lithium;1-bromo-2-iodo-4-methylbenzene;4-(2-bromo-5-methylphenyl)pyridine;butane;(4-methyl-2-pyridin-4-ylphenyl)boronic acid;pyridin-4-ylboronic acid;tripropan-2-yl borate

C49H64B3Br2ILiN3O7 — CID 157086744

IUPAClithium;1-bromo-2-iodo-4-methylbenzene;4-(2-bromo-5-methylphenyl)pyridine;butane;(4-methyl-2-pyridin-4-ylphenyl)boronic acid;pyridin-4-ylboronic acid;tripropan-2-yl borate
SMILESCC(C)OB(OC(C)C)OC(C)C.Cc1ccc(B(O)O)c(-c2ccncc2)c1.Cc1ccc(Br)c(-c2ccncc2)c1.Cc1ccc(Br)c(I)c1.OB(O)c1ccncc1.[CH2-]CCC.[Li+]
InChIInChI=1S/C12H12BNO2.C12H10BrN.C9H21BO3.C7H6BrI.C5H6BNO2.C4H9.Li/c1-9-2-3-12(13(15)16)11(8-9)10-4-6-14-7-5-10;1-9-2-3-12(13)11(8-9)10-4-6-14-7-5-10;1-7(2)11-10(12-8(3)4)13-9(5)6;1-5-2-3-6(8)7(9)4-5;8-6(9)5-1-3-7-4-2-5;1-3-4-2;/h2-8,15-16H,1H3;2-8H,1H3;7-9H,1-6H3;2-4H,1H3;1-4,8-9H;1,3-4H2,2H3;/q;;;;;-1;+1
InChIKeyWBJALMCARLXXIW-UHFFFAOYSA-N
MW1133.15 g/mol
LogP7.55
Rot. Bonds11

About lithium;1-bromo-2-iodo-4-methylbenzene;4-(2-bromo-5-methylphenyl)pyridine;butane;(4-methyl-2-pyridin-4-ylphenyl)boronic acid;pyridin-4-ylboronic acid;tripropan-2-yl borate

lithium;1-bromo-2-iodo-4-methylbenzene;4-(2-bromo-5-methylphenyl)pyridine;butane;(4-methyl-2-pyridin-4-ylphenyl)boronic acid;pyridin-4-ylboronic acid;tripropan-2-yl borate (PubChem CID 157086744) has the molecular formula C49H64B3Br2ILiN3O7 and a molecular weight of 1133.15 g/mol. Its IUPAC name is lithium;1-bromo-2-iodo-4-methylbenzene;4-(2-bromo-5-methylphenyl)pyridine;butane;(4-methyl-2-pyridin-4-ylphenyl)boronic acid;pyridin-4-ylboronic acid;tripropan-2-yl borate.

Molecular Properties

Compound Namelithium;1-bromo-2-iodo-4-methylbenzene;4-(2-bromo-5-methylphenyl)pyridine;butane;(4-methyl-2-pyridin-4-ylphenyl)boronic acid;pyridin-4-ylboronic acid;tripropan-2-yl borate
PubChem CID157086744
Molecular FormulaC49H64B3Br2ILiN3O7
Molecular Weight1133.15 g/mol
Exact Mass1131.26
IUPAC Namelithium;1-bromo-2-iodo-4-methylbenzene;4-(2-bromo-5-methylphenyl)pyridine;butane;(4-methyl-2-pyridin-4-ylphenyl)boronic acid;pyridin-4-ylboronic acid;tripropan-2-yl borate
SMILESCC(C)OB(OC(C)C)OC(C)C.Cc1ccc(B(O)O)c(-c2ccncc2)c1.Cc1ccc(Br)c(-c2ccncc2)c1.Cc1ccc(Br)c(I)c1.OB(O)c1ccncc1.[CH2-]CCC.[Li+]
InChIInChI=1S/C12H12BNO2.C12H10BrN.C9H21BO3.C7H6BrI.C5H6BNO2.C4H9.Li/c1-9-2-3-12(13(15)16)11(8-9)10-4-6-14-7-5-10;1-9-2-3-12(13)11(8-9)10-4-6-14-7-5-10;1-7(2)11-10(12-8(3)4)13-9(5)6;1-5-2-3-6(8)7(9)4-5;8-6(9)5-1-3-7-4-2-5;1-3-4-2;/h2-8,15-16H,1H3;2-8H,1H3;7-9H,1-6H3;2-4H,1H3;1-4,8-9H;1,3-4H2,2H3;/q;;;;;-1;+1
InChIKeyWBJALMCARLXXIW-UHFFFAOYSA-N
XLogP7.55
TPSA147.28 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001133.15
LogP ≤ 57.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze lithium;1-bromo-2-iodo-4-methylbenzene;4-(2-bromo-5-methylphenyl)pyridine;butane;(4-methyl-2-pyridin-4-ylphenyl)boronic acid;pyridin-4-ylboronic acid;tripropan-2-yl borate with MolForge

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Related Compounds

1-Bromo-2-iodo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]pyridine;pyridin-4-ylboronic acid;[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]boronic acid
CID 157185677
1-bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridine;3-[2-bromo-5-(trifluoromethyl)phenyl]pyridine;pyridin-3-ylboronic acid
CID 162191813
(3-Bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane
CID 58273373
1-[[3-(Bromomethyl)-5-(1,3,2-dioxaborinan-2-yl)phenyl]methyl]-4-[1-[[3-(bromomethyl)-5-(1,3,2-dioxaborinan-2-yl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 59856367
Azane;1-bromo-3-iodobenzene;3-[3-(3-bromophenyl)-5-pyridin-3-ylphenyl]pyridine;methane;3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 157584619
2-Bromo-1,3-di(propan-2-yl)benzene;4-[2,6-di(propan-2-yl)phenyl]pyridine;pyridin-4-ylboronic acid
CID 157639836
3,5-Dibromopyridine;3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-5-[3-(3-phenyl-5-pyridin-3-ylphenyl)phenyl]pyridine;3-[3-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine;triiodide;hydrate
CID 157667683
1-Bromo-3-iodobenzene;3-(3-bromophenyl)pyridine;pyridin-3-ylboronic acid;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157717793
3-Bromo-5-phenylpyridine;3,5-dibromopyridine;phenylboronic acid;(5-phenyl-3-pyridinyl)boronic acid;hydrochloride
CID 157961418
(3-Bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;(4-ethenylphenyl)boronic acid;[3-(4-ethenylphenyl)-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;molecular iodine
CID 158340405
Lithium;2-(4-bromophenyl)pyridine;butane;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane
CID 158495089
2-Bromo-5-tert-butyl-1,3-dimethylbenzene;4-(4-tert-butyl-2,6-dimethylphenyl)pyridine;pyridin-4-ylboronic acid
CID 158538050

Frequently Asked Questions

What is the IUPAC name of lithium;1-bromo-2-iodo-4-methylbenzene;4-(2-bromo-5-methylphenyl)pyridine;butane;(4-methyl-2-pyridin-4-ylphenyl)boronic acid;pyridin-4-ylboronic acid;tripropan-2-yl borate?
The IUPAC name of lithium;1-bromo-2-iodo-4-methylbenzene;4-(2-bromo-5-methylphenyl)pyridine;butane;(4-methyl-2-pyridin-4-ylphenyl)boronic acid;pyridin-4-ylboronic acid;tripropan-2-yl borate (CID 157086744) is lithium;1-bromo-2-iodo-4-methylbenzene;4-(2-bromo-5-methylphenyl)pyridine;butane;(4-methyl-2-pyridin-4-ylphenyl)boronic acid;pyridin-4-ylboronic acid;tripropan-2-yl borate.
What is the SMILES notation for lithium;1-bromo-2-iodo-4-methylbenzene;4-(2-bromo-5-methylphenyl)pyridine;butane;(4-methyl-2-pyridin-4-ylphenyl)boronic acid;pyridin-4-ylboronic acid;tripropan-2-yl borate?
The canonical SMILES for lithium;1-bromo-2-iodo-4-methylbenzene;4-(2-bromo-5-methylphenyl)pyridine;butane;(4-methyl-2-pyridin-4-ylphenyl)boronic acid;pyridin-4-ylboronic acid;tripropan-2-yl borate is CC(C)OB(OC(C)C)OC(C)C.Cc1ccc(B(O)O)c(-c2ccncc2)c1.Cc1ccc(Br)c(-c2ccncc2)c1.Cc1ccc(Br)c(I)c1.OB(O)c1ccncc1.[CH2-]CCC.[Li+].
What is the InChIKey of lithium;1-bromo-2-iodo-4-methylbenzene;4-(2-bromo-5-methylphenyl)pyridine;butane;(4-methyl-2-pyridin-4-ylphenyl)boronic acid;pyridin-4-ylboronic acid;tripropan-2-yl borate?
The InChIKey is WBJALMCARLXXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BNO2.C12H10BrN.C9H21BO3.C7H6BrI.C5H6BNO2.C4H9.Li/c1-9-2-3-12(13(15)16)11(8-9)10-4-6-14-7-5-10;1-9-2-3-12(13)11(8-9)10-4-6-14-7-5-10;1-7(2)11-10(12-8(3)4)13-9(5)6;1-5-2-3-6(8)7(9)4-5;8-6(9)5-1-3-7-4-2-5;1-3-4-2;/h2-8,15-16H,1H3;2-8H,1H3;7-9H,1-6H3;2-4H,1H3;1-4,8-9H;1,3-4H2,2H3;/q;;;;;-1;+1.
What are the key properties of lithium;1-bromo-2-iodo-4-methylbenzene;4-(2-bromo-5-methylphenyl)pyridine;butane;(4-methyl-2-pyridin-4-ylphenyl)boronic acid;pyridin-4-ylboronic acid;tripropan-2-yl borate?
lithium;1-bromo-2-iodo-4-methylbenzene;4-(2-bromo-5-methylphenyl)pyridine;butane;(4-methyl-2-pyridin-4-ylphenyl)boronic acid;pyridin-4-ylboronic acid;tripropan-2-yl borate has a molecular weight of 1133.15 g/mol, XLogP of 7.55, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;1-bromo-2-iodo-4-methylbenzene;4-(2-bromo-5-methylphenyl)pyridine;butane;(4-methyl-2-pyridin-4-ylphenyl)boronic acid;pyridin-4-ylboronic acid;tripropan-2-yl borate is sourced from PubChem (CID 157086744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).