2-[1-(1-adamantyl)-2-phenyl-2-adamantyl]ethynyl-trimethylsilane

C31H42Si — CID 68811575

IUPAC2-[1-(1-adamantyl)-2-phenyl-2-adamantyl]ethynyl-trimethylsilane
SMILESC[Si](C)(C)C#CC1(c2ccccc2)C2CC3CC(C2)CC1(C12CC4CC(CC(C4)C1)C2)C3
InChIInChI=1S/C31H42Si/c1-32(2,3)10-9-31(27-7-5-4-6-8-27)28-15-25-14-26(16-28)21-30(31,20-25)29-17-22-11-23(18-29)13-24(12-22)19-29/h4-8,22-26,28H,11-21H2,1-3H3
InChIKeyAXQBCKOJBXETFK-UHFFFAOYSA-N
MW442.76 g/mol
LogP7.85
Rot. Bonds2

About 2-[1-(1-adamantyl)-2-phenyl-2-adamantyl]ethynyl-trimethylsilane

2-[1-(1-adamantyl)-2-phenyl-2-adamantyl]ethynyl-trimethylsilane (PubChem CID 68811575) has the molecular formula C31H42Si and a molecular weight of 442.76 g/mol. Its IUPAC name is 2-[1-(1-adamantyl)-2-phenyl-2-adamantyl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[1-(1-adamantyl)-2-phenyl-2-adamantyl]ethynyl-trimethylsilane
PubChem CID68811575
Molecular FormulaC31H42Si
Molecular Weight442.76 g/mol
Exact Mass442.31
IUPAC Name2-[1-(1-adamantyl)-2-phenyl-2-adamantyl]ethynyl-trimethylsilane
SMILESC[Si](C)(C)C#CC1(c2ccccc2)C2CC3CC(C2)CC1(C12CC4CC(CC(C4)C1)C2)C3
InChIInChI=1S/C31H42Si/c1-32(2,3)10-9-31(27-7-5-4-6-8-27)28-15-25-14-26(16-28)21-30(31,20-25)29-17-22-11-23(18-29)13-24(12-22)19-29/h4-8,22-26,28H,11-21H2,1-3H3
InChIKeyAXQBCKOJBXETFK-UHFFFAOYSA-N
XLogP7.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.76
LogP ≤ 57.85
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-[1-(1-adamantyl)-2-phenyl-2-adamantyl]ethynyl-trimethylsilane?
The IUPAC name of 2-[1-(1-adamantyl)-2-phenyl-2-adamantyl]ethynyl-trimethylsilane (CID 68811575) is 2-[1-(1-adamantyl)-2-phenyl-2-adamantyl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[1-(1-adamantyl)-2-phenyl-2-adamantyl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[1-(1-adamantyl)-2-phenyl-2-adamantyl]ethynyl-trimethylsilane is C[Si](C)(C)C#CC1(c2ccccc2)C2CC3CC(C2)CC1(C12CC4CC(CC(C4)C1)C2)C3.
What is the InChIKey of 2-[1-(1-adamantyl)-2-phenyl-2-adamantyl]ethynyl-trimethylsilane?
The InChIKey is AXQBCKOJBXETFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42Si/c1-32(2,3)10-9-31(27-7-5-4-6-8-27)28-15-25-14-26(16-28)21-30(31,20-25)29-17-22-11-23(18-29)13-24(12-22)19-29/h4-8,22-26,28H,11-21H2,1-3H3.
What are the key properties of 2-[1-(1-adamantyl)-2-phenyl-2-adamantyl]ethynyl-trimethylsilane?
2-[1-(1-adamantyl)-2-phenyl-2-adamantyl]ethynyl-trimethylsilane has a molecular weight of 442.76 g/mol, XLogP of 7.85, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-adamantyl)-2-phenyl-2-adamantyl]ethynyl-trimethylsilane is sourced from PubChem (CID 68811575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).