4,6-bis[4-(2-decyltetradecyl)thiophen-2-yl]thieno[3,4-d]thiadiazole

C60H102N2S4 — CID 130318359

IUPAC4,6-bis[4-(2-decyltetradecyl)thiophen-2-yl]thieno[3,4-d]thiadiazole
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)Cc1csc(-c2sc(-c3cc(CC(CCCCCCCCCC)CCCCCCCCCCCC)cs3)c3snnc23)c1
InChIInChI=1S/C60H102N2S4/c1-5-9-13-17-21-25-27-31-35-39-42-51(41-37-33-29-23-19-15-11-7-3)45-53-47-55(63-49-53)58-57-60(66-62-61-57)59(65-58)56-48-54(50-64-56)46-52(43-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h47-52H,5-46H2,1-4H3
InChIKeyFVMMNHIVNYDGHX-UHFFFAOYSA-N
MW979.76 g/mol
LogP23.21
Rot. Bonds46

About 4,6-bis[4-(2-decyltetradecyl)thiophen-2-yl]thieno[3,4-d]thiadiazole

4,6-bis[4-(2-decyltetradecyl)thiophen-2-yl]thieno[3,4-d]thiadiazole (PubChem CID 130318359) has the molecular formula C60H102N2S4 and a molecular weight of 979.76 g/mol. Its IUPAC name is 4,6-bis[4-(2-decyltetradecyl)thiophen-2-yl]thieno[3,4-d]thiadiazole.

Molecular Properties

Compound Name4,6-bis[4-(2-decyltetradecyl)thiophen-2-yl]thieno[3,4-d]thiadiazole
PubChem CID130318359
Molecular FormulaC60H102N2S4
Molecular Weight979.76 g/mol
Exact Mass978.69
IUPAC Name4,6-bis[4-(2-decyltetradecyl)thiophen-2-yl]thieno[3,4-d]thiadiazole
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)Cc1csc(-c2sc(-c3cc(CC(CCCCCCCCCC)CCCCCCCCCCCC)cs3)c3snnc23)c1
InChIInChI=1S/C60H102N2S4/c1-5-9-13-17-21-25-27-31-35-39-42-51(41-37-33-29-23-19-15-11-7-3)45-53-47-55(63-49-53)58-57-60(66-62-61-57)59(65-58)56-48-54(50-64-56)46-52(43-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h47-52H,5-46H2,1-4H3
InChIKeyFVMMNHIVNYDGHX-UHFFFAOYSA-N
XLogP23.21
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.76
LogP ≤ 523.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-decyltetradecyl)thiophen-2-yl]thiadiazolo[5,4-f][1,2,3]benzothiadiazole
CID 129039916
5,8-difluoro-1,3-bis[4-(2-hexyldecyl)thiophen-2-yl]benzo[f][2]benzothiole-4,9-dione
CID 132511034
2,7-bis[4-(2-hexyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole-4,5-dione
CID 164761326
2-bromo-4-(2-decyltetradecyl)thiophene
CID 129019382
5,7-bis[4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione
CID 132933539
5-chloro-4,7-bis[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 140839382
4-nonyl-2-(4-nonylthiophen-2-yl)thiophene
CID 139119009
5-(4-hexylthiophen-2-yl)-2-[5-(4-hexylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole
CID 102412162
CID 160565050
CID 160565050
3-(2-hexyldecyl)thiophene
CID 67456553
4-(2-hexyldecyl)aniline
CID 68751283
4-(4-butylthiophen-2-yl)-11-(4-octylthiophen-2-yl)-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene
CID 130351900

Frequently Asked Questions

What is the IUPAC name of 4,6-bis[4-(2-decyltetradecyl)thiophen-2-yl]thieno[3,4-d]thiadiazole?
The IUPAC name of 4,6-bis[4-(2-decyltetradecyl)thiophen-2-yl]thieno[3,4-d]thiadiazole (CID 130318359) is 4,6-bis[4-(2-decyltetradecyl)thiophen-2-yl]thieno[3,4-d]thiadiazole.
What is the SMILES notation for 4,6-bis[4-(2-decyltetradecyl)thiophen-2-yl]thieno[3,4-d]thiadiazole?
The canonical SMILES for 4,6-bis[4-(2-decyltetradecyl)thiophen-2-yl]thieno[3,4-d]thiadiazole is CCCCCCCCCCCCC(CCCCCCCCCC)Cc1csc(-c2sc(-c3cc(CC(CCCCCCCCCC)CCCCCCCCCCCC)cs3)c3snnc23)c1.
What is the InChIKey of 4,6-bis[4-(2-decyltetradecyl)thiophen-2-yl]thieno[3,4-d]thiadiazole?
The InChIKey is FVMMNHIVNYDGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H102N2S4/c1-5-9-13-17-21-25-27-31-35-39-42-51(41-37-33-29-23-19-15-11-7-3)45-53-47-55(63-49-53)58-57-60(66-62-61-57)59(65-58)56-48-54(50-64-56)46-52(43-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h47-52H,5-46H2,1-4H3.
What are the key properties of 4,6-bis[4-(2-decyltetradecyl)thiophen-2-yl]thieno[3,4-d]thiadiazole?
4,6-bis[4-(2-decyltetradecyl)thiophen-2-yl]thieno[3,4-d]thiadiazole has a molecular weight of 979.76 g/mol, XLogP of 23.21, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[4-(2-decyltetradecyl)thiophen-2-yl]thieno[3,4-d]thiadiazole is sourced from PubChem (CID 130318359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).