actinium;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;hydroxy hydrogen sulfate;methane;1-phenylethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide

C105H94AcBBr4F4N3O11S — CID 158051173

About actinium;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;hydroxy hydrogen sulfate;methane;1-phenylethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide

actinium;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;hydroxy hydrogen sulfate;methane;1-phenylethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide (PubChem CID 158051173) has the molecular formula C105H94AcBBr4F4N3O11S and a molecular weight of 2239.40 g/mol. Its IUPAC name is actinium;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;hydroxy hydrogen sulfate;methane;1-phenylethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide.

Molecular Properties

• Compound Name: actinium;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;hydroxy hydrogen sulfate;methane;1-phenylethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide
• PubChem CID: 158051173
• Molecular Formula: C105H94AcBBr4F4N3O11S
• Molecular Weight: 2239.40 g/mol
• Exact Mass: 2234.36
• IUPAC Name: actinium;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;hydroxy hydrogen sulfate;methane;1-phenylethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide
• SMILES: Brc1cccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)c1.C.C.C.C.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.O=S(=O)(O)OO.OB(O)c1cc(F)ccc1F.[Ac].[Br-]
• InChI: InChI=1S/C29H19F2N.C23H16BrN.C15H11BrO.C13H12NO.C8H8O.C7H5BrO.C6H5BF2O2.4CH4.Ac.BrH.H2O5S/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;;;;;;;1-5-6(2,3)4/h1-19H;1-16H;1-11H;1-10H,11H2;2-6H,1H3;1-5H;1-3,10-11H;4*1H4;;1H;1H,(H,2,3,4)/q;;;+1;;;;;;;;;;/p-1/b;;10-9+
• InChIKey: UIGNSWJNYHXCBS-XVHNTHINSA-M
• XLogP: 23.70
• TPSA: 222.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2239.40
LogP ≤ 5	23.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of actinium;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;hydroxy hydrogen sulfate;methane;1-phenylethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide?

The IUPAC name of actinium;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;hydroxy hydrogen sulfate;methane;1-phenylethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide (CID 158051173) is actinium;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;hydroxy hydrogen sulfate;methane;1-phenylethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide.

What is the SMILES notation for actinium;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;hydroxy hydrogen sulfate;methane;1-phenylethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide?

The canonical SMILES for actinium;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;hydroxy hydrogen sulfate;methane;1-phenylethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide is Brc1cccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)c1.C.C.C.C.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.O=S(=O)(O)OO.OB(O)c1cc(F)ccc1F.[Ac].[Br-].

What is the InChIKey of actinium;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;hydroxy hydrogen sulfate;methane;1-phenylethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide?

The InChIKey is UIGNSWJNYHXCBS-XVHNTHINSA-M. The full InChI is InChI=1S/C29H19F2N.C23H16BrN.C15H11BrO.C13H12NO.C8H8O.C7H5BrO.C6H5BF2O2.4CH4.Ac.BrH.H2O5S/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;;;;;;;1-5-6(2,3)4/h1-19H;1-16H;1-11H;1-10H,11H2;2-6H,1H3;1-5H;1-3,10-11H;4*1H4;;1H;1H,(H,2,3,4)/q;;;+1;;;;;;;;;;/p-1/b;;10-9+;;;;;;;;;;;.

What are the key properties of actinium;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;hydroxy hydrogen sulfate;methane;1-phenylethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide?

actinium;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;hydroxy hydrogen sulfate;methane;1-phenylethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide has a molecular weight of 2239.40 g/mol, XLogP of 23.70, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;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;hydroxy hydrogen sulfate;methane;1-phenylethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide is sourced from PubChem (CID 158051173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).