(1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;3-bromobenzaldehyde;butane-2,3-dione;ethanol;piperidine

C36H40Br3NO6 — CID 160854819

IUPAC(1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;3-bromobenzaldehyde;butane-2,3-dione;ethanol;piperidine
SMILESC1CCNCC1.CC(=O)C(C)=O.CCO.O=C(/C=C/c1cccc(Br)c1)C(=O)/C=C/c1cccc(Br)c1.O=Cc1cccc(Br)c1
InChIInChI=1S/C18H12Br2O2.C7H5BrO.C5H11N.C4H6O2.C2H6O/c19-15-5-1-3-13(11-15)7-9-17(21)18(22)10-8-14-4-2-6-16(20)12-14;8-7-3-1-2-6(4-7)5-9;1-2-4-6-5-3-1;1-3(5)4(2)6;1-2-3/h1-12H;1-5H;6H,1-5H2;1-2H3;3H,2H2,1H3/b9-7+,10-8+;;;;
InChIKeySJSOAOHOJJQBKS-NXPPSGHFSA-N
MW822.43 g/mol
LogP8.26
Rot. Bonds7

About (1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;3-bromobenzaldehyde;butane-2,3-dione;ethanol;piperidine

(1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;3-bromobenzaldehyde;butane-2,3-dione;ethanol;piperidine (PubChem CID 160854819) has the molecular formula C36H40Br3NO6 and a molecular weight of 822.43 g/mol. Its IUPAC name is (1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;3-bromobenzaldehyde;butane-2,3-dione;ethanol;piperidine.

Molecular Properties

Compound Name(1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;3-bromobenzaldehyde;butane-2,3-dione;ethanol;piperidine
PubChem CID160854819
Molecular FormulaC36H40Br3NO6
Molecular Weight822.43 g/mol
Exact Mass819.04
IUPAC Name(1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;3-bromobenzaldehyde;butane-2,3-dione;ethanol;piperidine
SMILESC1CCNCC1.CC(=O)C(C)=O.CCO.O=C(/C=C/c1cccc(Br)c1)C(=O)/C=C/c1cccc(Br)c1.O=Cc1cccc(Br)c1
InChIInChI=1S/C18H12Br2O2.C7H5BrO.C5H11N.C4H6O2.C2H6O/c19-15-5-1-3-13(11-15)7-9-17(21)18(22)10-8-14-4-2-6-16(20)12-14;8-7-3-1-2-6(4-7)5-9;1-2-4-6-5-3-1;1-3(5)4(2)6;1-2-3/h1-12H;1-5H;6H,1-5H2;1-2H3;3H,2H2,1H3/b9-7+,10-8+;;;;
InChIKeySJSOAOHOJJQBKS-NXPPSGHFSA-N
XLogP8.26
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.43
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-bromobenzaldehyde;ethane
CID 91121301
methyl 4-(3-bromophenyl)-2-oxobut-3-enoate
CID 70700454
3-bromobenzaldehyde;hydrobromide
CID 87841856
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
3-(3-bromophenyl)-N-cyclohexyl-N-methylprop-2-enamide
CID 3285208
3-bromobenzaldehyde;carbon monoxide;chromium
CID 11001767
piperidine;3-propan-2-ylbenzaldehyde
CID 144804603
(Z)-3-(3-bromophenyl)prop-2-enamide
CID 11775854
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
(E)-3-(3-bromophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2420624
diazanium bis((E)-3-(3-bromophenyl)prop-2-enoate)
CID 139145618
5-(3-bromophenyl)-3-oxopent-4-enoic acid
CID 56997242

Frequently Asked Questions

What is the IUPAC name of (1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;3-bromobenzaldehyde;butane-2,3-dione;ethanol;piperidine?
The IUPAC name of (1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;3-bromobenzaldehyde;butane-2,3-dione;ethanol;piperidine (CID 160854819) is (1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;3-bromobenzaldehyde;butane-2,3-dione;ethanol;piperidine.
What is the SMILES notation for (1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;3-bromobenzaldehyde;butane-2,3-dione;ethanol;piperidine?
The canonical SMILES for (1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;3-bromobenzaldehyde;butane-2,3-dione;ethanol;piperidine is C1CCNCC1.CC(=O)C(C)=O.CCO.O=C(/C=C/c1cccc(Br)c1)C(=O)/C=C/c1cccc(Br)c1.O=Cc1cccc(Br)c1.
What is the InChIKey of (1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;3-bromobenzaldehyde;butane-2,3-dione;ethanol;piperidine?
The InChIKey is SJSOAOHOJJQBKS-NXPPSGHFSA-N. The full InChI is InChI=1S/C18H12Br2O2.C7H5BrO.C5H11N.C4H6O2.C2H6O/c19-15-5-1-3-13(11-15)7-9-17(21)18(22)10-8-14-4-2-6-16(20)12-14;8-7-3-1-2-6(4-7)5-9;1-2-4-6-5-3-1;1-3(5)4(2)6;1-2-3/h1-12H;1-5H;6H,1-5H2;1-2H3;3H,2H2,1H3/b9-7+,10-8+;;;;.
What are the key properties of (1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;3-bromobenzaldehyde;butane-2,3-dione;ethanol;piperidine?
(1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;3-bromobenzaldehyde;butane-2,3-dione;ethanol;piperidine has a molecular weight of 822.43 g/mol, XLogP of 8.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;3-bromobenzaldehyde;butane-2,3-dione;ethanol;piperidine is sourced from PubChem (CID 160854819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).