4-bromopyridine;tert-butyl 4-(4-formylphenyl)pyridin-1-ium-1-carboxylate;tert-butyl 4-(4-methoxycarbonylphenyl)pyridin-1-ium-1-carboxylate;(4-methoxycarbonylphenyl)boronic acid;methyl 4-pyridin-4-ylbenzoate

C61H62BBrN4O13+2 — CID 159795096

IUPAC4-bromopyridine;tert-butyl 4-(4-formylphenyl)pyridin-1-ium-1-carboxylate;tert-butyl 4-(4-methoxycarbonylphenyl)pyridin-1-ium-1-carboxylate;(4-methoxycarbonylphenyl)boronic acid;methyl 4-pyridin-4-ylbenzoate
SMILESBrc1ccncc1.CC(C)(C)OC(=O)[n+]1ccc(-c2ccc(C=O)cc2)cc1.COC(=O)c1ccc(-c2cc[n+](C(=O)OC(C)(C)C)cc2)cc1.COC(=O)c1ccc(-c2ccncc2)cc1.COC(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C18H20NO4.C17H18NO3.C13H11NO2.C8H9BO4.C5H4BrN/c1-18(2,3)23-17(21)19-11-9-14(10-12-19)13-5-7-15(8-6-13)16(20)22-4;1-17(2,3)21-16(20)18-10-8-15(9-11-18)14-6-4-13(12-19)5-7-14;1-16-13(15)12-4-2-10(3-5-12)11-6-8-14-9-7-11;1-13-8(10)6-2-4-7(5-3-6)9(11)12;6-5-1-3-7-4-2-5/h5-12H,1-4H3;4-12H,1-3H3;2-9H,1H3;2-5,11-12H,1H3;1-4H/q2*+1;;;
InChIKeyBNMRSZAQDFGHEC-UHFFFAOYSA-N
MW1149.90 g/mol
LogP9.98
Rot. Bonds8

About 4-bromopyridine;tert-butyl 4-(4-formylphenyl)pyridin-1-ium-1-carboxylate;tert-butyl 4-(4-methoxycarbonylphenyl)pyridin-1-ium-1-carboxylate;(4-methoxycarbonylphenyl)boronic acid;methyl 4-pyridin-4-ylbenzoate

4-bromopyridine;tert-butyl 4-(4-formylphenyl)pyridin-1-ium-1-carboxylate;tert-butyl 4-(4-methoxycarbonylphenyl)pyridin-1-ium-1-carboxylate;(4-methoxycarbonylphenyl)boronic acid;methyl 4-pyridin-4-ylbenzoate (PubChem CID 159795096) has the molecular formula C61H62BBrN4O13+2 and a molecular weight of 1149.90 g/mol. Its IUPAC name is 4-bromopyridine;tert-butyl 4-(4-formylphenyl)pyridin-1-ium-1-carboxylate;tert-butyl 4-(4-methoxycarbonylphenyl)pyridin-1-ium-1-carboxylate;(4-methoxycarbonylphenyl)boronic acid;methyl 4-pyridin-4-ylbenzoate.

Molecular Properties

Compound Name4-bromopyridine;tert-butyl 4-(4-formylphenyl)pyridin-1-ium-1-carboxylate;tert-butyl 4-(4-methoxycarbonylphenyl)pyridin-1-ium-1-carboxylate;(4-methoxycarbonylphenyl)boronic acid;methyl 4-pyridin-4-ylbenzoate
PubChem CID159795096
Molecular FormulaC61H62BBrN4O13+2
Molecular Weight1149.90 g/mol
Exact Mass1148.36
IUPAC Name4-bromopyridine;tert-butyl 4-(4-formylphenyl)pyridin-1-ium-1-carboxylate;tert-butyl 4-(4-methoxycarbonylphenyl)pyridin-1-ium-1-carboxylate;(4-methoxycarbonylphenyl)boronic acid;methyl 4-pyridin-4-ylbenzoate
SMILESBrc1ccncc1.CC(C)(C)OC(=O)[n+]1ccc(-c2ccc(C=O)cc2)cc1.COC(=O)c1ccc(-c2cc[n+](C(=O)OC(C)(C)C)cc2)cc1.COC(=O)c1ccc(-c2ccncc2)cc1.COC(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C18H20NO4.C17H18NO3.C13H11NO2.C8H9BO4.C5H4BrN/c1-18(2,3)23-17(21)19-11-9-14(10-12-19)13-5-7-15(8-6-13)16(20)22-4;1-17(2,3)21-16(20)18-10-8-15(9-11-18)14-6-4-13(12-19)5-7-14;1-16-13(15)12-4-2-10(3-5-12)11-6-8-14-9-7-11;1-13-8(10)6-2-4-7(5-3-6)9(11)12;6-5-1-3-7-4-2-5/h5-12H,1-4H3;4-12H,1-3H3;2-9H,1H3;2-5,11-12H,1H3;1-4H/q2*+1;;;
InChIKeyBNMRSZAQDFGHEC-UHFFFAOYSA-N
XLogP9.98
TPSA222.57 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001149.90
LogP ≤ 59.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-bromopyridine;tert-butyl 4-(4-formylphenyl)pyridin-1-ium-1-carboxylate;tert-butyl 4-(4-methoxycarbonylphenyl)pyridin-1-ium-1-carboxylate;(4-methoxycarbonylphenyl)boronic acid;methyl 4-pyridin-4-ylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

bis(N,N-dimethylformamide);bis(4-pyridin-4-ylpyridine);4-[2,3,4-tris(4-carboxyphenyl)cyclobutyl]benzoic acid
CID 139196559
1-Bromohexane;[6-(1-hexylpyridin-1-ium-4-yl)-2-phenyl-4-pyridin-4-yl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexyl] benzoate;[2-phenyl-4-pyridin-4-yl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybutyl] benzoate
CID 91069068
Methyl 4-[[4-[1-[3-[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
CID 134277889
3-bromopyridine-4-carboxylic acid;tert-butyl 4-[4-(hydroxymethyl)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 3-bromopyridine-4-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-4-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-4-carboxylate
CID 157450361
methyl 4-[(4-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-pyridin-4-ylanilino)methyl]benzoate;pyridin-4-ylboronic acid
CID 157527547
tert-butyl (1S)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-6-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-6-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 157549866
2-(4-bromophenyl)acetic acid;2-(4-bromophenyl)-N-(pyridin-4-ylmethyl)acetamide;ethyl 4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]benzoate;methane;pyridin-4-ylmethanamine
CID 157805024
tert-butyl (1S)-6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158106053
methyl 4-[[4-bromo-N-(piperidine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid
CID 158244590
Magnesium;3-[4-[4-(bromomethyl)phenyl]phenyl]pyridine;1-[4-(4-bromophenyl)phenyl]ethanone;3-[4-(4-but-3-enylphenyl)phenyl]pyridine;hydride;oxolane;prop-1-ene;pyridin-3-ylboronic acid;4-(4-pyridin-3-ylphenyl)benzoic acid;1-[4-(4-pyridin-3-ylphenyl)phenyl]ethanone;[4-(4-pyridin-3-ylphenyl)phenyl]methanol;bromide
CID 159733866
methane;methyl 4-[[3-bromo-N-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate;pyridin-3-ylboronic acid
CID 159899020
4-Bromopyridine;tert-butyl 4-(4-formylphenyl)piperidine-1-carboxylate;tert-butyl 4-(4-methoxycarbonylphenyl)piperidine-1-carboxylate;(4-methoxycarbonylphenyl)boronic acid;methyl 4-pyridin-4-ylbenzoate
CID 159902018

Frequently Asked Questions

What is the IUPAC name of 4-bromopyridine;tert-butyl 4-(4-formylphenyl)pyridin-1-ium-1-carboxylate;tert-butyl 4-(4-methoxycarbonylphenyl)pyridin-1-ium-1-carboxylate;(4-methoxycarbonylphenyl)boronic acid;methyl 4-pyridin-4-ylbenzoate?
The IUPAC name of 4-bromopyridine;tert-butyl 4-(4-formylphenyl)pyridin-1-ium-1-carboxylate;tert-butyl 4-(4-methoxycarbonylphenyl)pyridin-1-ium-1-carboxylate;(4-methoxycarbonylphenyl)boronic acid;methyl 4-pyridin-4-ylbenzoate (CID 159795096) is 4-bromopyridine;tert-butyl 4-(4-formylphenyl)pyridin-1-ium-1-carboxylate;tert-butyl 4-(4-methoxycarbonylphenyl)pyridin-1-ium-1-carboxylate;(4-methoxycarbonylphenyl)boronic acid;methyl 4-pyridin-4-ylbenzoate.
What is the SMILES notation for 4-bromopyridine;tert-butyl 4-(4-formylphenyl)pyridin-1-ium-1-carboxylate;tert-butyl 4-(4-methoxycarbonylphenyl)pyridin-1-ium-1-carboxylate;(4-methoxycarbonylphenyl)boronic acid;methyl 4-pyridin-4-ylbenzoate?
The canonical SMILES for 4-bromopyridine;tert-butyl 4-(4-formylphenyl)pyridin-1-ium-1-carboxylate;tert-butyl 4-(4-methoxycarbonylphenyl)pyridin-1-ium-1-carboxylate;(4-methoxycarbonylphenyl)boronic acid;methyl 4-pyridin-4-ylbenzoate is Brc1ccncc1.CC(C)(C)OC(=O)[n+]1ccc(-c2ccc(C=O)cc2)cc1.COC(=O)c1ccc(-c2cc[n+](C(=O)OC(C)(C)C)cc2)cc1.COC(=O)c1ccc(-c2ccncc2)cc1.COC(=O)c1ccc(B(O)O)cc1.
What is the InChIKey of 4-bromopyridine;tert-butyl 4-(4-formylphenyl)pyridin-1-ium-1-carboxylate;tert-butyl 4-(4-methoxycarbonylphenyl)pyridin-1-ium-1-carboxylate;(4-methoxycarbonylphenyl)boronic acid;methyl 4-pyridin-4-ylbenzoate?
The InChIKey is BNMRSZAQDFGHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20NO4.C17H18NO3.C13H11NO2.C8H9BO4.C5H4BrN/c1-18(2,3)23-17(21)19-11-9-14(10-12-19)13-5-7-15(8-6-13)16(20)22-4;1-17(2,3)21-16(20)18-10-8-15(9-11-18)14-6-4-13(12-19)5-7-14;1-16-13(15)12-4-2-10(3-5-12)11-6-8-14-9-7-11;1-13-8(10)6-2-4-7(5-3-6)9(11)12;6-5-1-3-7-4-2-5/h5-12H,1-4H3;4-12H,1-3H3;2-9H,1H3;2-5,11-12H,1H3;1-4H/q2*+1;;;.
What are the key properties of 4-bromopyridine;tert-butyl 4-(4-formylphenyl)pyridin-1-ium-1-carboxylate;tert-butyl 4-(4-methoxycarbonylphenyl)pyridin-1-ium-1-carboxylate;(4-methoxycarbonylphenyl)boronic acid;methyl 4-pyridin-4-ylbenzoate?
4-bromopyridine;tert-butyl 4-(4-formylphenyl)pyridin-1-ium-1-carboxylate;tert-butyl 4-(4-methoxycarbonylphenyl)pyridin-1-ium-1-carboxylate;(4-methoxycarbonylphenyl)boronic acid;methyl 4-pyridin-4-ylbenzoate has a molecular weight of 1149.90 g/mol, XLogP of 9.98, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromopyridine;tert-butyl 4-(4-formylphenyl)pyridin-1-ium-1-carboxylate;tert-butyl 4-(4-methoxycarbonylphenyl)pyridin-1-ium-1-carboxylate;(4-methoxycarbonylphenyl)boronic acid;methyl 4-pyridin-4-ylbenzoate is sourced from PubChem (CID 159795096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).