acetic acid;azane;benzaldehyde;2,6-bis(3-bromophenyl)-4-phenylpyridine;1-(3-bromophenyl)ethanone

C40H35Br3N2O4 — CID 159274869

IUPACacetic acid;azane;benzaldehyde;2,6-bis(3-bromophenyl)-4-phenylpyridine;1-(3-bromophenyl)ethanone
SMILESBrc1cccc(-c2cc(-c3ccccc3)cc(-c3cccc(Br)c3)n2)c1.CC(=O)O.CC(=O)c1cccc(Br)c1.N.O=Cc1ccccc1
InChIInChI=1S/C23H15Br2N.C8H7BrO.C7H6O.C2H4O2.H3N/c24-20-10-4-8-17(12-20)22-14-19(16-6-2-1-3-7-16)15-23(26-22)18-9-5-11-21(25)13-18;1-6(10)7-3-2-4-8(9)5-7;8-6-7-4-2-1-3-5-7;1-2(3)4;/h1-15H;2-5H,1H3;1-6H;1H3,(H,3,4);1H3
InChIKeyGKKLCSLAZHYIFV-UHFFFAOYSA-N
MW847.44 g/mol
LogP12.01
Rot. Bonds5

About acetic acid;azane;benzaldehyde;2,6-bis(3-bromophenyl)-4-phenylpyridine;1-(3-bromophenyl)ethanone

acetic acid;azane;benzaldehyde;2,6-bis(3-bromophenyl)-4-phenylpyridine;1-(3-bromophenyl)ethanone (PubChem CID 159274869) has the molecular formula C40H35Br3N2O4 and a molecular weight of 847.44 g/mol. Its IUPAC name is acetic acid;azane;benzaldehyde;2,6-bis(3-bromophenyl)-4-phenylpyridine;1-(3-bromophenyl)ethanone.

Molecular Properties

Compound Nameacetic acid;azane;benzaldehyde;2,6-bis(3-bromophenyl)-4-phenylpyridine;1-(3-bromophenyl)ethanone
PubChem CID159274869
Molecular FormulaC40H35Br3N2O4
Molecular Weight847.44 g/mol
Exact Mass844.01
IUPAC Nameacetic acid;azane;benzaldehyde;2,6-bis(3-bromophenyl)-4-phenylpyridine;1-(3-bromophenyl)ethanone
SMILESBrc1cccc(-c2cc(-c3ccccc3)cc(-c3cccc(Br)c3)n2)c1.CC(=O)O.CC(=O)c1cccc(Br)c1.N.O=Cc1ccccc1
InChIInChI=1S/C23H15Br2N.C8H7BrO.C7H6O.C2H4O2.H3N/c24-20-10-4-8-17(12-20)22-14-19(16-6-2-1-3-7-16)15-23(26-22)18-9-5-11-21(25)13-18;1-6(10)7-3-2-4-8(9)5-7;8-6-7-4-2-1-3-5-7;1-2(3)4;/h1-15H;2-5H,1H3;1-6H;1H3,(H,3,4);1H3
InChIKeyGKKLCSLAZHYIFV-UHFFFAOYSA-N
XLogP12.01
TPSA119.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.44
LogP ≤ 512.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-Bis(3-bromophenyl)-4-(4-phenylphenyl)pyridine;1-(3-bromophenyl)ethanone;4-phenylbenzaldehyde
CID 157273401
3-Bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]carbazole;1-phenylethanone
CID 158021360
acetic acid;azane;2-(3-bromophenyl)-6-[6-(3-bromophenyl)-4-phenyl-2-pyridinyl]-4-phenylpyridine;1-(3-bromophenyl)-2-pyridin-1-ium-1-ylethanone;(1E,5E)-1,6-diphenylhexa-1,5-diene-3,4-dione;ethanol;bromide
CID 158178438
Acetic acid;azane;3-fluorobenzaldehyde;1-(3-fluorophenyl)ethanone;2,4,6-tris(3-fluorophenyl)pyridine
CID 158220528
4-Bromobenzaldehyde;4-(4-bromophenyl)-2,6-bis(4-nitrophenyl)pyridine;1-(4-methylphenyl)ethanone
CID 158322525
acetic acid;azane;4-[3-bromo-5-(2,6-diphenyl-4-pyridinyl)phenyl]-2,6-diphenylpyridine;(E)-3-[3-bromo-5-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-1-phenylprop-2-en-1-one;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide
CID 158672701
Acetic acid;azane;2,6-bis(3-bromophenyl)-4-(4-bromophenyl)pyridine;4-bromobenzaldehyde;1-(3-bromophenyl)ethanone
CID 159095884
Acetic acid;azane;2,6-bis(4-iodophenyl)-4-(4-phenylphenyl)pyridine;1-(4-iodophenyl)ethanone;methane;4-phenylbenzaldehyde
CID 159297036
4-Bromo-3,5-dimethylbenzaldehyde;1-(4-bromo-3,5-dimethylphenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;2,4,6-tris(4-bromo-3,5-dimethylphenyl)pyridine;2,4,6-tris(4-diphenylphosphoryl-3,5-dimethylphenyl)pyridine
CID 159599519
3-Bromo-4-methylbenzaldehyde;1-(3-bromo-4-methylphenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;methane;2,4,6-tris(3-bromo-4-methylphenyl)pyridine;2,4,6-tris(3-diphenylphosphoryl-4-methylphenyl)pyridine
CID 160321482
Acetic acid;(2-aminophenyl)-phenylmethanone;1-(3-bromophenyl)ethanone;2-(3-bromophenyl)-4-phenylquinoline
CID 160345598
3-Bromobenzaldehyde;1-(3-bromophenyl)ethanone;chloro(diphenyl)phosphane;hydrogen peroxide;methane;2,4,6-tris(3-bromophenyl)pyridine;2,4,6-tris(3-diphenylphosphorylphenyl)pyridine
CID 161225929

Frequently Asked Questions

What is the IUPAC name of acetic acid;azane;benzaldehyde;2,6-bis(3-bromophenyl)-4-phenylpyridine;1-(3-bromophenyl)ethanone?
The IUPAC name of acetic acid;azane;benzaldehyde;2,6-bis(3-bromophenyl)-4-phenylpyridine;1-(3-bromophenyl)ethanone (CID 159274869) is acetic acid;azane;benzaldehyde;2,6-bis(3-bromophenyl)-4-phenylpyridine;1-(3-bromophenyl)ethanone.
What is the SMILES notation for acetic acid;azane;benzaldehyde;2,6-bis(3-bromophenyl)-4-phenylpyridine;1-(3-bromophenyl)ethanone?
The canonical SMILES for acetic acid;azane;benzaldehyde;2,6-bis(3-bromophenyl)-4-phenylpyridine;1-(3-bromophenyl)ethanone is Brc1cccc(-c2cc(-c3ccccc3)cc(-c3cccc(Br)c3)n2)c1.CC(=O)O.CC(=O)c1cccc(Br)c1.N.O=Cc1ccccc1.
What is the InChIKey of acetic acid;azane;benzaldehyde;2,6-bis(3-bromophenyl)-4-phenylpyridine;1-(3-bromophenyl)ethanone?
The InChIKey is GKKLCSLAZHYIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Br2N.C8H7BrO.C7H6O.C2H4O2.H3N/c24-20-10-4-8-17(12-20)22-14-19(16-6-2-1-3-7-16)15-23(26-22)18-9-5-11-21(25)13-18;1-6(10)7-3-2-4-8(9)5-7;8-6-7-4-2-1-3-5-7;1-2(3)4;/h1-15H;2-5H,1H3;1-6H;1H3,(H,3,4);1H3.
What are the key properties of acetic acid;azane;benzaldehyde;2,6-bis(3-bromophenyl)-4-phenylpyridine;1-(3-bromophenyl)ethanone?
acetic acid;azane;benzaldehyde;2,6-bis(3-bromophenyl)-4-phenylpyridine;1-(3-bromophenyl)ethanone has a molecular weight of 847.44 g/mol, XLogP of 12.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;azane;benzaldehyde;2,6-bis(3-bromophenyl)-4-phenylpyridine;1-(3-bromophenyl)ethanone is sourced from PubChem (CID 159274869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).