(E)-2,3-bis[2-tri(propan-2-yl)silylethynyl]but-2-enedinitrile

C26H42N2Si2 — CID 101198616

IUPAC(E)-2,3-bis[2-tri(propan-2-yl)silylethynyl]but-2-enedinitrile
SMILESCC(C)[Si](C#C/C(C#N)=C(\C#N)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C26H42N2Si2/c1-19(2)29(20(3)4,21(5)6)15-13-25(17-27)26(18-28)14-16-30(22(7)8,23(9)10)24(11)12/h19-24H,1-12H3/b26-25+
InChIKeyALKIBYFSPVHDIA-OCEACIFDSA-N
MW438.81 g/mol
LogP7.77
Rot. Bonds6

About (E)-2,3-bis[2-tri(propan-2-yl)silylethynyl]but-2-enedinitrile

(E)-2,3-bis[2-tri(propan-2-yl)silylethynyl]but-2-enedinitrile (PubChem CID 101198616) has the molecular formula C26H42N2Si2 and a molecular weight of 438.81 g/mol. Its IUPAC name is (E)-2,3-bis[2-tri(propan-2-yl)silylethynyl]but-2-enedinitrile.

Molecular Properties

Compound Name(E)-2,3-bis[2-tri(propan-2-yl)silylethynyl]but-2-enedinitrile
PubChem CID101198616
Molecular FormulaC26H42N2Si2
Molecular Weight438.81 g/mol
Exact Mass438.29
IUPAC Name(E)-2,3-bis[2-tri(propan-2-yl)silylethynyl]but-2-enedinitrile
SMILESCC(C)[Si](C#C/C(C#N)=C(\C#N)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C26H42N2Si2/c1-19(2)29(20(3)4,21(5)6)15-13-25(17-27)26(18-28)14-16-30(22(7)8,23(9)10)24(11)12/h19-24H,1-12H3/b26-25+
InChIKeyALKIBYFSPVHDIA-OCEACIFDSA-N
XLogP7.77
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.81
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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 (E)-2,3-bis[2-tri(propan-2-yl)silylethynyl]but-2-enedinitrile?
The IUPAC name of (E)-2,3-bis[2-tri(propan-2-yl)silylethynyl]but-2-enedinitrile (CID 101198616) is (E)-2,3-bis[2-tri(propan-2-yl)silylethynyl]but-2-enedinitrile.
What is the SMILES notation for (E)-2,3-bis[2-tri(propan-2-yl)silylethynyl]but-2-enedinitrile?
The canonical SMILES for (E)-2,3-bis[2-tri(propan-2-yl)silylethynyl]but-2-enedinitrile is CC(C)[Si](C#C/C(C#N)=C(\C#N)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (E)-2,3-bis[2-tri(propan-2-yl)silylethynyl]but-2-enedinitrile?
The InChIKey is ALKIBYFSPVHDIA-OCEACIFDSA-N. The full InChI is InChI=1S/C26H42N2Si2/c1-19(2)29(20(3)4,21(5)6)15-13-25(17-27)26(18-28)14-16-30(22(7)8,23(9)10)24(11)12/h19-24H,1-12H3/b26-25+.
What are the key properties of (E)-2,3-bis[2-tri(propan-2-yl)silylethynyl]but-2-enedinitrile?
(E)-2,3-bis[2-tri(propan-2-yl)silylethynyl]but-2-enedinitrile has a molecular weight of 438.81 g/mol, XLogP of 7.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-bis[2-tri(propan-2-yl)silylethynyl]but-2-enedinitrile is sourced from PubChem (CID 101198616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).