2-[4-[1-deuterio-5-[4-(2-trimethylsilylethynyl)phenyl]pyrrol-2-yl]phenyl]ethynyl-trimethylsilane

C26H29NSi2 — CID 59616613

IUPAC2-[4-[1-deuterio-5-[4-(2-trimethylsilylethynyl)phenyl]pyrrol-2-yl]phenyl]ethynyl-trimethylsilane
SMILES[2H]n1c(-c2ccc(C#C[Si](C)(C)C)cc2)ccc1-c1ccc(C#C[Si](C)(C)C)cc1
InChIInChI=1S/C26H29NSi2/c1-28(2,3)19-17-21-7-11-23(12-8-21)25-15-16-26(27-25)24-13-9-22(10-14-24)18-20-29(4,5)6/h7-16,27H,1-6H3/i/hD
InChIKeyADBQNSSVKOGPFR-DYCDLGHISA-N
MW412.70 g/mol
LogP6.81
Rot. Bonds2

About 2-[4-[1-deuterio-5-[4-(2-trimethylsilylethynyl)phenyl]pyrrol-2-yl]phenyl]ethynyl-trimethylsilane

2-[4-[1-deuterio-5-[4-(2-trimethylsilylethynyl)phenyl]pyrrol-2-yl]phenyl]ethynyl-trimethylsilane (PubChem CID 59616613) has the molecular formula C26H29NSi2 and a molecular weight of 412.70 g/mol. Its IUPAC name is 2-[4-[1-deuterio-5-[4-(2-trimethylsilylethynyl)phenyl]pyrrol-2-yl]phenyl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[4-[1-deuterio-5-[4-(2-trimethylsilylethynyl)phenyl]pyrrol-2-yl]phenyl]ethynyl-trimethylsilane
PubChem CID59616613
Molecular FormulaC26H29NSi2
Molecular Weight412.70 g/mol
Exact Mass412.19
IUPAC Name2-[4-[1-deuterio-5-[4-(2-trimethylsilylethynyl)phenyl]pyrrol-2-yl]phenyl]ethynyl-trimethylsilane
SMILES[2H]n1c(-c2ccc(C#C[Si](C)(C)C)cc2)ccc1-c1ccc(C#C[Si](C)(C)C)cc1
InChIInChI=1S/C26H29NSi2/c1-28(2,3)19-17-21-7-11-23(12-8-21)25-15-16-26(27-25)24-13-9-22(10-14-24)18-20-29(4,5)6/h7-16,27H,1-6H3/i/hD
InChIKeyADBQNSSVKOGPFR-DYCDLGHISA-N
XLogP6.81
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.70
LogP ≤ 56.81
H-Bond Donors ≤ 51
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-[4-[1-deuterio-5-[4-(2-trimethylsilylethynyl)phenyl]pyrrol-2-yl]phenyl]ethynyl-trimethylsilane?
The IUPAC name of 2-[4-[1-deuterio-5-[4-(2-trimethylsilylethynyl)phenyl]pyrrol-2-yl]phenyl]ethynyl-trimethylsilane (CID 59616613) is 2-[4-[1-deuterio-5-[4-(2-trimethylsilylethynyl)phenyl]pyrrol-2-yl]phenyl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[4-[1-deuterio-5-[4-(2-trimethylsilylethynyl)phenyl]pyrrol-2-yl]phenyl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[4-[1-deuterio-5-[4-(2-trimethylsilylethynyl)phenyl]pyrrol-2-yl]phenyl]ethynyl-trimethylsilane is [2H]n1c(-c2ccc(C#C[Si](C)(C)C)cc2)ccc1-c1ccc(C#C[Si](C)(C)C)cc1.
What is the InChIKey of 2-[4-[1-deuterio-5-[4-(2-trimethylsilylethynyl)phenyl]pyrrol-2-yl]phenyl]ethynyl-trimethylsilane?
The InChIKey is ADBQNSSVKOGPFR-DYCDLGHISA-N. The full InChI is InChI=1S/C26H29NSi2/c1-28(2,3)19-17-21-7-11-23(12-8-21)25-15-16-26(27-25)24-13-9-22(10-14-24)18-20-29(4,5)6/h7-16,27H,1-6H3/i/hD.
What are the key properties of 2-[4-[1-deuterio-5-[4-(2-trimethylsilylethynyl)phenyl]pyrrol-2-yl]phenyl]ethynyl-trimethylsilane?
2-[4-[1-deuterio-5-[4-(2-trimethylsilylethynyl)phenyl]pyrrol-2-yl]phenyl]ethynyl-trimethylsilane has a molecular weight of 412.70 g/mol, XLogP of 6.81, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-deuterio-5-[4-(2-trimethylsilylethynyl)phenyl]pyrrol-2-yl]phenyl]ethynyl-trimethylsilane is sourced from PubChem (CID 59616613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).