lithium;buta-1,3-diene;dimethyl-[3-(4-methylphenyl)prop-2-ynyl]silane;dimethyl(3-phenylprop-2-ynyl)silane

C27H35LiSi2 — CID 157425180

IUPAClithium;buta-1,3-diene;dimethyl-[3-(4-methylphenyl)prop-2-ynyl]silane;dimethyl(3-phenylprop-2-ynyl)silane
SMILESC=CC=C.C[SiH](C)CC#Cc1cc[c-]cc1.Cc1ccc(C#CC[SiH](C)C)cc1.[Li+]
InChIInChI=1S/C12H16Si.C11H13Si.C4H6.Li/c1-11-6-8-12(9-7-11)5-4-10-13(2)3;1-12(2)10-6-9-11-7-4-3-5-8-11;1-3-4-2;/h6-9,13H,10H2,1-3H3;4-5,7-8,12H,10H2,1-2H3;3-4H,1-2H2;/q;-1;;+1
InChIKeyIYYRKABYKHKFQV-UHFFFAOYSA-N
MW422.69 g/mol
LogP3.52
Rot. Bonds3

About lithium;buta-1,3-diene;dimethyl-[3-(4-methylphenyl)prop-2-ynyl]silane;dimethyl(3-phenylprop-2-ynyl)silane

lithium;buta-1,3-diene;dimethyl-[3-(4-methylphenyl)prop-2-ynyl]silane;dimethyl(3-phenylprop-2-ynyl)silane (PubChem CID 157425180) has the molecular formula C27H35LiSi2 and a molecular weight of 422.69 g/mol. Its IUPAC name is lithium;buta-1,3-diene;dimethyl-[3-(4-methylphenyl)prop-2-ynyl]silane;dimethyl(3-phenylprop-2-ynyl)silane.

Molecular Properties

Compound Namelithium;buta-1,3-diene;dimethyl-[3-(4-methylphenyl)prop-2-ynyl]silane;dimethyl(3-phenylprop-2-ynyl)silane
PubChem CID157425180
Molecular FormulaC27H35LiSi2
Molecular Weight422.69 g/mol
Exact Mass422.24
IUPAC Namelithium;buta-1,3-diene;dimethyl-[3-(4-methylphenyl)prop-2-ynyl]silane;dimethyl(3-phenylprop-2-ynyl)silane
SMILESC=CC=C.C[SiH](C)CC#Cc1cc[c-]cc1.Cc1ccc(C#CC[SiH](C)C)cc1.[Li+]
InChIInChI=1S/C12H16Si.C11H13Si.C4H6.Li/c1-11-6-8-12(9-7-11)5-4-10-13(2)3;1-12(2)10-6-9-11-7-4-3-5-8-11;1-3-4-2;/h6-9,13H,10H2,1-3H3;4-5,7-8,12H,10H2,1-2H3;3-4H,1-2H2;/q;-1;;+1
InChIKeyIYYRKABYKHKFQV-UHFFFAOYSA-N
XLogP3.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.69
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl-[3-(4-methylphenyl)prop-2-ynyl]silane;1-ethynyl-4-methylbenzene
CID 159596917
carbanide;methane;1-methyl-4-(2-phenylethynyl)benzene;1-methyl-4-prop-1-ynylbenzene;1-prop-1-ynyl-4-prop-1-ynylbenzene;tris(yttrium)
CID 160763200
1-(3-methoxyprop-1-ynyl)-4-methylbenzene
CID 15241990
buta-1,3-diene;ethane;prop-1-ene;1,4-xylene
CID 142250426
N-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 135077522
cobalt(3+);methylbenzene
CID 156753430
methylbenzene;yttrium(3+)
CID 22952606
methylbenzene;zirconium
CID 154186584
5-(4-methylphenyl)pent-4-ynyl prop-2-enoate
CID 18736504
1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986470
methane;bis(5-(4-methylphenyl)pent-4-ynyl prop-2-enoate)
CID 160958044
2-[3-(4-methylphenyl)prop-2-ynylsulfanyl]aniline
CID 101032399

Frequently Asked Questions

What is the IUPAC name of lithium;buta-1,3-diene;dimethyl-[3-(4-methylphenyl)prop-2-ynyl]silane;dimethyl(3-phenylprop-2-ynyl)silane?
The IUPAC name of lithium;buta-1,3-diene;dimethyl-[3-(4-methylphenyl)prop-2-ynyl]silane;dimethyl(3-phenylprop-2-ynyl)silane (CID 157425180) is lithium;buta-1,3-diene;dimethyl-[3-(4-methylphenyl)prop-2-ynyl]silane;dimethyl(3-phenylprop-2-ynyl)silane.
What is the SMILES notation for lithium;buta-1,3-diene;dimethyl-[3-(4-methylphenyl)prop-2-ynyl]silane;dimethyl(3-phenylprop-2-ynyl)silane?
The canonical SMILES for lithium;buta-1,3-diene;dimethyl-[3-(4-methylphenyl)prop-2-ynyl]silane;dimethyl(3-phenylprop-2-ynyl)silane is C=CC=C.C[SiH](C)CC#Cc1cc[c-]cc1.Cc1ccc(C#CC[SiH](C)C)cc1.[Li+].
What is the InChIKey of lithium;buta-1,3-diene;dimethyl-[3-(4-methylphenyl)prop-2-ynyl]silane;dimethyl(3-phenylprop-2-ynyl)silane?
The InChIKey is IYYRKABYKHKFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Si.C11H13Si.C4H6.Li/c1-11-6-8-12(9-7-11)5-4-10-13(2)3;1-12(2)10-6-9-11-7-4-3-5-8-11;1-3-4-2;/h6-9,13H,10H2,1-3H3;4-5,7-8,12H,10H2,1-2H3;3-4H,1-2H2;/q;-1;;+1.
What are the key properties of lithium;buta-1,3-diene;dimethyl-[3-(4-methylphenyl)prop-2-ynyl]silane;dimethyl(3-phenylprop-2-ynyl)silane?
lithium;buta-1,3-diene;dimethyl-[3-(4-methylphenyl)prop-2-ynyl]silane;dimethyl(3-phenylprop-2-ynyl)silane has a molecular weight of 422.69 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;buta-1,3-diene;dimethyl-[3-(4-methylphenyl)prop-2-ynyl]silane;dimethyl(3-phenylprop-2-ynyl)silane is sourced from PubChem (CID 157425180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).