3,3-diethyl-13-tri(propan-2-yl)silyltrideca-5,10,12-triynenitrile

C26H41NSi — CID 102049415

IUPAC3,3-diethyl-13-tri(propan-2-yl)silyltrideca-5,10,12-triynenitrile
SMILESCCC(CC)(CC#N)CC#CCCCC#CC#C[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C26H41NSi/c1-9-26(10-2,20-21-27)19-17-15-13-11-12-14-16-18-22-28(23(3)4,24(5)6)25(7)8/h23-25H,9-13,19-20H2,1-8H3
InChIKeyAXTLQLVDQNTXIG-UHFFFAOYSA-N
MW395.71 g/mol
LogP7.50
Rot. Bonds9

About 3,3-diethyl-13-tri(propan-2-yl)silyltrideca-5,10,12-triynenitrile

3,3-diethyl-13-tri(propan-2-yl)silyltrideca-5,10,12-triynenitrile (PubChem CID 102049415) has the molecular formula C26H41NSi and a molecular weight of 395.71 g/mol. Its IUPAC name is 3,3-diethyl-13-tri(propan-2-yl)silyltrideca-5,10,12-triynenitrile.

Molecular Properties

Compound Name3,3-diethyl-13-tri(propan-2-yl)silyltrideca-5,10,12-triynenitrile
PubChem CID102049415
Molecular FormulaC26H41NSi
Molecular Weight395.71 g/mol
Exact Mass395.30
IUPAC Name3,3-diethyl-13-tri(propan-2-yl)silyltrideca-5,10,12-triynenitrile
SMILESCCC(CC)(CC#N)CC#CCCCC#CC#C[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C26H41NSi/c1-9-26(10-2,20-21-27)19-17-15-13-11-12-14-16-18-22-28(23(3)4,24(5)6)25(7)8/h23-25H,9-13,19-20H2,1-8H3
InChIKeyAXTLQLVDQNTXIG-UHFFFAOYSA-N
XLogP7.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.71
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[(Z)-11-tri(propan-2-yl)silylundec-8-en-1,3,10-triynyl]silane
CID 11474191
hexadeca-6,8,10-triynedinitrile
CID 171119204
4-iodobuta-1,3-diynyl-tri(propan-2-yl)silane
CID 15526228
trimethyl(octa-1,3-diynyl)silane
CID 12618051
4-[2,3,4,5,6-pentakis[4-tri(propan-2-yl)silylbuta-1,3-diynyl]phenyl]buta-1,3-diynyl-tri(propan-2-yl)silane
CID 15047163
12-iodododeca-2,4,9,11-tetraynyl-tri(propan-2-yl)silane
CID 11495799
buta-1,3-diynyl-tri(propan-2-yl)silane
CID 11790402
henicos-10-ynenitrile;hydrochloride
CID 142049012
4-tri(propan-2-yl)silylbut-3-yn-1-ol
CID 10609315
2-methyldeca-3,5-diyne
CID 10510996
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[7-tri(propan-2-yl)silylhepta-4,6-diynoxy]oxan-2-yl]methyl acetate
CID 132564361
[(Z)-10-fluorodec-9-en-1-ynyl]-tri(propan-2-yl)silane
CID 132603955

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-13-tri(propan-2-yl)silyltrideca-5,10,12-triynenitrile?
The IUPAC name of 3,3-diethyl-13-tri(propan-2-yl)silyltrideca-5,10,12-triynenitrile (CID 102049415) is 3,3-diethyl-13-tri(propan-2-yl)silyltrideca-5,10,12-triynenitrile.
What is the SMILES notation for 3,3-diethyl-13-tri(propan-2-yl)silyltrideca-5,10,12-triynenitrile?
The canonical SMILES for 3,3-diethyl-13-tri(propan-2-yl)silyltrideca-5,10,12-triynenitrile is CCC(CC)(CC#N)CC#CCCCC#CC#C[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of 3,3-diethyl-13-tri(propan-2-yl)silyltrideca-5,10,12-triynenitrile?
The InChIKey is AXTLQLVDQNTXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NSi/c1-9-26(10-2,20-21-27)19-17-15-13-11-12-14-16-18-22-28(23(3)4,24(5)6)25(7)8/h23-25H,9-13,19-20H2,1-8H3.
What are the key properties of 3,3-diethyl-13-tri(propan-2-yl)silyltrideca-5,10,12-triynenitrile?
3,3-diethyl-13-tri(propan-2-yl)silyltrideca-5,10,12-triynenitrile has a molecular weight of 395.71 g/mol, XLogP of 7.50, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-13-tri(propan-2-yl)silyltrideca-5,10,12-triynenitrile is sourced from PubChem (CID 102049415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).