carbanide;methane;1-methyl-4-(2-phenylethynyl)benzene;1-methyl-4-prop-1-ynylbenzene;1-prop-1-ynyl-4-prop-1-ynylbenzene;tris(yttrium)

C45H58Y3-6 — CID 160763200

IUPACcarbanide;methane;1-methyl-4-(2-phenylethynyl)benzene;1-methyl-4-prop-1-ynylbenzene;1-prop-1-ynyl-4-prop-1-ynylbenzene;tris(yttrium)
SMILESC.C.C.C.C.Cc1ccc(C#Cc2cc[c-]cc2)cc1.[CH2-]C#Cc1ccc(C#CC)cc1.[CH2-]C#Cc1ccc(C)cc1.[CH3-].[CH3-].[CH3-].[Y].[Y].[Y]
InChIInChI=1S/C15H11.C12H9.C10H9.5CH4.3CH3.3Y/c1-13-7-9-15(10-8-13)12-11-14-5-3-2-4-6-14;1-3-5-11-7-9-12(6-4-2)10-8-11;1-3-4-10-7-5-9(2)6-8-10;;;;;;;;;;;/h3-10H,1H3;7-10H,1H2,2H3;5-8H,1H2,2H3;5*1H4;3*1H3;;;/q3*-1;;;;;;3*-1;;;
InChIKeyAKDFKYFVUCUVML-UHFFFAOYSA-N
MW865.68 g/mol
LogP12.14
Rot. Bonds

About carbanide;methane;1-methyl-4-(2-phenylethynyl)benzene;1-methyl-4-prop-1-ynylbenzene;1-prop-1-ynyl-4-prop-1-ynylbenzene;tris(yttrium)

carbanide;methane;1-methyl-4-(2-phenylethynyl)benzene;1-methyl-4-prop-1-ynylbenzene;1-prop-1-ynyl-4-prop-1-ynylbenzene;tris(yttrium) (PubChem CID 160763200) has the molecular formula C45H58Y3-6 and a molecular weight of 865.68 g/mol. Its IUPAC name is carbanide;methane;1-methyl-4-(2-phenylethynyl)benzene;1-methyl-4-prop-1-ynylbenzene;1-prop-1-ynyl-4-prop-1-ynylbenzene;tris(yttrium).

Molecular Properties

Compound Namecarbanide;methane;1-methyl-4-(2-phenylethynyl)benzene;1-methyl-4-prop-1-ynylbenzene;1-prop-1-ynyl-4-prop-1-ynylbenzene;tris(yttrium)
PubChem CID160763200
Molecular FormulaC45H58Y3-6
Molecular Weight865.68 g/mol
Exact Mass865.17
IUPAC Namecarbanide;methane;1-methyl-4-(2-phenylethynyl)benzene;1-methyl-4-prop-1-ynylbenzene;1-prop-1-ynyl-4-prop-1-ynylbenzene;tris(yttrium)
SMILESC.C.C.C.C.Cc1ccc(C#Cc2cc[c-]cc2)cc1.[CH2-]C#Cc1ccc(C#CC)cc1.[CH2-]C#Cc1ccc(C)cc1.[CH3-].[CH3-].[CH3-].[Y].[Y].[Y]
InChIInChI=1S/C15H11.C12H9.C10H9.5CH4.3CH3.3Y/c1-13-7-9-15(10-8-13)12-11-14-5-3-2-4-6-14;1-3-5-11-7-9-12(6-4-2)10-8-11;1-3-4-10-7-5-9(2)6-8-10;;;;;;;;;;;/h3-10H,1H3;7-10H,1H2,2H3;5-8H,1H2,2H3;5*1H4;3*1H3;;;/q3*-1;;;;;;3*-1;;;
InChIKeyAKDFKYFVUCUVML-UHFFFAOYSA-N
XLogP12.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.68
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze carbanide;methane;1-methyl-4-(2-phenylethynyl)benzene;1-methyl-4-prop-1-ynylbenzene;1-prop-1-ynyl-4-prop-1-ynylbenzene;tris(yttrium) with MolForge

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Related Compounds

methane;1-methyl-4-prop-1-ynylbenzene
CID 143373241
ethane;1-methyl-4-prop-1-ynylbenzene
CID 91181270
1,4-bis(prop-1-ynyl)benzene;but-2-yne;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-prop-1-ynylbenzene);bis(1-methyl-4-(4-prop-1-ynylphenyl)benzene);1,4-xylene
CID 159451604
hexa-2,4-diyne;1-methyl-4-prop-1-ynylbenzene
CID 157266886
methane;methylbenzene;yttrium
CID 158936681
methane;methylbenzene;yttrium
CID 160876865
1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene
CID 15317762
ethane;methylbenzene;yttrium
CID 158556230
carbanide;dioxouranium(2+);methylbenzene
CID 163813971
magnesium;methylbenzene;chloride;hydrobromide
CID 87204624
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
lithium;buta-1,3-diene;dimethyl-[3-(4-methylphenyl)prop-2-ynyl]silane;dimethyl(3-phenylprop-2-ynyl)silane
CID 157425180

Frequently Asked Questions

What is the IUPAC name of carbanide;methane;1-methyl-4-(2-phenylethynyl)benzene;1-methyl-4-prop-1-ynylbenzene;1-prop-1-ynyl-4-prop-1-ynylbenzene;tris(yttrium)?
The IUPAC name of 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) is carbanide;methane;1-methyl-4-(2-phenylethynyl)benzene;1-methyl-4-prop-1-ynylbenzene;1-prop-1-ynyl-4-prop-1-ynylbenzene;tris(yttrium).
What is the SMILES notation for carbanide;methane;1-methyl-4-(2-phenylethynyl)benzene;1-methyl-4-prop-1-ynylbenzene;1-prop-1-ynyl-4-prop-1-ynylbenzene;tris(yttrium)?
The canonical SMILES for carbanide;methane;1-methyl-4-(2-phenylethynyl)benzene;1-methyl-4-prop-1-ynylbenzene;1-prop-1-ynyl-4-prop-1-ynylbenzene;tris(yttrium) is C.C.C.C.C.Cc1ccc(C#Cc2cc[c-]cc2)cc1.[CH2-]C#Cc1ccc(C#CC)cc1.[CH2-]C#Cc1ccc(C)cc1.[CH3-].[CH3-].[CH3-].[Y].[Y].[Y].
What is the InChIKey of carbanide;methane;1-methyl-4-(2-phenylethynyl)benzene;1-methyl-4-prop-1-ynylbenzene;1-prop-1-ynyl-4-prop-1-ynylbenzene;tris(yttrium)?
The InChIKey is AKDFKYFVUCUVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11.C12H9.C10H9.5CH4.3CH3.3Y/c1-13-7-9-15(10-8-13)12-11-14-5-3-2-4-6-14;1-3-5-11-7-9-12(6-4-2)10-8-11;1-3-4-10-7-5-9(2)6-8-10;;;;;;;;;;;/h3-10H,1H3;7-10H,1H2,2H3;5-8H,1H2,2H3;5*1H4;3*1H3;;;/q3*-1;;;;;;3*-1;;;.
What are the key properties of carbanide;methane;1-methyl-4-(2-phenylethynyl)benzene;1-methyl-4-prop-1-ynylbenzene;1-prop-1-ynyl-4-prop-1-ynylbenzene;tris(yttrium)?
carbanide;methane;1-methyl-4-(2-phenylethynyl)benzene;1-methyl-4-prop-1-ynylbenzene;1-prop-1-ynyl-4-prop-1-ynylbenzene;tris(yttrium) has a molecular weight of 865.68 g/mol, XLogP of 12.14, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;methane;1-methyl-4-(2-phenylethynyl)benzene;1-methyl-4-prop-1-ynylbenzene;1-prop-1-ynyl-4-prop-1-ynylbenzene;tris(yttrium) is sourced from PubChem (CID 160763200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).