tris(but-2-yne);methane;heptadecakis(vanadium)

C18H42V17 — CID 160682920

IUPACtris(but-2-yne);methane;heptadecakis(vanadium)
SMILESC.C.C.C.C.C.CC#CC.CC#CC.CC#CC.[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V]
InChIInChI=1S/3C4H6.6CH4.17V/c3*1-3-4-2;;;;;;;;;;;;;;;;;;;;;;;/h3*1-2H3;6*1H4;;;;;;;;;;;;;;;;;
InChIKeyROJQICOSTJXZHE-UHFFFAOYSA-N
MW1124.58 g/mol
LogP6.86
Rot. Bonds

About tris(but-2-yne);methane;heptadecakis(vanadium)

tris(but-2-yne);methane;heptadecakis(vanadium) (PubChem CID 160682920) has the molecular formula C18H42V17 and a molecular weight of 1124.58 g/mol. Its IUPAC name is tris(but-2-yne);methane;heptadecakis(vanadium).

Molecular Properties

Compound Nametris(but-2-yne);methane;heptadecakis(vanadium)
PubChem CID160682920
Molecular FormulaC18H42V17
Molecular Weight1124.58 g/mol
Exact Mass1124.38
IUPAC Nametris(but-2-yne);methane;heptadecakis(vanadium)
SMILESC.C.C.C.C.C.CC#CC.CC#CC.CC#CC.[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V]
InChIInChI=1S/3C4H6.6CH4.17V/c3*1-3-4-2;;;;;;;;;;;;;;;;;;;;;;;/h3*1-2H3;6*1H4;;;;;;;;;;;;;;;;;
InChIKeyROJQICOSTJXZHE-UHFFFAOYSA-N
XLogP6.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001124.58
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Stannane, 1,3-butadiyne-1,4-diylbis[tributyl-
CID 11365627
Tributyl(but-2-ynyl)stannane
CID 11824080
Tetrabutyl(but-2-ynyl)-lambda5-stibane
CID 15001306
CID 90778398
CID 90778398
Butane;but-2-yne;ethane;propane
CID 141780105
Ethane;propane;prop-1-yne
CID 141782354
Butane;ethane;prop-1-yne
CID 142051342
Butane;ethane;propane;prop-1-yne
CID 142054729
Ethane;methane;prop-1-yne
CID 143333959
Ethane;pent-2-yne
CID 143700531
Ethane;propane;prop-1-yne
CID 143714414
But-2-yne;ethane;propane
CID 143714416

Frequently Asked Questions

What is the IUPAC name of tris(but-2-yne);methane;heptadecakis(vanadium)?
The IUPAC name of tris(but-2-yne);methane;heptadecakis(vanadium) (CID 160682920) is tris(but-2-yne);methane;heptadecakis(vanadium).
What is the SMILES notation for tris(but-2-yne);methane;heptadecakis(vanadium)?
The canonical SMILES for tris(but-2-yne);methane;heptadecakis(vanadium) is C.C.C.C.C.C.CC#CC.CC#CC.CC#CC.[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].
What is the InChIKey of tris(but-2-yne);methane;heptadecakis(vanadium)?
The InChIKey is ROJQICOSTJXZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C4H6.6CH4.17V/c3*1-3-4-2;;;;;;;;;;;;;;;;;;;;;;;/h3*1-2H3;6*1H4;;;;;;;;;;;;;;;;;.
What are the key properties of tris(but-2-yne);methane;heptadecakis(vanadium)?
tris(but-2-yne);methane;heptadecakis(vanadium) has a molecular weight of 1124.58 g/mol, XLogP of 6.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(but-2-yne);methane;heptadecakis(vanadium) is sourced from PubChem (CID 160682920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).