3,5-dibromobenzaldehyde;(E)-3-(3,5-dibromophenyl)-1-(4-phenylphenyl)prop-2-en-1-one;1-(4-phenylphenyl)ethanone

C42H30Br4O3 — CID 160690229

IUPAC3,5-dibromobenzaldehyde;(E)-3-(3,5-dibromophenyl)-1-(4-phenylphenyl)prop-2-en-1-one;1-(4-phenylphenyl)ethanone
SMILESCC(=O)c1ccc(-c2ccccc2)cc1.O=C(/C=C/c1cc(Br)cc(Br)c1)c1ccc(-c2ccccc2)cc1.O=Cc1cc(Br)cc(Br)c1
InChIInChI=1S/C21H14Br2O.C14H12O.C7H4Br2O/c22-19-12-15(13-20(23)14-19)6-11-21(24)18-9-7-17(8-10-18)16-4-2-1-3-5-16;1-11(15)12-7-9-14(10-8-12)13-5-3-2-4-6-13;8-6-1-5(4-10)2-7(9)3-6/h1-14H;2-10H,1H3;1-4H/b11-6+;;
InChIKeyRPHRXXGIOCABTI-QVLKBJGCSA-N
MW902.32 g/mol
LogP13.35
Rot. Bonds7

About 3,5-dibromobenzaldehyde;(E)-3-(3,5-dibromophenyl)-1-(4-phenylphenyl)prop-2-en-1-one;1-(4-phenylphenyl)ethanone

3,5-dibromobenzaldehyde;(E)-3-(3,5-dibromophenyl)-1-(4-phenylphenyl)prop-2-en-1-one;1-(4-phenylphenyl)ethanone (PubChem CID 160690229) has the molecular formula C42H30Br4O3 and a molecular weight of 902.32 g/mol. Its IUPAC name is 3,5-dibromobenzaldehyde;(E)-3-(3,5-dibromophenyl)-1-(4-phenylphenyl)prop-2-en-1-one;1-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name3,5-dibromobenzaldehyde;(E)-3-(3,5-dibromophenyl)-1-(4-phenylphenyl)prop-2-en-1-one;1-(4-phenylphenyl)ethanone
PubChem CID160690229
Molecular FormulaC42H30Br4O3
Molecular Weight902.32 g/mol
Exact Mass897.89
IUPAC Name3,5-dibromobenzaldehyde;(E)-3-(3,5-dibromophenyl)-1-(4-phenylphenyl)prop-2-en-1-one;1-(4-phenylphenyl)ethanone
SMILESCC(=O)c1ccc(-c2ccccc2)cc1.O=C(/C=C/c1cc(Br)cc(Br)c1)c1ccc(-c2ccccc2)cc1.O=Cc1cc(Br)cc(Br)c1
InChIInChI=1S/C21H14Br2O.C14H12O.C7H4Br2O/c22-19-12-15(13-20(23)14-19)6-11-21(24)18-9-7-17(8-10-18)16-4-2-1-3-5-16;1-11(15)12-7-9-14(10-8-12)13-5-3-2-4-6-13;8-6-1-5(4-10)2-7(9)3-6/h1-14H;2-10H,1H3;1-4H/b11-6+;;
InChIKeyRPHRXXGIOCABTI-QVLKBJGCSA-N
XLogP13.35
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.32
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,5-dibromophenyl)-1-(4-phenylphenyl)prop-2-en-1-one;(Z)-pent-2-ene
CID 145297593
4-bromobenzaldehyde;(E)-3-(4-bromophenyl)-1-phenylprop-2-en-1-one;1-phenylethanone
CID 162251763
benzenecarboximidamide;3-bromo-5-phenylbenzaldehyde;4-(3-bromo-5-phenylphenyl)-2,6-diphenylpyrimidine;(E)-3-(3-bromo-5-phenylphenyl)-1-phenylprop-2-en-1-one;1,3-dibromo-5-phenylbenzene;3-(2,6-diphenylpyrimidin-4-yl)-5-phenylbenzaldehyde;(E)-3-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-1-phenylprop-2-en-1-one;bis(1-phenylethanone);dihydrochloride
CID 159297719
3-[3-[3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl]-1-(4-phenylphenyl)prop-2-en-1-one
CID 3939138
(E)-3-azulen-2-yl-1-azulen-6-ylprop-2-en-1-one
CID 101376278
benzaldehyde;carbanide;(E)-1,3-diphenylprop-2-en-1-one;ethane;1-phenylethanone;yttrium
CID 157490612
1,3-diphenylprop-2-en-1-one;1-phenylethanone
CID 174503115
(Z)-3-(4-methylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12643319
(E)-3-(3-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 6282407
(E)-3-(3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12632556
1-(3-bromophenyl)-3-(3,5-dibromophenyl)prop-2-en-1-one
CID 123139887
ethane;1-(4-phenylphenyl)ethanone
CID 123256888

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromobenzaldehyde;(E)-3-(3,5-dibromophenyl)-1-(4-phenylphenyl)prop-2-en-1-one;1-(4-phenylphenyl)ethanone?
The IUPAC name of 3,5-dibromobenzaldehyde;(E)-3-(3,5-dibromophenyl)-1-(4-phenylphenyl)prop-2-en-1-one;1-(4-phenylphenyl)ethanone (CID 160690229) is 3,5-dibromobenzaldehyde;(E)-3-(3,5-dibromophenyl)-1-(4-phenylphenyl)prop-2-en-1-one;1-(4-phenylphenyl)ethanone.
What is the SMILES notation for 3,5-dibromobenzaldehyde;(E)-3-(3,5-dibromophenyl)-1-(4-phenylphenyl)prop-2-en-1-one;1-(4-phenylphenyl)ethanone?
The canonical SMILES for 3,5-dibromobenzaldehyde;(E)-3-(3,5-dibromophenyl)-1-(4-phenylphenyl)prop-2-en-1-one;1-(4-phenylphenyl)ethanone is CC(=O)c1ccc(-c2ccccc2)cc1.O=C(/C=C/c1cc(Br)cc(Br)c1)c1ccc(-c2ccccc2)cc1.O=Cc1cc(Br)cc(Br)c1.
What is the InChIKey of 3,5-dibromobenzaldehyde;(E)-3-(3,5-dibromophenyl)-1-(4-phenylphenyl)prop-2-en-1-one;1-(4-phenylphenyl)ethanone?
The InChIKey is RPHRXXGIOCABTI-QVLKBJGCSA-N. The full InChI is InChI=1S/C21H14Br2O.C14H12O.C7H4Br2O/c22-19-12-15(13-20(23)14-19)6-11-21(24)18-9-7-17(8-10-18)16-4-2-1-3-5-16;1-11(15)12-7-9-14(10-8-12)13-5-3-2-4-6-13;8-6-1-5(4-10)2-7(9)3-6/h1-14H;2-10H,1H3;1-4H/b11-6+;;.
What are the key properties of 3,5-dibromobenzaldehyde;(E)-3-(3,5-dibromophenyl)-1-(4-phenylphenyl)prop-2-en-1-one;1-(4-phenylphenyl)ethanone?
3,5-dibromobenzaldehyde;(E)-3-(3,5-dibromophenyl)-1-(4-phenylphenyl)prop-2-en-1-one;1-(4-phenylphenyl)ethanone has a molecular weight of 902.32 g/mol, XLogP of 13.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromobenzaldehyde;(E)-3-(3,5-dibromophenyl)-1-(4-phenylphenyl)prop-2-en-1-one;1-(4-phenylphenyl)ethanone is sourced from PubChem (CID 160690229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).