2-[9,9-bis(6-bromohexyl)-8-[7-(2-trimethylsilylethynyl)-1,2,3-benzothiadiazol-4-yl]fluoren-2-yl]ethynyl-trimethylsilane

C41H50Br2N2SSi2 — CID 86682212

IUPAC2-[9,9-bis(6-bromohexyl)-8-[7-(2-trimethylsilylethynyl)-1,2,3-benzothiadiazol-4-yl]fluoren-2-yl]ethynyl-trimethylsilane
SMILESC[Si](C)(C)C#Cc1ccc2c(c1)C(CCCCCCBr)(CCCCCCBr)c1c-2cccc1-c1ccc(C#C[Si](C)(C)C)c2snnc12
InChIInChI=1S/C41H50Br2N2SSi2/c1-47(2,3)28-22-31-18-20-33-34-16-15-17-35(36-21-19-32(23-29-48(4,5)6)40-39(36)44-45-46-40)38(34)41(37(33)30-31,24-11-7-9-13-26-42)25-12-8-10-14-27-43/h15-21,30H,7-14,24-27H2,1-6H3
InChIKeySGIMEDVXVUKZMP-UHFFFAOYSA-N
MW818.91 g/mol
LogP12.77
Rot. Bonds13

About 2-[9,9-bis(6-bromohexyl)-8-[7-(2-trimethylsilylethynyl)-1,2,3-benzothiadiazol-4-yl]fluoren-2-yl]ethynyl-trimethylsilane

2-[9,9-bis(6-bromohexyl)-8-[7-(2-trimethylsilylethynyl)-1,2,3-benzothiadiazol-4-yl]fluoren-2-yl]ethynyl-trimethylsilane (PubChem CID 86682212) has the molecular formula C41H50Br2N2SSi2 and a molecular weight of 818.91 g/mol. Its IUPAC name is 2-[9,9-bis(6-bromohexyl)-8-[7-(2-trimethylsilylethynyl)-1,2,3-benzothiadiazol-4-yl]fluoren-2-yl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[9,9-bis(6-bromohexyl)-8-[7-(2-trimethylsilylethynyl)-1,2,3-benzothiadiazol-4-yl]fluoren-2-yl]ethynyl-trimethylsilane
PubChem CID86682212
Molecular FormulaC41H50Br2N2SSi2
Molecular Weight818.91 g/mol
Exact Mass816.16
IUPAC Name2-[9,9-bis(6-bromohexyl)-8-[7-(2-trimethylsilylethynyl)-1,2,3-benzothiadiazol-4-yl]fluoren-2-yl]ethynyl-trimethylsilane
SMILESC[Si](C)(C)C#Cc1ccc2c(c1)C(CCCCCCBr)(CCCCCCBr)c1c-2cccc1-c1ccc(C#C[Si](C)(C)C)c2snnc12
InChIInChI=1S/C41H50Br2N2SSi2/c1-47(2,3)28-22-31-18-20-33-34-16-15-17-35(36-21-19-32(23-29-48(4,5)6)40-39(36)44-45-46-40)38(34)41(37(33)30-31,24-11-7-9-13-26-42)25-12-8-10-14-27-43/h15-21,30H,7-14,24-27H2,1-6H3
InChIKeySGIMEDVXVUKZMP-UHFFFAOYSA-N
XLogP12.77
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.91
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-[9,9-bis(6-bromohexyl)-8-[7-(2-trimethylsilylethynyl)-1,2,3-benzothiadiazol-4-yl]fluoren-2-yl]ethynyl-trimethylsilane?
The IUPAC name of 2-[9,9-bis(6-bromohexyl)-8-[7-(2-trimethylsilylethynyl)-1,2,3-benzothiadiazol-4-yl]fluoren-2-yl]ethynyl-trimethylsilane (CID 86682212) is 2-[9,9-bis(6-bromohexyl)-8-[7-(2-trimethylsilylethynyl)-1,2,3-benzothiadiazol-4-yl]fluoren-2-yl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[9,9-bis(6-bromohexyl)-8-[7-(2-trimethylsilylethynyl)-1,2,3-benzothiadiazol-4-yl]fluoren-2-yl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[9,9-bis(6-bromohexyl)-8-[7-(2-trimethylsilylethynyl)-1,2,3-benzothiadiazol-4-yl]fluoren-2-yl]ethynyl-trimethylsilane is C[Si](C)(C)C#Cc1ccc2c(c1)C(CCCCCCBr)(CCCCCCBr)c1c-2cccc1-c1ccc(C#C[Si](C)(C)C)c2snnc12.
What is the InChIKey of 2-[9,9-bis(6-bromohexyl)-8-[7-(2-trimethylsilylethynyl)-1,2,3-benzothiadiazol-4-yl]fluoren-2-yl]ethynyl-trimethylsilane?
The InChIKey is SGIMEDVXVUKZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50Br2N2SSi2/c1-47(2,3)28-22-31-18-20-33-34-16-15-17-35(36-21-19-32(23-29-48(4,5)6)40-39(36)44-45-46-40)38(34)41(37(33)30-31,24-11-7-9-13-26-42)25-12-8-10-14-27-43/h15-21,30H,7-14,24-27H2,1-6H3.
What are the key properties of 2-[9,9-bis(6-bromohexyl)-8-[7-(2-trimethylsilylethynyl)-1,2,3-benzothiadiazol-4-yl]fluoren-2-yl]ethynyl-trimethylsilane?
2-[9,9-bis(6-bromohexyl)-8-[7-(2-trimethylsilylethynyl)-1,2,3-benzothiadiazol-4-yl]fluoren-2-yl]ethynyl-trimethylsilane has a molecular weight of 818.91 g/mol, XLogP of 12.77, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,9-bis(6-bromohexyl)-8-[7-(2-trimethylsilylethynyl)-1,2,3-benzothiadiazol-4-yl]fluoren-2-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 86682212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).