2-[2,8-ditert-butyl-12-(2-trimethylsilylethynyl)indeno[1,2-b]fluoren-6-yl]ethynyl-trimethylsilane

C38H44Si2 — CID 122385759

IUPAC2-[2,8-ditert-butyl-12-(2-trimethylsilylethynyl)indeno[1,2-b]fluoren-6-yl]ethynyl-trimethylsilane
SMILESCC(C)(C)c1ccc2c(c1)=C(C#C[Si](C)(C)C)c1cc3c(cc1=2)C(C#C[Si](C)(C)C)=c1cc(C(C)(C)C)ccc1=3
InChIInChI=1S/C38H44Si2/c1-37(2,3)25-13-15-27-31(21-25)29(17-19-39(7,8)9)35-24-34-28-16-14-26(38(4,5)6)22-32(28)30(18-20-40(10,11)12)36(34)23-33(27)35/h13-16,21-24H,1-12H3
InChIKeyFXVRXERHAFROQA-UHFFFAOYSA-N
MW556.94 g/mol
LogP7.64
Rot. Bonds

About 2-[2,8-ditert-butyl-12-(2-trimethylsilylethynyl)indeno[1,2-b]fluoren-6-yl]ethynyl-trimethylsilane

2-[2,8-ditert-butyl-12-(2-trimethylsilylethynyl)indeno[1,2-b]fluoren-6-yl]ethynyl-trimethylsilane (PubChem CID 122385759) has the molecular formula C38H44Si2 and a molecular weight of 556.94 g/mol. Its IUPAC name is 2-[2,8-ditert-butyl-12-(2-trimethylsilylethynyl)indeno[1,2-b]fluoren-6-yl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[2,8-ditert-butyl-12-(2-trimethylsilylethynyl)indeno[1,2-b]fluoren-6-yl]ethynyl-trimethylsilane
PubChem CID122385759
Molecular FormulaC38H44Si2
Molecular Weight556.94 g/mol
Exact Mass556.30
IUPAC Name2-[2,8-ditert-butyl-12-(2-trimethylsilylethynyl)indeno[1,2-b]fluoren-6-yl]ethynyl-trimethylsilane
SMILESCC(C)(C)c1ccc2c(c1)=C(C#C[Si](C)(C)C)c1cc3c(cc1=2)C(C#C[Si](C)(C)C)=c1cc(C(C)(C)C)ccc1=3
InChIInChI=1S/C38H44Si2/c1-37(2,3)25-13-15-27-31(21-25)29(17-19-39(7,8)9)35-24-34-28-16-14-26(38(4,5)6)22-32(28)30(18-20-40(10,11)12)36(34)23-33(27)35/h13-16,21-24H,1-12H3
InChIKeyFXVRXERHAFROQA-UHFFFAOYSA-N
XLogP7.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.94
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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-[2,8-ditert-butyl-12-(2-trimethylsilylethynyl)indeno[1,2-b]fluoren-6-yl]ethynyl-trimethylsilane?
The IUPAC name of 2-[2,8-ditert-butyl-12-(2-trimethylsilylethynyl)indeno[1,2-b]fluoren-6-yl]ethynyl-trimethylsilane (CID 122385759) is 2-[2,8-ditert-butyl-12-(2-trimethylsilylethynyl)indeno[1,2-b]fluoren-6-yl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[2,8-ditert-butyl-12-(2-trimethylsilylethynyl)indeno[1,2-b]fluoren-6-yl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[2,8-ditert-butyl-12-(2-trimethylsilylethynyl)indeno[1,2-b]fluoren-6-yl]ethynyl-trimethylsilane is CC(C)(C)c1ccc2c(c1)=C(C#C[Si](C)(C)C)c1cc3c(cc1=2)C(C#C[Si](C)(C)C)=c1cc(C(C)(C)C)ccc1=3.
What is the InChIKey of 2-[2,8-ditert-butyl-12-(2-trimethylsilylethynyl)indeno[1,2-b]fluoren-6-yl]ethynyl-trimethylsilane?
The InChIKey is FXVRXERHAFROQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44Si2/c1-37(2,3)25-13-15-27-31(21-25)29(17-19-39(7,8)9)35-24-34-28-16-14-26(38(4,5)6)22-32(28)30(18-20-40(10,11)12)36(34)23-33(27)35/h13-16,21-24H,1-12H3.
What are the key properties of 2-[2,8-ditert-butyl-12-(2-trimethylsilylethynyl)indeno[1,2-b]fluoren-6-yl]ethynyl-trimethylsilane?
2-[2,8-ditert-butyl-12-(2-trimethylsilylethynyl)indeno[1,2-b]fluoren-6-yl]ethynyl-trimethylsilane has a molecular weight of 556.94 g/mol, XLogP of 7.64, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,8-ditert-butyl-12-(2-trimethylsilylethynyl)indeno[1,2-b]fluoren-6-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 122385759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).