5,12-bis(5-octylpentadecyl)-4,11-dithiophen-2-yl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene;methane

C65H104S6 — CID 159864957

IUPAC5,12-bis(5-octylpentadecyl)-4,11-dithiophen-2-yl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene;methane
SMILESC.CCCCCCCCCCC(CCCCCCCC)CCCCc1c(-c2cccs2)sc2c1sc1c3sc(-c4cccs4)c(CCCCC(CCCCCCCC)CCCCCCCCCC)c3sc21
InChIInChI=1S/C64H100S6.CH4/c1-5-9-13-17-21-23-27-31-41-51(39-29-25-19-15-11-7-3)43-33-35-45-53-57(55-47-37-49-65-55)67-61-59(53)69-64-62-60(70-63(61)64)54(58(68-62)56-48-38-50-66-56)46-36-34-44-52(40-30-26-20-16-12-8-4)42-32-28-24-22-18-14-10-6-2;/h37-38,47-52H,5-36,39-46H2,1-4H3;1H4
InChIKeyNRPRHUTWDFFOAB-UHFFFAOYSA-N
MW1077.95 g/mol
LogP26.71
Rot. Bonds44

About 5,12-bis(5-octylpentadecyl)-4,11-dithiophen-2-yl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene;methane

5,12-bis(5-octylpentadecyl)-4,11-dithiophen-2-yl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene;methane (PubChem CID 159864957) has the molecular formula C65H104S6 and a molecular weight of 1077.95 g/mol. Its IUPAC name is 5,12-bis(5-octylpentadecyl)-4,11-dithiophen-2-yl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene;methane.

Molecular Properties

Compound Name5,12-bis(5-octylpentadecyl)-4,11-dithiophen-2-yl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene;methane
PubChem CID159864957
Molecular FormulaC65H104S6
Molecular Weight1077.95 g/mol
Exact Mass1076.65
IUPAC Name5,12-bis(5-octylpentadecyl)-4,11-dithiophen-2-yl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene;methane
SMILESC.CCCCCCCCCCC(CCCCCCCC)CCCCc1c(-c2cccs2)sc2c1sc1c3sc(-c4cccs4)c(CCCCC(CCCCCCCC)CCCCCCCCCC)c3sc21
InChIInChI=1S/C64H100S6.CH4/c1-5-9-13-17-21-23-27-31-41-51(39-29-25-19-15-11-7-3)43-33-35-45-53-57(55-47-37-49-65-55)67-61-59(53)69-64-62-60(70-63(61)64)54(58(68-62)56-48-38-50-66-56)46-36-34-44-52(40-30-26-20-16-12-8-4)42-32-28-24-22-18-14-10-6-2;/h37-38,47-52H,5-36,39-46H2,1-4H3;1H4
InChIKeyNRPRHUTWDFFOAB-UHFFFAOYSA-N
XLogP26.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001077.95
LogP ≤ 526.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5,12-bis(5-octylpentadecyl)-4,11-dithiophen-2-yl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene;methane with MolForge

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Related Compounds

4-[5-[14-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-5,15-dihexyl-3,7,10,13,17-pentathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 102335630
2-[5-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,4-dioctyl-5-thiophen-2-ylthiophene
CID 59188449
3-decyl-5-(4-decyl-5-thiophen-2-ylthiophen-2-yl)-2-thiophen-2-ylthiophene
CID 15363325
2,3-didecyl-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophene
CID 54105349
2-(2-hexyldecyl)-5-(2-thiophen-2-ylthiophen-3-yl)thiophene
CID 132553170
5-(2-hexyldecyl)-1,3-dithiophen-2-ylthieno[3,4-c]pyrrole-4,6-dione
CID 142734903
4-nonyl-2-(4-nonyl-5-thiophen-2-yl-1,3-thiazol-2-yl)-5-thiophen-2-yl-1,3-thiazole
CID 101449342
3,4-dihexyl-2-[5-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 90025368
[3-dodecyl-5-[11-(4-dodecyl-5-trimethylstannylthiophen-2-yl)-5,12-di(heptadecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-trimethylstannane
CID 140732763
1-(3-hexylthiophen-2-yl)-3-thiophen-2-yl-2-benzothiophene
CID 10667631
3-hexyl-5-phenyl-2-thiophen-2-ylthiophene
CID 132551010
2-(2-butyloctyl)thiophene
CID 66609412

Frequently Asked Questions

What is the IUPAC name of 5,12-bis(5-octylpentadecyl)-4,11-dithiophen-2-yl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene;methane?
The IUPAC name of 5,12-bis(5-octylpentadecyl)-4,11-dithiophen-2-yl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene;methane (CID 159864957) is 5,12-bis(5-octylpentadecyl)-4,11-dithiophen-2-yl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene;methane.
What is the SMILES notation for 5,12-bis(5-octylpentadecyl)-4,11-dithiophen-2-yl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene;methane?
The canonical SMILES for 5,12-bis(5-octylpentadecyl)-4,11-dithiophen-2-yl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene;methane is C.CCCCCCCCCCC(CCCCCCCC)CCCCc1c(-c2cccs2)sc2c1sc1c3sc(-c4cccs4)c(CCCCC(CCCCCCCC)CCCCCCCCCC)c3sc21.
What is the InChIKey of 5,12-bis(5-octylpentadecyl)-4,11-dithiophen-2-yl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene;methane?
The InChIKey is NRPRHUTWDFFOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H100S6.CH4/c1-5-9-13-17-21-23-27-31-41-51(39-29-25-19-15-11-7-3)43-33-35-45-53-57(55-47-37-49-65-55)67-61-59(53)69-64-62-60(70-63(61)64)54(58(68-62)56-48-38-50-66-56)46-36-34-44-52(40-30-26-20-16-12-8-4)42-32-28-24-22-18-14-10-6-2;/h37-38,47-52H,5-36,39-46H2,1-4H3;1H4.
What are the key properties of 5,12-bis(5-octylpentadecyl)-4,11-dithiophen-2-yl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene;methane?
5,12-bis(5-octylpentadecyl)-4,11-dithiophen-2-yl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene;methane has a molecular weight of 1077.95 g/mol, XLogP of 26.71, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-bis(5-octylpentadecyl)-4,11-dithiophen-2-yl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene;methane is sourced from PubChem (CID 159864957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).