3-bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;(E)-3-(3-bromophenyl)-1-phenylprop-2-en-1-one;(2,5-difluorophenyl)boronic acid;4-[3-(2,5-difluorophenyl)phenyl]-2,6-diphenylpyridine;1-phenylethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide

C101H76BBr4F4N3O6 — CID 159438195

IUPAC3-bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;(E)-3-(3-bromophenyl)-1-phenylprop-2-en-1-one;(2,5-difluorophenyl)boronic acid;4-[3-(2,5-difluorophenyl)phenyl]-2,6-diphenylpyridine;1-phenylethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide
SMILESBrc1cccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)c1.CC(=O)c1ccccc1.Fc1ccc(F)c(-c2cccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)c2)c1.O=C(/C=C/c1cccc(Br)c1)c1ccccc1.O=C(C[n+]1ccccc1)c1ccccc1.O=Cc1cccc(Br)c1.OB(O)c1cc(F)ccc1F.[Br-]
InChIInChI=1S/C29H19F2N.C23H16BrN.C15H11BrO.C13H12NO.C8H8O.C7H5BrO.C6H5BF2O2.BrH/c30-25-14-15-27(31)26(19-25)23-13-7-12-22(16-23)24-17-28(20-8-3-1-4-9-20)32-29(18-24)21-10-5-2-6-11-21;24-21-13-7-12-19(14-21)20-15-22(17-8-3-1-4-9-17)25-23(16-20)18-10-5-2-6-11-18;16-14-8-4-5-12(11-14)9-10-15(17)13-6-2-1-3-7-13;15-13(12-7-3-1-4-8-12)11-14-9-5-2-6-10-14;1-7(9)8-5-3-2-4-6-8;8-7-3-1-2-6(4-7)5-9;8-4-1-2-6(9)5(3-4)7(10)11;/h1-19H;1-16H;1-11H;1-10H,11H2;2-6H,1H3;1-5H;1-3,10-11H;1H/q;;;+1;;;;/p-1/b;;10-9+;;;;;
InChIKeyBOMWYTXGSZMVDL-ZZCLNQJOSA-M
MW1834.15 g/mol
LogP21.87
Rot. Bonds16

About 3-bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;(E)-3-(3-bromophenyl)-1-phenylprop-2-en-1-one;(2,5-difluorophenyl)boronic acid;4-[3-(2,5-difluorophenyl)phenyl]-2,6-diphenylpyridine;1-phenylethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide

3-bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;(E)-3-(3-bromophenyl)-1-phenylprop-2-en-1-one;(2,5-difluorophenyl)boronic acid;4-[3-(2,5-difluorophenyl)phenyl]-2,6-diphenylpyridine;1-phenylethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide (PubChem CID 159438195) has the molecular formula C101H76BBr4F4N3O6 and a molecular weight of 1834.15 g/mol. Its IUPAC name is 3-bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;(E)-3-(3-bromophenyl)-1-phenylprop-2-en-1-one;(2,5-difluorophenyl)boronic acid;4-[3-(2,5-difluorophenyl)phenyl]-2,6-diphenylpyridine;1-phenylethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide.

Molecular Properties

Compound Name3-bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;(E)-3-(3-bromophenyl)-1-phenylprop-2-en-1-one;(2,5-difluorophenyl)boronic acid;4-[3-(2,5-difluorophenyl)phenyl]-2,6-diphenylpyridine;1-phenylethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide
PubChem CID159438195
Molecular FormulaC101H76BBr4F4N3O6
Molecular Weight1834.15 g/mol
Exact Mass1829.25
IUPAC Name3-bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;(E)-3-(3-bromophenyl)-1-phenylprop-2-en-1-one;(2,5-difluorophenyl)boronic acid;4-[3-(2,5-difluorophenyl)phenyl]-2,6-diphenylpyridine;1-phenylethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide
SMILESBrc1cccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)c1.CC(=O)c1ccccc1.Fc1ccc(F)c(-c2cccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)c2)c1.O=C(/C=C/c1cccc(Br)c1)c1ccccc1.O=C(C[n+]1ccccc1)c1ccccc1.O=Cc1cccc(Br)c1.OB(O)c1cc(F)ccc1F.[Br-]
InChIInChI=1S/C29H19F2N.C23H16BrN.C15H11BrO.C13H12NO.C8H8O.C7H5BrO.C6H5BF2O2.BrH/c30-25-14-15-27(31)26(19-25)23-13-7-12-22(16-23)24-17-28(20-8-3-1-4-9-20)32-29(18-24)21-10-5-2-6-11-21;24-21-13-7-12-19(14-21)20-15-22(17-8-3-1-4-9-17)25-23(16-20)18-10-5-2-6-11-18;16-14-8-4-5-12(11-14)9-10-15(17)13-6-2-1-3-7-13;15-13(12-7-3-1-4-8-12)11-14-9-5-2-6-10-14;1-7(9)8-5-3-2-4-6-8;8-7-3-1-2-6(4-7)5-9;8-4-1-2-6(9)5(3-4)7(10)11;/h1-19H;1-16H;1-11H;1-10H,11H2;2-6H,1H3;1-5H;1-3,10-11H;1H/q;;;+1;;;;/p-1/b;;10-9+;;;;;
InChIKeyBOMWYTXGSZMVDL-ZZCLNQJOSA-M
XLogP21.87
TPSA138.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms119
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001834.15
LogP ≤ 521.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;(E)-3-(3-bromophenyl)-1-phenylprop-2-en-1-one;(2,5-difluorophenyl)boronic acid;4-[3-(2,5-difluorophenyl)phenyl]-2,6-diphenylpyridine;1-phenylethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;(E)-3-(3-bromophenyl)-1-phenylprop-2-en-1-one;(2,5-difluorophenyl)boronic acid;4-[3-(2,5-difluorophenyl)phenyl]-2,6-diphenylpyridine;1-phenylethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide?
The IUPAC name of 3-bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;(E)-3-(3-bromophenyl)-1-phenylprop-2-en-1-one;(2,5-difluorophenyl)boronic acid;4-[3-(2,5-difluorophenyl)phenyl]-2,6-diphenylpyridine;1-phenylethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide (CID 159438195) is 3-bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;(E)-3-(3-bromophenyl)-1-phenylprop-2-en-1-one;(2,5-difluorophenyl)boronic acid;4-[3-(2,5-difluorophenyl)phenyl]-2,6-diphenylpyridine;1-phenylethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide.
What is the SMILES notation for 3-bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;(E)-3-(3-bromophenyl)-1-phenylprop-2-en-1-one;(2,5-difluorophenyl)boronic acid;4-[3-(2,5-difluorophenyl)phenyl]-2,6-diphenylpyridine;1-phenylethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide?
The canonical SMILES for 3-bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;(E)-3-(3-bromophenyl)-1-phenylprop-2-en-1-one;(2,5-difluorophenyl)boronic acid;4-[3-(2,5-difluorophenyl)phenyl]-2,6-diphenylpyridine;1-phenylethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide is Brc1cccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)c1.CC(=O)c1ccccc1.Fc1ccc(F)c(-c2cccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)c2)c1.O=C(/C=C/c1cccc(Br)c1)c1ccccc1.O=C(C[n+]1ccccc1)c1ccccc1.O=Cc1cccc(Br)c1.OB(O)c1cc(F)ccc1F.[Br-].
What is the InChIKey of 3-bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;(E)-3-(3-bromophenyl)-1-phenylprop-2-en-1-one;(2,5-difluorophenyl)boronic acid;4-[3-(2,5-difluorophenyl)phenyl]-2,6-diphenylpyridine;1-phenylethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide?
The InChIKey is BOMWYTXGSZMVDL-ZZCLNQJOSA-M. The full InChI is InChI=1S/C29H19F2N.C23H16BrN.C15H11BrO.C13H12NO.C8H8O.C7H5BrO.C6H5BF2O2.BrH/c30-25-14-15-27(31)26(19-25)23-13-7-12-22(16-23)24-17-28(20-8-3-1-4-9-20)32-29(18-24)21-10-5-2-6-11-21;24-21-13-7-12-19(14-21)20-15-22(17-8-3-1-4-9-17)25-23(16-20)18-10-5-2-6-11-18;16-14-8-4-5-12(11-14)9-10-15(17)13-6-2-1-3-7-13;15-13(12-7-3-1-4-8-12)11-14-9-5-2-6-10-14;1-7(9)8-5-3-2-4-6-8;8-7-3-1-2-6(4-7)5-9;8-4-1-2-6(9)5(3-4)7(10)11;/h1-19H;1-16H;1-11H;1-10H,11H2;2-6H,1H3;1-5H;1-3,10-11H;1H/q;;;+1;;;;/p-1/b;;10-9+;;;;;.
What are the key properties of 3-bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;(E)-3-(3-bromophenyl)-1-phenylprop-2-en-1-one;(2,5-difluorophenyl)boronic acid;4-[3-(2,5-difluorophenyl)phenyl]-2,6-diphenylpyridine;1-phenylethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide?
3-bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;(E)-3-(3-bromophenyl)-1-phenylprop-2-en-1-one;(2,5-difluorophenyl)boronic acid;4-[3-(2,5-difluorophenyl)phenyl]-2,6-diphenylpyridine;1-phenylethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide has a molecular weight of 1834.15 g/mol, XLogP of 21.87, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;(E)-3-(3-bromophenyl)-1-phenylprop-2-en-1-one;(2,5-difluorophenyl)boronic acid;4-[3-(2,5-difluorophenyl)phenyl]-2,6-diphenylpyridine;1-phenylethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide is sourced from PubChem (CID 159438195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).