4-bromobenzaldehyde;4-(4-bromophenyl)-2,6-bis(4-nitrophenyl)pyridine;1-(4-methylphenyl)ethanone

C39H29Br2N3O6 — CID 158322525

IUPAC4-bromobenzaldehyde;4-(4-bromophenyl)-2,6-bis(4-nitrophenyl)pyridine;1-(4-methylphenyl)ethanone
SMILESCC(=O)c1ccc(C)cc1.O=Cc1ccc(Br)cc1.O=[N+]([O-])c1ccc(-c2cc(-c3ccc(Br)cc3)cc(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C23H14BrN3O4.C9H10O.C7H5BrO/c24-19-7-1-15(2-8-19)18-13-22(16-3-9-20(10-4-16)26(28)29)25-23(14-18)17-5-11-21(12-6-17)27(30)31;1-7-3-5-9(6-4-7)8(2)10;8-7-3-1-6(5-9)2-4-7/h1-14H;3-6H,1-2H3;1-5H
InChIKeyGPAFUBAIPIGEDK-UHFFFAOYSA-N
MW795.48 g/mol
LogP11.12
Rot. Bonds7

About 4-bromobenzaldehyde;4-(4-bromophenyl)-2,6-bis(4-nitrophenyl)pyridine;1-(4-methylphenyl)ethanone

4-bromobenzaldehyde;4-(4-bromophenyl)-2,6-bis(4-nitrophenyl)pyridine;1-(4-methylphenyl)ethanone (PubChem CID 158322525) has the molecular formula C39H29Br2N3O6 and a molecular weight of 795.48 g/mol. Its IUPAC name is 4-bromobenzaldehyde;4-(4-bromophenyl)-2,6-bis(4-nitrophenyl)pyridine;1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name4-bromobenzaldehyde;4-(4-bromophenyl)-2,6-bis(4-nitrophenyl)pyridine;1-(4-methylphenyl)ethanone
PubChem CID158322525
Molecular FormulaC39H29Br2N3O6
Molecular Weight795.48 g/mol
Exact Mass793.04
IUPAC Name4-bromobenzaldehyde;4-(4-bromophenyl)-2,6-bis(4-nitrophenyl)pyridine;1-(4-methylphenyl)ethanone
SMILESCC(=O)c1ccc(C)cc1.O=Cc1ccc(Br)cc1.O=[N+]([O-])c1ccc(-c2cc(-c3ccc(Br)cc3)cc(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C23H14BrN3O4.C9H10O.C7H5BrO/c24-19-7-1-15(2-8-19)18-13-22(16-3-9-20(10-4-16)26(28)29)25-23(14-18)17-5-11-21(12-6-17)27(30)31;1-7-3-5-9(6-4-7)8(2)10;8-7-3-1-6(5-9)2-4-7/h1-14H;3-6H,1-2H3;1-5H
InChIKeyGPAFUBAIPIGEDK-UHFFFAOYSA-N
XLogP11.12
TPSA133.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.48
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-Bromophenyl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide
CID 118153386
4-[2-(2-Bromophenyl)-6-(4-nitrophenyl)-4-pyridinyl]benzamide
CID 118153407
2-(4-Bromophenyl)-7,7-dimethyl-4-(4-nitrophenyl)-6,8-dihydroquinolin-5-one
CID 139214348
4-[6-[(E)-2-(4-nitrophenyl)ethenyl]-2-pyridinyl]benzaldehyde
CID 135323243
2,6-Bis(3-bromophenyl)-4-(4-phenylphenyl)pyridine;1-(3-bromophenyl)ethanone;4-phenylbenzaldehyde
CID 157273401
Acetic acid;azane;2,6-bis(3-bromophenyl)-4-(4-bromophenyl)pyridine;4-bromobenzaldehyde;1-(3-bromophenyl)ethanone
CID 159095884
Acetic acid;azane;benzaldehyde;2,6-bis(3-bromophenyl)-4-phenylpyridine;1-(3-bromophenyl)ethanone
CID 159274869
2,6-Bis(4-bromophenyl)-4-(4-phenylphenyl)pyridine;1-(4-bromophenyl)ethanone;4-phenylbenzaldehyde
CID 161259091
4-Bromobenzaldehyde;4-(4-bromophenyl)-2,6-diphenylpyridine;4-(4-ethenylphenyl)-2,6-diphenylpyridine;1-phenylethanone
CID 161636362
Benzaldehyde;2,6-bis(3-bromophenyl)-4-phenylpyridine;1-(3-bromophenyl)ethanone;3-[6-(3-formylphenyl)-4-phenyl-2-pyridinyl]benzaldehyde
CID 161756910
(E)-3-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 125737252
(Z)-1-(4-bromophenyl)-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-en-1-one
CID 125739531

Frequently Asked Questions

What is the IUPAC name of 4-bromobenzaldehyde;4-(4-bromophenyl)-2,6-bis(4-nitrophenyl)pyridine;1-(4-methylphenyl)ethanone?
The IUPAC name of 4-bromobenzaldehyde;4-(4-bromophenyl)-2,6-bis(4-nitrophenyl)pyridine;1-(4-methylphenyl)ethanone (CID 158322525) is 4-bromobenzaldehyde;4-(4-bromophenyl)-2,6-bis(4-nitrophenyl)pyridine;1-(4-methylphenyl)ethanone.
What is the SMILES notation for 4-bromobenzaldehyde;4-(4-bromophenyl)-2,6-bis(4-nitrophenyl)pyridine;1-(4-methylphenyl)ethanone?
The canonical SMILES for 4-bromobenzaldehyde;4-(4-bromophenyl)-2,6-bis(4-nitrophenyl)pyridine;1-(4-methylphenyl)ethanone is CC(=O)c1ccc(C)cc1.O=Cc1ccc(Br)cc1.O=[N+]([O-])c1ccc(-c2cc(-c3ccc(Br)cc3)cc(-c3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of 4-bromobenzaldehyde;4-(4-bromophenyl)-2,6-bis(4-nitrophenyl)pyridine;1-(4-methylphenyl)ethanone?
The InChIKey is GPAFUBAIPIGEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrN3O4.C9H10O.C7H5BrO/c24-19-7-1-15(2-8-19)18-13-22(16-3-9-20(10-4-16)26(28)29)25-23(14-18)17-5-11-21(12-6-17)27(30)31;1-7-3-5-9(6-4-7)8(2)10;8-7-3-1-6(5-9)2-4-7/h1-14H;3-6H,1-2H3;1-5H.
What are the key properties of 4-bromobenzaldehyde;4-(4-bromophenyl)-2,6-bis(4-nitrophenyl)pyridine;1-(4-methylphenyl)ethanone?
4-bromobenzaldehyde;4-(4-bromophenyl)-2,6-bis(4-nitrophenyl)pyridine;1-(4-methylphenyl)ethanone has a molecular weight of 795.48 g/mol, XLogP of 11.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobenzaldehyde;4-(4-bromophenyl)-2,6-bis(4-nitrophenyl)pyridine;1-(4-methylphenyl)ethanone is sourced from PubChem (CID 158322525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).