-2/h17-20H,5-12H2,1-4H3;17-22H,5-12H2,1-4H3
InChIKeyUCHZFLWKLHZZSF-UHFFFAOYSA-N
MW1027.22 g/mol
LogP20.03
Rot. Bonds16

About 4,8-bis(3-ethylhept-1-ynyl)thieno[2,3-f][1]benzothiole;2,6-dibromo-4,8-bis(3-ethylhept-1-ynyl)thieno[2,3-f][1]benzothiole

4,8-bis(3-ethylhept-1-ynyl)thieno[2,3-f][1]benzothiole;2,6-dibromo-4,8-bis(3-ethylhept-1-ynyl)thieno[2,3-f][1]benzothiole (PubChem CID 161052505) has the molecular formula C56H66Br2S4 and a molecular weight of 1027.22 g/mol. Its IUPAC name is 4,8-bis(3-ethylhept-1-ynyl)thieno[2,3-f][1]benzothiole;2,6-dibromo-4,8-bis(3-ethylhept-1-ynyl)thieno[2,3-f][1]benzothiole.

Molecular Properties

Compound Name4,8-bis(3-ethylhept-1-ynyl)thieno[2,3-f][1]benzothiole;2,6-dibromo-4,8-bis(3-ethylhept-1-ynyl)thieno[2,3-f][1]benzothiole
PubChem CID161052505
Molecular FormulaC56H66Br2S4
Molecular Weight1027.22 g/mol
Exact Mass1024.24
IUPAC Name4,8-bis(3-ethylhept-1-ynyl)thieno[2,3-f][1]benzothiole;2,6-dibromo-4,8-bis(3-ethylhept-1-ynyl)thieno[2,3-f][1]benzothiole
SMILESCCCCC(C#Cc1c2cc(Br)sc2c(C#CC(CC)CCCC)c2cc(Br)sc12)CC.CCCCC(C#Cc1c2ccsc2c(C#CC(CC)CCCC)c2ccsc12)CC
InChIInChI=1S/C28H32Br2S2.C28H34S2/c1-5-9-11-19(7-3)13-15-21-23-17-25(29)32-28(23)22(24-18-26(30)31-27(21)24)16-14-20(8-4)12-10-6-2;1-5-9-11-21(7-3)13-15-23-25-17-19-30-28(25)24(26-18-20-29-27(23)26)16-14-22(8-4)12-10-6-2/h17-20H,5-12H2,1-4H3;17-22H,5-12H2,1-4H3
InChIKeyUCHZFLWKLHZZSF-UHFFFAOYSA-N
XLogP20.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.22
LogP ≤ 520.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,8-bis(3-ethylhept-1-ynyl)thieno[2,3-f][1]benzothiole;2,6-dibromo-4,8-bis(3-ethylhept-1-ynyl)thieno[2,3-f][1]benzothiole with MolForge

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Related Compounds

1,1'-[4,8-Bis[5-(2-hexyldecyl)-2-thienyl]benzo[1,2-b:4,5-b']dithiophene-2,6-diyl]bis[1,1,1-trimethylstannane]
CID 87426092
4,8-Bis[5-(2-ethylhexyl)thiophen-2-yl]-2,6-bis(trimethylstannyl)benzo[1,2-b:4,5-b']dithiophene
CID 90187248
4,8-Bis(5-(2-ethylhexyl)-4-fluorothiophen-2-yl)benzo[1,2-b:4,5-b']dithiophene
CID 139594104
1,1'-[4,8-Bis[5-(dodecylthio)-2-thienyl]benzo[1,2-b:4,5-b']dithiophene-2,6-diyl]bis[1,1,1-trimethylstannane]
CID 139034053
14,15-Dipropyl-7,12,17,22-tetrathiaheptacyclo[14.10.0.02,13.03,11.04,8.018,26.021,25]hexacosa-1(16),2(13),3(11),4(8),5,9,14,18(26),19,21(25),23-undecaene
CID 11974263
14-Butyl-7,12,17,22-tetrathiaheptacyclo[14.10.0.02,13.03,11.04,8.018,26.021,25]hexacosa-1(16),2(13),3(11),4(8),5,9,14,18(26),19,21(25),23-undecaene
CID 12194158
4,8-Didodecyl-2,6-bis(3-methylthiophen-2-yl)thieno[2,3-f][1]benzothiole
CID 57777159
2,6-Dibromo-4,8-didodecylbenzo[1,2-b:4,5-b']dithiophene
CID 57777163
4,8-Dihexyl-2,6-bis(3-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiole
CID 66870438
2,6-Dibromo-4,8-dihexylbenzo[1,2-b:4,5-b']dithiophene
CID 66870778
4,8-Bis(5-(2-ethylhexyl)thiophen-2-yl)benzo[1,2-b:4,5-b']dithiophene
CID 101543021
4,8-Bis(4,5-dihexylthiophen-2-yl)benzo[1,2-b:4,5-b']dithiophene
CID 102525236

Frequently Asked Questions

What is the IUPAC name of 4,8-bis(3-ethylhept-1-ynyl)thieno[2,3-f][1]benzothiole;2,6-dibromo-4,8-bis(3-ethylhept-1-ynyl)thieno[2,3-f][1]benzothiole?
The IUPAC name of 4,8-bis(3-ethylhept-1-ynyl)thieno[2,3-f][1]benzothiole;2,6-dibromo-4,8-bis(3-ethylhept-1-ynyl)thieno[2,3-f][1]benzothiole (CID 161052505) is 4,8-bis(3-ethylhept-1-ynyl)thieno[2,3-f][1]benzothiole;2,6-dibromo-4,8-bis(3-ethylhept-1-ynyl)thieno[2,3-f][1]benzothiole.
What is the SMILES notation for 4,8-bis(3-ethylhept-1-ynyl)thieno[2,3-f][1]benzothiole;2,6-dibromo-4,8-bis(3-ethylhept-1-ynyl)thieno[2,3-f][1]benzothiole?
The canonical SMILES for 4,8-bis(3-ethylhept-1-ynyl)thieno[2,3-f][1]benzothiole;2,6-dibromo-4,8-bis(3-ethylhept-1-ynyl)thieno[2,3-f][1]benzothiole is CCCCC(C#Cc1c2cc(Br)sc2c(C#CC(CC)CCCC)c2cc(Br)sc12)CC.CCCCC(C#Cc1c2ccsc2c(C#CC(CC)CCCC)c2ccsc12)CC.
What is the InChIKey of 4,8-bis(3-ethylhept-1-ynyl)thieno[2,3-f][1]benzothiole;2,6-dibromo-4,8-bis(3-ethylhept-1-ynyl)thieno[2,3-f][1]benzothiole?
The InChIKey is UCHZFLWKLHZZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Br2S2.C28H34S2/c1-5-9-11-19(7-3)13-15-21-23-17-25(29)32-28(23)22(24-18-26(30)31-27(21)24)16-14-20(8-4)12-10-6-2;1-5-9-11-21(7-3)13-15-23-25-17-19-30-28(25)24(26-18-20-29-27(23)26)16-14-22(8-4)12-10-6-2/h17-20H,5-12H2,1-4H3;17-22H,5-12H2,1-4H3.
What are the key properties of 4,8-bis(3-ethylhept-1-ynyl)thieno[2,3-f][1]benzothiole;2,6-dibromo-4,8-bis(3-ethylhept-1-ynyl)thieno[2,3-f][1]benzothiole?
4,8-bis(3-ethylhept-1-ynyl)thieno[2,3-f][1]benzothiole;2,6-dibromo-4,8-bis(3-ethylhept-1-ynyl)thieno[2,3-f][1]benzothiole has a molecular weight of 1027.22 g/mol, XLogP of 20.03, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis(3-ethylhept-1-ynyl)thieno[2,3-f][1]benzothiole;2,6-dibromo-4,8-bis(3-ethylhept-1-ynyl)thieno[2,3-f][1]benzothiole is sourced from PubChem (CID 161052505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).