2,3-diphenylhex-5-enenitrile;ethane;yttrium

C22H28NY- — CID 160854538

IUPAC2,3-diphenylhex-5-enenitrile;ethane;yttrium
SMILESC=[C-]CC(c1ccccc1)C(C#N)c1ccccc1.CC.CC.[Y]
InChIInChI=1S/C18H16N.2C2H6.Y/c1-2-9-17(15-10-5-3-6-11-15)18(14-19)16-12-7-4-8-13-16;2*1-2;/h3-8,10-13,17-18H,1,9H2;2*1-2H3;/q-1;;;
InChIKeyMQUVWFRBTLSPOL-UHFFFAOYSA-N
MW395.38 g/mol
LogP6.51
Rot. Bonds5

About 2,3-diphenylhex-5-enenitrile;ethane;yttrium

2,3-diphenylhex-5-enenitrile;ethane;yttrium (PubChem CID 160854538) has the molecular formula C22H28NY- and a molecular weight of 395.38 g/mol. Its IUPAC name is 2,3-diphenylhex-5-enenitrile;ethane;yttrium.

Molecular Properties

Compound Name2,3-diphenylhex-5-enenitrile;ethane;yttrium
PubChem CID160854538
Molecular FormulaC22H28NY-
Molecular Weight395.38 g/mol
Exact Mass395.13
IUPAC Name2,3-diphenylhex-5-enenitrile;ethane;yttrium
SMILESC=[C-]CC(c1ccccc1)C(C#N)c1ccccc1.CC.CC.[Y]
InChIInChI=1S/C18H16N.2C2H6.Y/c1-2-9-17(15-10-5-3-6-11-15)18(14-19)16-12-7-4-8-13-16;2*1-2;/h3-8,10-13,17-18H,1,9H2;2*1-2H3;/q-1;;;
InChIKeyMQUVWFRBTLSPOL-UHFFFAOYSA-N
XLogP6.51
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.38
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-diphenylhex-5-enenitrile;ethane;yttrium?
The IUPAC name of 2,3-diphenylhex-5-enenitrile;ethane;yttrium (CID 160854538) is 2,3-diphenylhex-5-enenitrile;ethane;yttrium.
What is the SMILES notation for 2,3-diphenylhex-5-enenitrile;ethane;yttrium?
The canonical SMILES for 2,3-diphenylhex-5-enenitrile;ethane;yttrium is C=[C-]CC(c1ccccc1)C(C#N)c1ccccc1.CC.CC.[Y].
What is the InChIKey of 2,3-diphenylhex-5-enenitrile;ethane;yttrium?
The InChIKey is MQUVWFRBTLSPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N.2C2H6.Y/c1-2-9-17(15-10-5-3-6-11-15)18(14-19)16-12-7-4-8-13-16;2*1-2;/h3-8,10-13,17-18H,1,9H2;2*1-2H3;/q-1;;;.
What are the key properties of 2,3-diphenylhex-5-enenitrile;ethane;yttrium?
2,3-diphenylhex-5-enenitrile;ethane;yttrium has a molecular weight of 395.38 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diphenylhex-5-enenitrile;ethane;yttrium is sourced from PubChem (CID 160854538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).