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

C46H44F14S2Si2 — CID 139038788

IUPAC2-[2,6-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-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(C(F)(F)F)c(F)c3F)sc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc(-c3c(F)c(F)c(C(F)(F)F)c(F)c3F)sc12)(C(C)C)C(C)C
InChIInChI=1S/C46H44F14S2Si2/c1-19(2)63(20(3)4,21(5)6)15-13-25-27-17-29(31-35(47)39(51)33(45(55,56)57)40(52)36(31)48)62-44(27)26(14-16-64(22(7)8,23(9)10)24(11)12)28-18-30(61-43(25)28)32-37(49)41(53)34(46(58,59)60)42(54)38(32)50/h17-24H,1-12H3
InChIKeyPUIXFLHYEFFZSI-UHFFFAOYSA-N
MW983.14 g/mol
LogP17.74
Rot. Bonds8

About 2-[2,6-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-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[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane (PubChem CID 139038788) has the molecular formula C46H44F14S2Si2 and a molecular weight of 983.14 g/mol. Its IUPAC name is 2-[2,6-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-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[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane
PubChem CID139038788
Molecular FormulaC46H44F14S2Si2
Molecular Weight983.14 g/mol
Exact Mass982.22
IUPAC Name2-[2,6-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-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(C(F)(F)F)c(F)c3F)sc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc(-c3c(F)c(F)c(C(F)(F)F)c(F)c3F)sc12)(C(C)C)C(C)C
InChIInChI=1S/C46H44F14S2Si2/c1-19(2)63(20(3)4,21(5)6)15-13-25-27-17-29(31-35(47)39(51)33(45(55,56)57)40(52)36(31)48)62-44(27)26(14-16-64(22(7)8,23(9)10)24(11)12)28-18-30(61-43(25)28)32-37(49)41(53)34(46(58,59)60)42(54)38(32)50/h17-24H,1-12H3
InChIKeyPUIXFLHYEFFZSI-UHFFFAOYSA-N
XLogP17.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.14
LogP ≤ 517.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-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[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane (CID 139038788) is 2-[2,6-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-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[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-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[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-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(C(F)(F)F)c(F)c3F)sc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc(-c3c(F)c(F)c(C(F)(F)F)c(F)c3F)sc12)(C(C)C)C(C)C.
What is the InChIKey of 2-[2,6-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane?
The InChIKey is PUIXFLHYEFFZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44F14S2Si2/c1-19(2)63(20(3)4,21(5)6)15-13-25-27-17-29(31-35(47)39(51)33(45(55,56)57)40(52)36(31)48)62-44(27)26(14-16-64(22(7)8,23(9)10)24(11)12)28-18-30(61-43(25)28)32-37(49)41(53)34(46(58,59)60)42(54)38(32)50/h17-24H,1-12H3.
What are the key properties of 2-[2,6-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-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[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-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 983.14 g/mol, XLogP of 17.74, 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[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-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 139038788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).