ethane;1-methyl-3-(3-methylbenzene-2-id-1-yl)benzene-2-ide;1-methyl-3-(3-methylbenzene-6-id-1-yl)benzene-4-ide;1-methyl-4-(4-methylbenzene-6-id-1-yl)benzene-5-ide;tris(yttrium)

C54H72Y3-6 — CID 158718781

IUPACethane;1-methyl-3-(3-methylbenzene-2-id-1-yl)benzene-2-ide;1-methyl-3-(3-methylbenzene-6-id-1-yl)benzene-4-ide;1-methyl-4-(4-methylbenzene-6-id-1-yl)benzene-5-ide;tris(yttrium)
SMILESCC.CC.CC.CC.CC.CC.Cc1[c-]c(-c2[c-]c(C)ccc2)ccc1.Cc1c[c-]c(-c2[c-]cc(C)cc2)cc1.Cc1cc[c-]c(-c2[c-]ccc(C)c2)c1.[Y].[Y].[Y]
InChIInChI=1S/3C14H12.6C2H6.3Y/c1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;2*1-11-5-3-7-13(9-11)14-8-4-6-12(2)10-14;6*1-2;;;/h3-7,9H,1-2H3;3-6,9-10H,1-2H3;3-8H,1-2H3;6*1-2H3;;;/q3*-2;;;;;;;;;
InChIKeyUNSSUNYIUOQABH-UHFFFAOYSA-N
MW987.89 g/mol
LogP16.86
Rot. Bonds3

About ethane;1-methyl-3-(3-methylbenzene-2-id-1-yl)benzene-2-ide;1-methyl-3-(3-methylbenzene-6-id-1-yl)benzene-4-ide;1-methyl-4-(4-methylbenzene-6-id-1-yl)benzene-5-ide;tris(yttrium)

ethane;1-methyl-3-(3-methylbenzene-2-id-1-yl)benzene-2-ide;1-methyl-3-(3-methylbenzene-6-id-1-yl)benzene-4-ide;1-methyl-4-(4-methylbenzene-6-id-1-yl)benzene-5-ide;tris(yttrium) (PubChem CID 158718781) has the molecular formula C54H72Y3-6 and a molecular weight of 987.89 g/mol. Its IUPAC name is ethane;1-methyl-3-(3-methylbenzene-2-id-1-yl)benzene-2-ide;1-methyl-3-(3-methylbenzene-6-id-1-yl)benzene-4-ide;1-methyl-4-(4-methylbenzene-6-id-1-yl)benzene-5-ide;tris(yttrium).

Molecular Properties

Compound Nameethane;1-methyl-3-(3-methylbenzene-2-id-1-yl)benzene-2-ide;1-methyl-3-(3-methylbenzene-6-id-1-yl)benzene-4-ide;1-methyl-4-(4-methylbenzene-6-id-1-yl)benzene-5-ide;tris(yttrium)
PubChem CID158718781
Molecular FormulaC54H72Y3-6
Molecular Weight987.89 g/mol
Exact Mass987.28
IUPAC Nameethane;1-methyl-3-(3-methylbenzene-2-id-1-yl)benzene-2-ide;1-methyl-3-(3-methylbenzene-6-id-1-yl)benzene-4-ide;1-methyl-4-(4-methylbenzene-6-id-1-yl)benzene-5-ide;tris(yttrium)
SMILESCC.CC.CC.CC.CC.CC.Cc1[c-]c(-c2[c-]c(C)ccc2)ccc1.Cc1c[c-]c(-c2[c-]cc(C)cc2)cc1.Cc1cc[c-]c(-c2[c-]ccc(C)c2)c1.[Y].[Y].[Y]
InChIInChI=1S/3C14H12.6C2H6.3Y/c1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;2*1-11-5-3-7-13(9-11)14-8-4-6-12(2)10-14;6*1-2;;;/h3-7,9H,1-2H3;3-6,9-10H,1-2H3;3-8H,1-2H3;6*1-2H3;;;/q3*-2;;;;;;;;;
InChIKeyUNSSUNYIUOQABH-UHFFFAOYSA-N
XLogP16.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.89
LogP ≤ 516.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze ethane;1-methyl-3-(3-methylbenzene-2-id-1-yl)benzene-2-ide;1-methyl-3-(3-methylbenzene-6-id-1-yl)benzene-4-ide;1-methyl-4-(4-methylbenzene-6-id-1-yl)benzene-5-ide;tris(yttrium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-3-(3-methylbenzene-2-id-1-yl)benzene-2-ide;1-methyl-3-(3-methylbenzene-6-id-1-yl)benzene-4-ide;1-methyl-4-(4-methylbenzene-6-id-1-yl)benzene-5-ide;tris(yttrium)?
The IUPAC name of ethane;1-methyl-3-(3-methylbenzene-2-id-1-yl)benzene-2-ide;1-methyl-3-(3-methylbenzene-6-id-1-yl)benzene-4-ide;1-methyl-4-(4-methylbenzene-6-id-1-yl)benzene-5-ide;tris(yttrium) (CID 158718781) is ethane;1-methyl-3-(3-methylbenzene-2-id-1-yl)benzene-2-ide;1-methyl-3-(3-methylbenzene-6-id-1-yl)benzene-4-ide;1-methyl-4-(4-methylbenzene-6-id-1-yl)benzene-5-ide;tris(yttrium).
What is the SMILES notation for ethane;1-methyl-3-(3-methylbenzene-2-id-1-yl)benzene-2-ide;1-methyl-3-(3-methylbenzene-6-id-1-yl)benzene-4-ide;1-methyl-4-(4-methylbenzene-6-id-1-yl)benzene-5-ide;tris(yttrium)?
The canonical SMILES for ethane;1-methyl-3-(3-methylbenzene-2-id-1-yl)benzene-2-ide;1-methyl-3-(3-methylbenzene-6-id-1-yl)benzene-4-ide;1-methyl-4-(4-methylbenzene-6-id-1-yl)benzene-5-ide;tris(yttrium) is CC.CC.CC.CC.CC.CC.Cc1[c-]c(-c2[c-]c(C)ccc2)ccc1.Cc1c[c-]c(-c2[c-]cc(C)cc2)cc1.Cc1cc[c-]c(-c2[c-]ccc(C)c2)c1.[Y].[Y].[Y].
What is the InChIKey of ethane;1-methyl-3-(3-methylbenzene-2-id-1-yl)benzene-2-ide;1-methyl-3-(3-methylbenzene-6-id-1-yl)benzene-4-ide;1-methyl-4-(4-methylbenzene-6-id-1-yl)benzene-5-ide;tris(yttrium)?
The InChIKey is UNSSUNYIUOQABH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H12.6C2H6.3Y/c1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;2*1-11-5-3-7-13(9-11)14-8-4-6-12(2)10-14;6*1-2;;;/h3-7,9H,1-2H3;3-6,9-10H,1-2H3;3-8H,1-2H3;6*1-2H3;;;/q3*-2;;;;;;;;;.
What are the key properties of ethane;1-methyl-3-(3-methylbenzene-2-id-1-yl)benzene-2-ide;1-methyl-3-(3-methylbenzene-6-id-1-yl)benzene-4-ide;1-methyl-4-(4-methylbenzene-6-id-1-yl)benzene-5-ide;tris(yttrium)?
ethane;1-methyl-3-(3-methylbenzene-2-id-1-yl)benzene-2-ide;1-methyl-3-(3-methylbenzene-6-id-1-yl)benzene-4-ide;1-methyl-4-(4-methylbenzene-6-id-1-yl)benzene-5-ide;tris(yttrium) has a molecular weight of 987.89 g/mol, XLogP of 16.86, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-3-(3-methylbenzene-2-id-1-yl)benzene-2-ide;1-methyl-3-(3-methylbenzene-6-id-1-yl)benzene-4-ide;1-methyl-4-(4-methylbenzene-6-id-1-yl)benzene-5-ide;tris(yttrium) is sourced from PubChem (CID 158718781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).