1-ethyl-3-methylbenzene;phenylbenzene;yttrium

C21H20Y-2 — CID 161331275

IUPAC1-ethyl-3-methylbenzene;phenylbenzene;yttrium
SMILESCCc1cccc(C)c1.[Y].[c-]1ccccc1-c1[c-]cccc1
InChIInChI=1S/C12H8.C9H12.Y/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-3-9-6-4-5-8(2)7-9;/h1-7,9H;4-7H,3H2,1-2H3;/q-2;;
InChIKeyUPIZIBQDCNZSGU-UHFFFAOYSA-N
MW361.30 g/mol
LogP5.51
Rot. Bonds2

About 1-ethyl-3-methylbenzene;phenylbenzene;yttrium

1-ethyl-3-methylbenzene;phenylbenzene;yttrium (PubChem CID 161331275) has the molecular formula C21H20Y-2 and a molecular weight of 361.30 g/mol. Its IUPAC name is 1-ethyl-3-methylbenzene;phenylbenzene;yttrium.

Molecular Properties

Compound Name1-ethyl-3-methylbenzene;phenylbenzene;yttrium
PubChem CID161331275
Molecular FormulaC21H20Y-2
Molecular Weight361.30 g/mol
Exact Mass361.06
IUPAC Name1-ethyl-3-methylbenzene;phenylbenzene;yttrium
SMILESCCc1cccc(C)c1.[Y].[c-]1ccccc1-c1[c-]cccc1
InChIInChI=1S/C12H8.C9H12.Y/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-3-9-6-4-5-8(2)7-9;/h1-7,9H;4-7H,3H2,1-2H3;/q-2;;
InChIKeyUPIZIBQDCNZSGU-UHFFFAOYSA-N
XLogP5.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.30
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;bis(1-ethyl-3-methylbenzene)
CID 142878274
1-ethyl-3-methylbenzene;methanamine
CID 167447790
ethane;1-ethyl-3-methylbenzene;methane;propane
CID 161003738
ethane;1-ethyl-3-methylbenzene;formaldehyde
CID 172563625
8-ethyl-1,3-dimethylcyclotetradeca-1,3,5,7,9,11,13-heptaene
CID 91350329
1-ethyl-3-methylbenzene;isocyanic acid
CID 88779668
cyclopropylbenzene;ethane;1-ethyl-3-methylbenzene
CID 142052943
ethane;1-methyl-3-phenylbenzene-4-ide;1-methyl-4-phenylbenzene-5-ide;(yttrium)
CID 157288339
4-ethyl-2-(4-ethyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine)
CID 172511088
ethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene
CID 174313619
cyclobutylbenzene;ethane;1-ethyl-3-methylbenzene
CID 142052735
1-ethyl-3-(phenylmethyl)benzene;methylbenzene;yttrium
CID 59010786

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylbenzene;phenylbenzene;yttrium?
The IUPAC name of 1-ethyl-3-methylbenzene;phenylbenzene;yttrium (CID 161331275) is 1-ethyl-3-methylbenzene;phenylbenzene;yttrium.
What is the SMILES notation for 1-ethyl-3-methylbenzene;phenylbenzene;yttrium?
The canonical SMILES for 1-ethyl-3-methylbenzene;phenylbenzene;yttrium is CCc1cccc(C)c1.[Y].[c-]1ccccc1-c1[c-]cccc1.
What is the InChIKey of 1-ethyl-3-methylbenzene;phenylbenzene;yttrium?
The InChIKey is UPIZIBQDCNZSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8.C9H12.Y/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-3-9-6-4-5-8(2)7-9;/h1-7,9H;4-7H,3H2,1-2H3;/q-2;;.
What are the key properties of 1-ethyl-3-methylbenzene;phenylbenzene;yttrium?
1-ethyl-3-methylbenzene;phenylbenzene;yttrium has a molecular weight of 361.30 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylbenzene;phenylbenzene;yttrium is sourced from PubChem (CID 161331275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).