[(E)-4-phenyl-1-tri(propan-2-yl)silylhex-4-en-1-yn-3-yl] 2,2-diphenylacetate

C35H42O2Si — CID 102346407

IUPAC[(E)-4-phenyl-1-tri(propan-2-yl)silylhex-4-en-1-yn-3-yl] 2,2-diphenylacetate
SMILESC/C=C(\c1ccccc1)C(C#C[Si](C(C)C)(C(C)C)C(C)C)OC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H42O2Si/c1-8-32(29-18-12-9-13-19-29)33(24-25-38(26(2)3,27(4)5)28(6)7)37-35(36)34(30-20-14-10-15-21-30)31-22-16-11-17-23-31/h8-23,26-28,33-34H,1-7H3/b32-8+
InChIKeyJLRYWUZIFSLJBP-LTYZHWICSA-N
MW522.81 g/mol
LogP9.06
Rot. Bonds9

About [(E)-4-phenyl-1-tri(propan-2-yl)silylhex-4-en-1-yn-3-yl] 2,2-diphenylacetate

[(E)-4-phenyl-1-tri(propan-2-yl)silylhex-4-en-1-yn-3-yl] 2,2-diphenylacetate (PubChem CID 102346407) has the molecular formula C35H42O2Si and a molecular weight of 522.81 g/mol. Its IUPAC name is [(E)-4-phenyl-1-tri(propan-2-yl)silylhex-4-en-1-yn-3-yl] 2,2-diphenylacetate.

Molecular Properties

Compound Name[(E)-4-phenyl-1-tri(propan-2-yl)silylhex-4-en-1-yn-3-yl] 2,2-diphenylacetate
PubChem CID102346407
Molecular FormulaC35H42O2Si
Molecular Weight522.81 g/mol
Exact Mass522.30
IUPAC Name[(E)-4-phenyl-1-tri(propan-2-yl)silylhex-4-en-1-yn-3-yl] 2,2-diphenylacetate
SMILESC/C=C(\c1ccccc1)C(C#C[Si](C(C)C)(C(C)C)C(C)C)OC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H42O2Si/c1-8-32(29-18-12-9-13-19-29)33(24-25-38(26(2)3,27(4)5)28(6)7)37-35(36)34(30-20-14-10-15-21-30)31-22-16-11-17-23-31/h8-23,26-28,33-34H,1-7H3/b32-8+
InChIKeyJLRYWUZIFSLJBP-LTYZHWICSA-N
XLogP9.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.81
LogP ≤ 59.06
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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Frequently Asked Questions

What is the IUPAC name of [(E)-4-phenyl-1-tri(propan-2-yl)silylhex-4-en-1-yn-3-yl] 2,2-diphenylacetate?
The IUPAC name of [(E)-4-phenyl-1-tri(propan-2-yl)silylhex-4-en-1-yn-3-yl] 2,2-diphenylacetate (CID 102346407) is [(E)-4-phenyl-1-tri(propan-2-yl)silylhex-4-en-1-yn-3-yl] 2,2-diphenylacetate.
What is the SMILES notation for [(E)-4-phenyl-1-tri(propan-2-yl)silylhex-4-en-1-yn-3-yl] 2,2-diphenylacetate?
The canonical SMILES for [(E)-4-phenyl-1-tri(propan-2-yl)silylhex-4-en-1-yn-3-yl] 2,2-diphenylacetate is C/C=C(\c1ccccc1)C(C#C[Si](C(C)C)(C(C)C)C(C)C)OC(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of [(E)-4-phenyl-1-tri(propan-2-yl)silylhex-4-en-1-yn-3-yl] 2,2-diphenylacetate?
The InChIKey is JLRYWUZIFSLJBP-LTYZHWICSA-N. The full InChI is InChI=1S/C35H42O2Si/c1-8-32(29-18-12-9-13-19-29)33(24-25-38(26(2)3,27(4)5)28(6)7)37-35(36)34(30-20-14-10-15-21-30)31-22-16-11-17-23-31/h8-23,26-28,33-34H,1-7H3/b32-8+.
What are the key properties of [(E)-4-phenyl-1-tri(propan-2-yl)silylhex-4-en-1-yn-3-yl] 2,2-diphenylacetate?
[(E)-4-phenyl-1-tri(propan-2-yl)silylhex-4-en-1-yn-3-yl] 2,2-diphenylacetate has a molecular weight of 522.81 g/mol, XLogP of 9.06, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-phenyl-1-tri(propan-2-yl)silylhex-4-en-1-yn-3-yl] 2,2-diphenylacetate is sourced from PubChem (CID 102346407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).