2-[9,9-diethyl-7-[4-(2-trimethylsilylethynyl)-1,3-benzothiazol-2-yl]fluoren-2-yl]ethynyl-trimethylsilane

C34H37NSSi2 — CID 172770583

IUPAC2-[9,9-diethyl-7-[4-(2-trimethylsilylethynyl)-1,3-benzothiazol-2-yl]fluoren-2-yl]ethynyl-trimethylsilane
SMILESCCC1(CC)c2cc(C#C[Si](C)(C)C)ccc2-c2ccc(-c3nc4c(C#C[Si](C)(C)C)cccc4s3)cc21
InChIInChI=1S/C34H37NSSi2/c1-9-34(10-2)29-22-24(18-20-37(3,4)5)14-16-27(29)28-17-15-26(23-30(28)34)33-35-32-25(19-21-38(6,7)8)12-11-13-31(32)36-33/h11-17,22-23H,9-10H2,1-8H3
InChIKeyMWYQMUSIAGUWFF-UHFFFAOYSA-N
MW547.92 g/mol
LogP9.51
Rot. Bonds3

About 2-[9,9-diethyl-7-[4-(2-trimethylsilylethynyl)-1,3-benzothiazol-2-yl]fluoren-2-yl]ethynyl-trimethylsilane

2-[9,9-diethyl-7-[4-(2-trimethylsilylethynyl)-1,3-benzothiazol-2-yl]fluoren-2-yl]ethynyl-trimethylsilane (PubChem CID 172770583) has the molecular formula C34H37NSSi2 and a molecular weight of 547.92 g/mol. Its IUPAC name is 2-[9,9-diethyl-7-[4-(2-trimethylsilylethynyl)-1,3-benzothiazol-2-yl]fluoren-2-yl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[9,9-diethyl-7-[4-(2-trimethylsilylethynyl)-1,3-benzothiazol-2-yl]fluoren-2-yl]ethynyl-trimethylsilane
PubChem CID172770583
Molecular FormulaC34H37NSSi2
Molecular Weight547.92 g/mol
Exact Mass547.22
IUPAC Name2-[9,9-diethyl-7-[4-(2-trimethylsilylethynyl)-1,3-benzothiazol-2-yl]fluoren-2-yl]ethynyl-trimethylsilane
SMILESCCC1(CC)c2cc(C#C[Si](C)(C)C)ccc2-c2ccc(-c3nc4c(C#C[Si](C)(C)C)cccc4s3)cc21
InChIInChI=1S/C34H37NSSi2/c1-9-34(10-2)29-22-24(18-20-37(3,4)5)14-16-27(29)28-17-15-26(23-30(28)34)33-35-32-25(19-21-38(6,7)8)12-11-13-31(32)36-33/h11-17,22-23H,9-10H2,1-8H3
InChIKeyMWYQMUSIAGUWFF-UHFFFAOYSA-N
XLogP9.51
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.92
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(9,9-diethyl-7-ethynylfluoren-2-yl)-6-ethynyl-1,3-benzothiazole;bis(gold(1+));bis(trimethylphosphanium)
CID 156628173
7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-amine
CID 18368918
2-[7-[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]piperazin-1-yl]-9,9-diethylfluoren-2-yl]-1,3-benzothiazole
CID 135336264
7-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)-9,9-diethyl-N-(2-methylphenyl)fluoren-2-amine
CID 140935185
trimethyl-[2-[7'-(2-trimethylsilylethynyl)-9,9'-spirobi[fluorene]-2'-yl]ethynyl]silane
CID 22020070
2-[4-[4-[2-[7-[2-(7-ethynyl-9,9-dihexylfluoren-2-yl)ethynyl]-9,9-dihexylfluoren-2-yl]ethynyl]phenyl]phenyl]ethynyl-trimethylsilane
CID 23730790
2-[22-(1,3-benzothiazol-2-yl)-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-1,3-benzothiazole
CID 59413419
2-[9,9-bis(6-bromohexyl)-8-[7-(2-trimethylsilylethynyl)-1,2,3-benzothiadiazol-4-yl]fluoren-2-yl]ethynyl-trimethylsilane
CID 86682212
N-[4-[9,9-dioctyl-7-(2-trimethylsilylethynyl)fluoren-2-yl]phenyl]-4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]aniline
CID 153392981
3-[4-[7-(6-butyl-1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]phenyl]pentan-3-amine
CID 143584898
2-[4-[(E)-2-[7-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]-9,9-didecylfluoren-2-yl]ethenyl]phenyl]-1,3-benzothiazole
CID 101358200
2,7-bis[7-(9,9-diethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene;2-(9,9-diethylfluoren-2-yl)-7-[7-(9,9-dimethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]-9,9-diethylfluorene;2-(9,9-diethylfluoren-2-yl)-7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-diethylfluorene;2-(9,9-diethylfluoren-2-yl)-7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 160707659

Frequently Asked Questions

What is the IUPAC name of 2-[9,9-diethyl-7-[4-(2-trimethylsilylethynyl)-1,3-benzothiazol-2-yl]fluoren-2-yl]ethynyl-trimethylsilane?
The IUPAC name of 2-[9,9-diethyl-7-[4-(2-trimethylsilylethynyl)-1,3-benzothiazol-2-yl]fluoren-2-yl]ethynyl-trimethylsilane (CID 172770583) is 2-[9,9-diethyl-7-[4-(2-trimethylsilylethynyl)-1,3-benzothiazol-2-yl]fluoren-2-yl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[9,9-diethyl-7-[4-(2-trimethylsilylethynyl)-1,3-benzothiazol-2-yl]fluoren-2-yl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[9,9-diethyl-7-[4-(2-trimethylsilylethynyl)-1,3-benzothiazol-2-yl]fluoren-2-yl]ethynyl-trimethylsilane is CCC1(CC)c2cc(C#C[Si](C)(C)C)ccc2-c2ccc(-c3nc4c(C#C[Si](C)(C)C)cccc4s3)cc21.
What is the InChIKey of 2-[9,9-diethyl-7-[4-(2-trimethylsilylethynyl)-1,3-benzothiazol-2-yl]fluoren-2-yl]ethynyl-trimethylsilane?
The InChIKey is MWYQMUSIAGUWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NSSi2/c1-9-34(10-2)29-22-24(18-20-37(3,4)5)14-16-27(29)28-17-15-26(23-30(28)34)33-35-32-25(19-21-38(6,7)8)12-11-13-31(32)36-33/h11-17,22-23H,9-10H2,1-8H3.
What are the key properties of 2-[9,9-diethyl-7-[4-(2-trimethylsilylethynyl)-1,3-benzothiazol-2-yl]fluoren-2-yl]ethynyl-trimethylsilane?
2-[9,9-diethyl-7-[4-(2-trimethylsilylethynyl)-1,3-benzothiazol-2-yl]fluoren-2-yl]ethynyl-trimethylsilane has a molecular weight of 547.92 g/mol, XLogP of 9.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,9-diethyl-7-[4-(2-trimethylsilylethynyl)-1,3-benzothiazol-2-yl]fluoren-2-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 172770583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).