benzaldehyde;carbanide;(E)-1,3-diphenylprop-2-en-1-one;ethane;1-phenylethanone;yttrium

C46H59O4Y- — CID 157490612

IUPACbenzaldehyde;carbanide;(E)-1,3-diphenylprop-2-en-1-one;ethane;1-phenylethanone;yttrium
SMILESCC.CC.CC.CC.CC(=O)c1ccccc1.O=C(/C=C/c1ccccc1)c1ccccc1.O=Cc1ccccc1.O=Cc1ccccc1.[CH3-].[Y]
InChIInChI=1S/C15H12O.C8H8O.2C7H6O.4C2H6.CH3.Y/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13;1-7(9)8-5-3-2-4-6-8;2*8-6-7-4-2-1-3-5-7;4*1-2;;/h1-12H;2-6H,1H3;2*1-6H;4*1-2H3;1H3;/q;;;;;;;;-1;/b12-11+;;;;;;;;;
InChIKeyBOXLAXRHIHXQHH-NUXCOSKVSA-N
MW764.88 g/mol
LogP13.02
Rot. Bonds6

About benzaldehyde;carbanide;(E)-1,3-diphenylprop-2-en-1-one;ethane;1-phenylethanone;yttrium

benzaldehyde;carbanide;(E)-1,3-diphenylprop-2-en-1-one;ethane;1-phenylethanone;yttrium (PubChem CID 157490612) has the molecular formula C46H59O4Y- and a molecular weight of 764.88 g/mol. Its IUPAC name is benzaldehyde;carbanide;(E)-1,3-diphenylprop-2-en-1-one;ethane;1-phenylethanone;yttrium.

Molecular Properties

Compound Namebenzaldehyde;carbanide;(E)-1,3-diphenylprop-2-en-1-one;ethane;1-phenylethanone;yttrium
PubChem CID157490612
Molecular FormulaC46H59O4Y-
Molecular Weight764.88 g/mol
Exact Mass764.35
IUPAC Namebenzaldehyde;carbanide;(E)-1,3-diphenylprop-2-en-1-one;ethane;1-phenylethanone;yttrium
SMILESCC.CC.CC.CC.CC(=O)c1ccccc1.O=C(/C=C/c1ccccc1)c1ccccc1.O=Cc1ccccc1.O=Cc1ccccc1.[CH3-].[Y]
InChIInChI=1S/C15H12O.C8H8O.2C7H6O.4C2H6.CH3.Y/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13;1-7(9)8-5-3-2-4-6-8;2*8-6-7-4-2-1-3-5-7;4*1-2;;/h1-12H;2-6H,1H3;2*1-6H;4*1-2H3;1H3;/q;;;;;;;;-1;/b12-11+;;;;;;;;;
InChIKeyBOXLAXRHIHXQHH-NUXCOSKVSA-N
XLogP13.02
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.88
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,3-diphenylprop-2-en-1-one;1-phenylethanone
CID 174503115
4-bromobenzaldehyde;(E)-3-(4-bromophenyl)-1-phenylprop-2-en-1-one;1-phenylethanone
CID 162251763
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
(E)-1,3-diphenylprop-2-en-1-one;ethane;propane;(E)-stilbene
CID 163750701
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;1-phenylethanone
CID 160723303
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
1,3-diphenylprop-2-en-1-one;ethanol
CID 146424659
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
dihydroxy(oxo)phosphanium;(E)-1,3-diphenylprop-2-en-1-one
CID 174799278
(E)-3-phenyl-1-pyridin-4-ylprop-2-en-1-one
CID 5355548
(E)-1-phenyl-3-pyridin-4-ylprop-2-en-1-one
CID 5357476
3,5-dibromobenzaldehyde;(E)-3-(3,5-dibromophenyl)-1-(4-phenylphenyl)prop-2-en-1-one;1-(4-phenylphenyl)ethanone
CID 160690229

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;carbanide;(E)-1,3-diphenylprop-2-en-1-one;ethane;1-phenylethanone;yttrium?
The IUPAC name of benzaldehyde;carbanide;(E)-1,3-diphenylprop-2-en-1-one;ethane;1-phenylethanone;yttrium (CID 157490612) is benzaldehyde;carbanide;(E)-1,3-diphenylprop-2-en-1-one;ethane;1-phenylethanone;yttrium.
What is the SMILES notation for benzaldehyde;carbanide;(E)-1,3-diphenylprop-2-en-1-one;ethane;1-phenylethanone;yttrium?
The canonical SMILES for benzaldehyde;carbanide;(E)-1,3-diphenylprop-2-en-1-one;ethane;1-phenylethanone;yttrium is CC.CC.CC.CC.CC(=O)c1ccccc1.O=C(/C=C/c1ccccc1)c1ccccc1.O=Cc1ccccc1.O=Cc1ccccc1.[CH3-].[Y].
What is the InChIKey of benzaldehyde;carbanide;(E)-1,3-diphenylprop-2-en-1-one;ethane;1-phenylethanone;yttrium?
The InChIKey is BOXLAXRHIHXQHH-NUXCOSKVSA-N. The full InChI is InChI=1S/C15H12O.C8H8O.2C7H6O.4C2H6.CH3.Y/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13;1-7(9)8-5-3-2-4-6-8;2*8-6-7-4-2-1-3-5-7;4*1-2;;/h1-12H;2-6H,1H3;2*1-6H;4*1-2H3;1H3;/q;;;;;;;;-1;/b12-11+;;;;;;;;;.
What are the key properties of benzaldehyde;carbanide;(E)-1,3-diphenylprop-2-en-1-one;ethane;1-phenylethanone;yttrium?
benzaldehyde;carbanide;(E)-1,3-diphenylprop-2-en-1-one;ethane;1-phenylethanone;yttrium has a molecular weight of 764.88 g/mol, XLogP of 13.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;carbanide;(E)-1,3-diphenylprop-2-en-1-one;ethane;1-phenylethanone;yttrium is sourced from PubChem (CID 157490612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).