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

C101H76BBr4F4N3O6 — CID 159528883

IUPACbenzaldehyde;2-(4-bromophenyl)-4,6-diphenylpyridine;1-(4-bromophenyl)ethanone;(E)-1-(4-bromophenyl)-3-phenylprop-2-en-1-one;(2,5-difluorophenyl)boronic acid;2-[4-(2,5-difluorophenyl)phenyl]-4,6-diphenylpyridine;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide
SMILESBrc1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)n2)cc1.CC(=O)c1ccc(Br)cc1.Fc1ccc(F)c(-c2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)n3)cc2)c1.O=C(/C=C/c1ccccc1)c1ccc(Br)cc1.O=C(C[n+]1ccccc1)c1ccccc1.O=Cc1ccccc1.OB(O)c1cc(F)ccc1F.[Br-]
InChIInChI=1S/C29H19F2N.C23H16BrN.C15H11BrO.C13H12NO.C8H7BrO.C7H6O.C6H5BF2O2.BrH/c30-25-15-16-27(31)26(19-25)21-11-13-23(14-12-21)29-18-24(20-7-3-1-4-8-20)17-28(32-29)22-9-5-2-6-10-22;24-21-13-11-19(12-14-21)23-16-20(17-7-3-1-4-8-17)15-22(25-23)18-9-5-2-6-10-18;16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12;15-13(12-7-3-1-4-8-12)11-14-9-5-2-6-10-14;1-6(10)7-2-4-8(9)5-3-7;8-6-7-4-2-1-3-5-7;8-4-1-2-6(9)5(3-4)7(10)11;/h1-19H;1-16H;1-11H;1-10H,11H2;2-5H,1H3;1-6H;1-3,10-11H;1H/q;;;+1;;;;/p-1/b;;11-6+;;;;;
InChIKeyMZQCGUVQLNUDOX-GQLDVEKXSA-M
MW1834.15 g/mol
LogP21.87
Rot. Bonds16

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

benzaldehyde;2-(4-bromophenyl)-4,6-diphenylpyridine;1-(4-bromophenyl)ethanone;(E)-1-(4-bromophenyl)-3-phenylprop-2-en-1-one;(2,5-difluorophenyl)boronic acid;2-[4-(2,5-difluorophenyl)phenyl]-4,6-diphenylpyridine;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide (PubChem CID 159528883) has the molecular formula C101H76BBr4F4N3O6 and a molecular weight of 1834.15 g/mol. Its IUPAC name is benzaldehyde;2-(4-bromophenyl)-4,6-diphenylpyridine;1-(4-bromophenyl)ethanone;(E)-1-(4-bromophenyl)-3-phenylprop-2-en-1-one;(2,5-difluorophenyl)boronic acid;2-[4-(2,5-difluorophenyl)phenyl]-4,6-diphenylpyridine;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide.

Molecular Properties

Compound Namebenzaldehyde;2-(4-bromophenyl)-4,6-diphenylpyridine;1-(4-bromophenyl)ethanone;(E)-1-(4-bromophenyl)-3-phenylprop-2-en-1-one;(2,5-difluorophenyl)boronic acid;2-[4-(2,5-difluorophenyl)phenyl]-4,6-diphenylpyridine;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide
PubChem CID159528883
Molecular FormulaC101H76BBr4F4N3O6
Molecular Weight1834.15 g/mol
Exact Mass1829.25
IUPAC Namebenzaldehyde;2-(4-bromophenyl)-4,6-diphenylpyridine;1-(4-bromophenyl)ethanone;(E)-1-(4-bromophenyl)-3-phenylprop-2-en-1-one;(2,5-difluorophenyl)boronic acid;2-[4-(2,5-difluorophenyl)phenyl]-4,6-diphenylpyridine;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide
SMILESBrc1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)n2)cc1.CC(=O)c1ccc(Br)cc1.Fc1ccc(F)c(-c2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)n3)cc2)c1.O=C(/C=C/c1ccccc1)c1ccc(Br)cc1.O=C(C[n+]1ccccc1)c1ccccc1.O=Cc1ccccc1.OB(O)c1cc(F)ccc1F.[Br-]
InChIInChI=1S/C29H19F2N.C23H16BrN.C15H11BrO.C13H12NO.C8H7BrO.C7H6O.C6H5BF2O2.BrH/c30-25-15-16-27(31)26(19-25)21-11-13-23(14-12-21)29-18-24(20-7-3-1-4-8-20)17-28(32-29)22-9-5-2-6-10-22;24-21-13-11-19(12-14-21)23-16-20(17-7-3-1-4-8-17)15-22(25-23)18-9-5-2-6-10-18;16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12;15-13(12-7-3-1-4-8-12)11-14-9-5-2-6-10-14;1-6(10)7-2-4-8(9)5-3-7;8-6-7-4-2-1-3-5-7;8-4-1-2-6(9)5(3-4)7(10)11;/h1-19H;1-16H;1-11H;1-10H,11H2;2-5H,1H3;1-6H;1-3,10-11H;1H/q;;;+1;;;;/p-1/b;;11-6+;;;;;
InChIKeyMZQCGUVQLNUDOX-GQLDVEKXSA-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 benzaldehyde;2-(4-bromophenyl)-4,6-diphenylpyridine;1-(4-bromophenyl)ethanone;(E)-1-(4-bromophenyl)-3-phenylprop-2-en-1-one;(2,5-difluorophenyl)boronic acid;2-[4-(2,5-difluorophenyl)phenyl]-4,6-diphenylpyridine;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide with MolForge

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Related Compounds

2-[2-(4-Bromophenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731624
4-Bromopyridine-2-carbaldehyde;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde
CID 157064138
2-[4-(4-Bromophenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139730815
1-(4-Bromophenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139731042
2-[2-(4-Bromophenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139731097
2-[1-(4-Bromophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139739376
1-(4-Bromophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740572
5-(4-Bromophenyl)-1-phenylpentan-2-one;5-[4-(2,6-difluoro-3-pyridinyl)phenyl]-1-(4-methylphenyl)pentan-2-one;1-(4-methylphenyl)-5-(4-pyridin-3-ylphenyl)pentan-2-one
CID 157218580
benzene-1,3-dicarbaldehyde;(E)-1-(3-bromophenyl)-3-[3-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one;2-(3-bromophenyl)-4-[3-[2-(3-bromophenyl)-6-phenyl-4-pyridinyl]phenyl]-6-phenylpyridine;1-(3-bromophenyl)ethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide
CID 157220440
2-(4-bromophenyl)acetonitrile;(Z)-2-(4-bromophenyl)-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile;(Z)-2-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile;iodoethane;4-(2-phenylethynyl)benzaldehyde;(Z)-3-[4-(2-phenylethynyl)phenyl]-2-(4-pyridin-4-ylphenyl)prop-2-enenitrile;pyridin-4-ylboronic acid;hexafluorophosphate
CID 157252510
adamantan-1-amine;4-bromobenzaldehyde;N-[(4-bromophenyl)methyl]adamantan-1-amine;methane;pyridin-3-ylboronic acid;N-[(4-pyridin-3-ylphenyl)methyl]adamantan-1-amine
CID 157493138
1-(3-bromophenyl)ethanone;2-(3-bromophenyl)-6-phenyl-4-(4-phenylphenyl)pyridine;(E)-1-(3-bromophenyl)-3-(4-phenylphenyl)prop-2-en-1-one;(2,5-difluorophenyl)boronic acid;4-phenylbenzaldehyde;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide
CID 157611579

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;2-(4-bromophenyl)-4,6-diphenylpyridine;1-(4-bromophenyl)ethanone;(E)-1-(4-bromophenyl)-3-phenylprop-2-en-1-one;(2,5-difluorophenyl)boronic acid;2-[4-(2,5-difluorophenyl)phenyl]-4,6-diphenylpyridine;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide?
The IUPAC name of benzaldehyde;2-(4-bromophenyl)-4,6-diphenylpyridine;1-(4-bromophenyl)ethanone;(E)-1-(4-bromophenyl)-3-phenylprop-2-en-1-one;(2,5-difluorophenyl)boronic acid;2-[4-(2,5-difluorophenyl)phenyl]-4,6-diphenylpyridine;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide (CID 159528883) is benzaldehyde;2-(4-bromophenyl)-4,6-diphenylpyridine;1-(4-bromophenyl)ethanone;(E)-1-(4-bromophenyl)-3-phenylprop-2-en-1-one;(2,5-difluorophenyl)boronic acid;2-[4-(2,5-difluorophenyl)phenyl]-4,6-diphenylpyridine;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide.
What is the SMILES notation for benzaldehyde;2-(4-bromophenyl)-4,6-diphenylpyridine;1-(4-bromophenyl)ethanone;(E)-1-(4-bromophenyl)-3-phenylprop-2-en-1-one;(2,5-difluorophenyl)boronic acid;2-[4-(2,5-difluorophenyl)phenyl]-4,6-diphenylpyridine;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide?
The canonical SMILES for benzaldehyde;2-(4-bromophenyl)-4,6-diphenylpyridine;1-(4-bromophenyl)ethanone;(E)-1-(4-bromophenyl)-3-phenylprop-2-en-1-one;(2,5-difluorophenyl)boronic acid;2-[4-(2,5-difluorophenyl)phenyl]-4,6-diphenylpyridine;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide is Brc1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)n2)cc1.CC(=O)c1ccc(Br)cc1.Fc1ccc(F)c(-c2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)n3)cc2)c1.O=C(/C=C/c1ccccc1)c1ccc(Br)cc1.O=C(C[n+]1ccccc1)c1ccccc1.O=Cc1ccccc1.OB(O)c1cc(F)ccc1F.[Br-].
What is the InChIKey of benzaldehyde;2-(4-bromophenyl)-4,6-diphenylpyridine;1-(4-bromophenyl)ethanone;(E)-1-(4-bromophenyl)-3-phenylprop-2-en-1-one;(2,5-difluorophenyl)boronic acid;2-[4-(2,5-difluorophenyl)phenyl]-4,6-diphenylpyridine;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide?
The InChIKey is MZQCGUVQLNUDOX-GQLDVEKXSA-M. The full InChI is InChI=1S/C29H19F2N.C23H16BrN.C15H11BrO.C13H12NO.C8H7BrO.C7H6O.C6H5BF2O2.BrH/c30-25-15-16-27(31)26(19-25)21-11-13-23(14-12-21)29-18-24(20-7-3-1-4-8-20)17-28(32-29)22-9-5-2-6-10-22;24-21-13-11-19(12-14-21)23-16-20(17-7-3-1-4-8-17)15-22(25-23)18-9-5-2-6-10-18;16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12;15-13(12-7-3-1-4-8-12)11-14-9-5-2-6-10-14;1-6(10)7-2-4-8(9)5-3-7;8-6-7-4-2-1-3-5-7;8-4-1-2-6(9)5(3-4)7(10)11;/h1-19H;1-16H;1-11H;1-10H,11H2;2-5H,1H3;1-6H;1-3,10-11H;1H/q;;;+1;;;;/p-1/b;;11-6+;;;;;.
What are the key properties of benzaldehyde;2-(4-bromophenyl)-4,6-diphenylpyridine;1-(4-bromophenyl)ethanone;(E)-1-(4-bromophenyl)-3-phenylprop-2-en-1-one;(2,5-difluorophenyl)boronic acid;2-[4-(2,5-difluorophenyl)phenyl]-4,6-diphenylpyridine;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide?
benzaldehyde;2-(4-bromophenyl)-4,6-diphenylpyridine;1-(4-bromophenyl)ethanone;(E)-1-(4-bromophenyl)-3-phenylprop-2-en-1-one;(2,5-difluorophenyl)boronic acid;2-[4-(2,5-difluorophenyl)phenyl]-4,6-diphenylpyridine;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 benzaldehyde;2-(4-bromophenyl)-4,6-diphenylpyridine;1-(4-bromophenyl)ethanone;(E)-1-(4-bromophenyl)-3-phenylprop-2-en-1-one;(2,5-difluorophenyl)boronic acid;2-[4-(2,5-difluorophenyl)phenyl]-4,6-diphenylpyridine;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide is sourced from PubChem (CID 159528883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).