4,8-didodecoxy-2,6-bis(2,3,4,5,6-pentafluorophenyl)thieno[2,3-f][1]benzothiole

C46H52F10O2S2 — CID 139038786

IUPAC4,8-didodecoxy-2,6-bis(2,3,4,5,6-pentafluorophenyl)thieno[2,3-f][1]benzothiole
SMILESCCCCCCCCCCCCOc1c2cc(-c3c(F)c(F)c(F)c(F)c3F)sc2c(OCCCCCCCCCCCC)c2cc(-c3c(F)c(F)c(F)c(F)c3F)sc12
InChIInChI=1S/C46H52F10O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-57-43-27-25-29(31-33(47)37(51)41(55)38(52)34(31)48)60-46(27)44(58-24-22-20-18-16-14-12-10-8-6-4-2)28-26-30(59-45(28)43)32-35(49)39(53)42(56)40(54)36(32)50/h25-26H,3-24H2,1-2H3
InChIKeyJAEFEQGPMZXWSU-UHFFFAOYSA-N
MW891.03 g/mol
LogP17.44
Rot. Bonds26

About 4,8-didodecoxy-2,6-bis(2,3,4,5,6-pentafluorophenyl)thieno[2,3-f][1]benzothiole

4,8-didodecoxy-2,6-bis(2,3,4,5,6-pentafluorophenyl)thieno[2,3-f][1]benzothiole (PubChem CID 139038786) has the molecular formula C46H52F10O2S2 and a molecular weight of 891.03 g/mol. Its IUPAC name is 4,8-didodecoxy-2,6-bis(2,3,4,5,6-pentafluorophenyl)thieno[2,3-f][1]benzothiole.

Molecular Properties

Compound Name4,8-didodecoxy-2,6-bis(2,3,4,5,6-pentafluorophenyl)thieno[2,3-f][1]benzothiole
PubChem CID139038786
Molecular FormulaC46H52F10O2S2
Molecular Weight891.03 g/mol
Exact Mass890.32
IUPAC Name4,8-didodecoxy-2,6-bis(2,3,4,5,6-pentafluorophenyl)thieno[2,3-f][1]benzothiole
SMILESCCCCCCCCCCCCOc1c2cc(-c3c(F)c(F)c(F)c(F)c3F)sc2c(OCCCCCCCCCCCC)c2cc(-c3c(F)c(F)c(F)c(F)c3F)sc12
InChIInChI=1S/C46H52F10O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-57-43-27-25-29(31-33(47)37(51)41(55)38(52)34(31)48)60-46(27)44(58-24-22-20-18-16-14-12-10-8-6-4-2)28-26-30(59-45(28)43)32-35(49)39(53)42(56)40(54)36(32)50/h25-26H,3-24H2,1-2H3
InChIKeyJAEFEQGPMZXWSU-UHFFFAOYSA-N
XLogP17.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.03
LogP ≤ 517.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,8-didodecoxy-2,6-bis(2,3,4,5,6-pentafluorophenyl)thieno[2,3-f][1]benzothiole?
The IUPAC name of 4,8-didodecoxy-2,6-bis(2,3,4,5,6-pentafluorophenyl)thieno[2,3-f][1]benzothiole (CID 139038786) is 4,8-didodecoxy-2,6-bis(2,3,4,5,6-pentafluorophenyl)thieno[2,3-f][1]benzothiole.
What is the SMILES notation for 4,8-didodecoxy-2,6-bis(2,3,4,5,6-pentafluorophenyl)thieno[2,3-f][1]benzothiole?
The canonical SMILES for 4,8-didodecoxy-2,6-bis(2,3,4,5,6-pentafluorophenyl)thieno[2,3-f][1]benzothiole is CCCCCCCCCCCCOc1c2cc(-c3c(F)c(F)c(F)c(F)c3F)sc2c(OCCCCCCCCCCCC)c2cc(-c3c(F)c(F)c(F)c(F)c3F)sc12.
What is the InChIKey of 4,8-didodecoxy-2,6-bis(2,3,4,5,6-pentafluorophenyl)thieno[2,3-f][1]benzothiole?
The InChIKey is JAEFEQGPMZXWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52F10O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-57-43-27-25-29(31-33(47)37(51)41(55)38(52)34(31)48)60-46(27)44(58-24-22-20-18-16-14-12-10-8-6-4-2)28-26-30(59-45(28)43)32-35(49)39(53)42(56)40(54)36(32)50/h25-26H,3-24H2,1-2H3.
What are the key properties of 4,8-didodecoxy-2,6-bis(2,3,4,5,6-pentafluorophenyl)thieno[2,3-f][1]benzothiole?
4,8-didodecoxy-2,6-bis(2,3,4,5,6-pentafluorophenyl)thieno[2,3-f][1]benzothiole has a molecular weight of 891.03 g/mol, XLogP of 17.44, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-didodecoxy-2,6-bis(2,3,4,5,6-pentafluorophenyl)thieno[2,3-f][1]benzothiole is sourced from PubChem (CID 139038786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).