2-[2,6-bis(2,3,4,5,6-pentafluorophenyl)-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane

C44H44F10S2Si2 — CID 139038787

IUPAC2-[2,6-bis(2,3,4,5,6-pentafluorophenyl)-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1c2cc(-c3c(F)c(F)c(F)c(F)c3F)sc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc(-c3c(F)c(F)c(F)c(F)c3F)sc12)(C(C)C)C(C)C
InChIInChI=1S/C44H44F10S2Si2/c1-19(2)57(20(3)4,21(5)6)15-13-25-27-17-29(31-33(45)37(49)41(53)38(50)34(31)46)56-44(27)26(14-16-58(22(7)8,23(9)10)24(11)12)28-18-30(55-43(25)28)32-35(47)39(51)42(54)40(52)36(32)48/h17-24H,1-12H3
InChIKeyOEKHSJOPLBFBQF-UHFFFAOYSA-N
MW883.12 g/mol
LogP15.98
Rot. Bonds8

About 2-[2,6-bis(2,3,4,5,6-pentafluorophenyl)-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane

2-[2,6-bis(2,3,4,5,6-pentafluorophenyl)-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane (PubChem CID 139038787) has the molecular formula C44H44F10S2Si2 and a molecular weight of 883.12 g/mol. Its IUPAC name is 2-[2,6-bis(2,3,4,5,6-pentafluorophenyl)-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-[2,6-bis(2,3,4,5,6-pentafluorophenyl)-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane
PubChem CID139038787
Molecular FormulaC44H44F10S2Si2
Molecular Weight883.12 g/mol
Exact Mass882.23
IUPAC Name2-[2,6-bis(2,3,4,5,6-pentafluorophenyl)-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1c2cc(-c3c(F)c(F)c(F)c(F)c3F)sc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc(-c3c(F)c(F)c(F)c(F)c3F)sc12)(C(C)C)C(C)C
InChIInChI=1S/C44H44F10S2Si2/c1-19(2)57(20(3)4,21(5)6)15-13-25-27-17-29(31-33(45)37(49)41(53)38(50)34(31)46)56-44(27)26(14-16-58(22(7)8,23(9)10)24(11)12)28-18-30(55-43(25)28)32-35(47)39(51)42(54)40(52)36(32)48/h17-24H,1-12H3
InChIKeyOEKHSJOPLBFBQF-UHFFFAOYSA-N
XLogP15.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.12
LogP ≤ 515.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(2,3,4,5,6-pentafluorophenyl)-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane?
The IUPAC name of 2-[2,6-bis(2,3,4,5,6-pentafluorophenyl)-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane (CID 139038787) is 2-[2,6-bis(2,3,4,5,6-pentafluorophenyl)-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 2-[2,6-bis(2,3,4,5,6-pentafluorophenyl)-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 2-[2,6-bis(2,3,4,5,6-pentafluorophenyl)-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane is CC(C)[Si](C#Cc1c2cc(-c3c(F)c(F)c(F)c(F)c3F)sc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc(-c3c(F)c(F)c(F)c(F)c3F)sc12)(C(C)C)C(C)C.
What is the InChIKey of 2-[2,6-bis(2,3,4,5,6-pentafluorophenyl)-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane?
The InChIKey is OEKHSJOPLBFBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44F10S2Si2/c1-19(2)57(20(3)4,21(5)6)15-13-25-27-17-29(31-33(45)37(49)41(53)38(50)34(31)46)56-44(27)26(14-16-58(22(7)8,23(9)10)24(11)12)28-18-30(55-43(25)28)32-35(47)39(51)42(54)40(52)36(32)48/h17-24H,1-12H3.
What are the key properties of 2-[2,6-bis(2,3,4,5,6-pentafluorophenyl)-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane?
2-[2,6-bis(2,3,4,5,6-pentafluorophenyl)-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 883.12 g/mol, XLogP of 15.98, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis(2,3,4,5,6-pentafluorophenyl)-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 139038787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).