2-chloro-5-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]pent-2-en-4-ynenitrile

C25H42ClNSi2 — CID 134933216

IUPAC2-chloro-5-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]pent-2-en-4-ynenitrile
SMILESCC(C)[Si](C#CC(C#C[Si](C(C)C)(C(C)C)C(C)C)=C(Cl)C#N)(C(C)C)C(C)C
InChIInChI=1S/C25H42ClNSi2/c1-18(2)28(19(3)4,20(5)6)15-13-24(25(26)17-27)14-16-29(21(7)8,22(9)10)23(11)12/h18-23H,1-12H3
InChIKeyAIASGBMOAIMKNM-UHFFFAOYSA-N
MW448.24 g/mol
LogP8.45
Rot. Bonds6

About 2-chloro-5-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]pent-2-en-4-ynenitrile

2-chloro-5-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]pent-2-en-4-ynenitrile (PubChem CID 134933216) has the molecular formula C25H42ClNSi2 and a molecular weight of 448.24 g/mol. Its IUPAC name is 2-chloro-5-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]pent-2-en-4-ynenitrile.

Molecular Properties

Compound Name2-chloro-5-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]pent-2-en-4-ynenitrile
PubChem CID134933216
Molecular FormulaC25H42ClNSi2
Molecular Weight448.24 g/mol
Exact Mass447.25
IUPAC Name2-chloro-5-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]pent-2-en-4-ynenitrile
SMILESCC(C)[Si](C#CC(C#C[Si](C(C)C)(C(C)C)C(C)C)=C(Cl)C#N)(C(C)C)C(C)C
InChIInChI=1S/C25H42ClNSi2/c1-18(2)28(19(3)4,20(5)6)15-13-24(25(26)17-27)14-16-29(21(7)8,22(9)10)23(11)12/h18-23H,1-12H3
InChIKeyAIASGBMOAIMKNM-UHFFFAOYSA-N
XLogP8.45
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.24
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-chloro-5-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]pent-2-en-4-ynenitrile?
The IUPAC name of 2-chloro-5-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]pent-2-en-4-ynenitrile (CID 134933216) is 2-chloro-5-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]pent-2-en-4-ynenitrile.
What is the SMILES notation for 2-chloro-5-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]pent-2-en-4-ynenitrile?
The canonical SMILES for 2-chloro-5-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]pent-2-en-4-ynenitrile is CC(C)[Si](C#CC(C#C[Si](C(C)C)(C(C)C)C(C)C)=C(Cl)C#N)(C(C)C)C(C)C.
What is the InChIKey of 2-chloro-5-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]pent-2-en-4-ynenitrile?
The InChIKey is AIASGBMOAIMKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42ClNSi2/c1-18(2)28(19(3)4,20(5)6)15-13-24(25(26)17-27)14-16-29(21(7)8,22(9)10)23(11)12/h18-23H,1-12H3.
What are the key properties of 2-chloro-5-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]pent-2-en-4-ynenitrile?
2-chloro-5-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]pent-2-en-4-ynenitrile has a molecular weight of 448.24 g/mol, XLogP of 8.45, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]pent-2-en-4-ynenitrile is sourced from PubChem (CID 134933216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).