lithium;(6-bromo-3-pyridinyl)boronic acid;4-[6-(4-hexoxyphenyl)-3-pyridinyl]benzoic acid;methyl 4-[6-(4-hexoxyphenyl)-3-pyridinyl]benzoate;hydroxide

C54H58BBrLiN3O9 — CID 160693095

IUPAClithium;(6-bromo-3-pyridinyl)boronic acid;4-[6-(4-hexoxyphenyl)-3-pyridinyl]benzoic acid;methyl 4-[6-(4-hexoxyphenyl)-3-pyridinyl]benzoate;hydroxide
SMILESCCCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)cn2)cc1.CCCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)OC)cc3)cn2)cc1.OB(O)c1ccc(Br)nc1.[Li+].[OH-]
InChIInChI=1S/C25H27NO3.C24H25NO3.C5H5BBrNO2.Li.H2O/c1-3-4-5-6-17-29-23-14-11-20(12-15-23)24-16-13-22(18-26-24)19-7-9-21(10-8-19)25(27)28-2;1-2-3-4-5-16-28-22-13-10-19(11-14-22)23-15-12-21(17-25-23)18-6-8-20(9-7-18)24(26)27;7-5-2-1-4(3-8-5)6(9)10;;/h7-16,18H,3-6,17H2,1-2H3;6-15,17H,2-5,16H2,1H3,(H,26,27);1-3,9-10H;;1H2/q;;;+1;/p-1
InChIKeyRPQSUPFZHKNPIU-UHFFFAOYSA-M
MW990.73 g/mol
LogP8.59
Rot. Bonds19

About lithium;(6-bromo-3-pyridinyl)boronic acid;4-[6-(4-hexoxyphenyl)-3-pyridinyl]benzoic acid;methyl 4-[6-(4-hexoxyphenyl)-3-pyridinyl]benzoate;hydroxide

lithium;(6-bromo-3-pyridinyl)boronic acid;4-[6-(4-hexoxyphenyl)-3-pyridinyl]benzoic acid;methyl 4-[6-(4-hexoxyphenyl)-3-pyridinyl]benzoate;hydroxide (PubChem CID 160693095) has the molecular formula C54H58BBrLiN3O9 and a molecular weight of 990.73 g/mol. Its IUPAC name is lithium;(6-bromo-3-pyridinyl)boronic acid;4-[6-(4-hexoxyphenyl)-3-pyridinyl]benzoic acid;methyl 4-[6-(4-hexoxyphenyl)-3-pyridinyl]benzoate;hydroxide.

Molecular Properties

Compound Namelithium;(6-bromo-3-pyridinyl)boronic acid;4-[6-(4-hexoxyphenyl)-3-pyridinyl]benzoic acid;methyl 4-[6-(4-hexoxyphenyl)-3-pyridinyl]benzoate;hydroxide
PubChem CID160693095
Molecular FormulaC54H58BBrLiN3O9
Molecular Weight990.73 g/mol
Exact Mass989.36
IUPAC Namelithium;(6-bromo-3-pyridinyl)boronic acid;4-[6-(4-hexoxyphenyl)-3-pyridinyl]benzoic acid;methyl 4-[6-(4-hexoxyphenyl)-3-pyridinyl]benzoate;hydroxide
SMILESCCCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)cn2)cc1.CCCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)OC)cc3)cn2)cc1.OB(O)c1ccc(Br)nc1.[Li+].[OH-]
InChIInChI=1S/C25H27NO3.C24H25NO3.C5H5BBrNO2.Li.H2O/c1-3-4-5-6-17-29-23-14-11-20(12-15-23)24-16-13-22(18-26-24)19-7-9-21(10-8-19)25(27)28-2;1-2-3-4-5-16-28-22-13-10-19(11-14-22)23-15-12-21(17-25-23)18-6-8-20(9-7-18)24(26)27;7-5-2-1-4(3-8-5)6(9)10;;/h7-16,18H,3-6,17H2,1-2H3;6-15,17H,2-5,16H2,1H3,(H,26,27);1-3,9-10H;;1H2/q;;;+1;/p-1
InChIKeyRPQSUPFZHKNPIU-UHFFFAOYSA-M
XLogP8.59
TPSA191.19 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.73
LogP ≤ 58.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium;(6-bromo-3-pyridinyl)boronic acid;4-[6-(4-hexoxyphenyl)-3-pyridinyl]benzoic acid;methyl 4-[6-(4-hexoxyphenyl)-3-pyridinyl]benzoate;hydroxide?
The IUPAC name of lithium;(6-bromo-3-pyridinyl)boronic acid;4-[6-(4-hexoxyphenyl)-3-pyridinyl]benzoic acid;methyl 4-[6-(4-hexoxyphenyl)-3-pyridinyl]benzoate;hydroxide (CID 160693095) is lithium;(6-bromo-3-pyridinyl)boronic acid;4-[6-(4-hexoxyphenyl)-3-pyridinyl]benzoic acid;methyl 4-[6-(4-hexoxyphenyl)-3-pyridinyl]benzoate;hydroxide.
What is the SMILES notation for lithium;(6-bromo-3-pyridinyl)boronic acid;4-[6-(4-hexoxyphenyl)-3-pyridinyl]benzoic acid;methyl 4-[6-(4-hexoxyphenyl)-3-pyridinyl]benzoate;hydroxide?
The canonical SMILES for lithium;(6-bromo-3-pyridinyl)boronic acid;4-[6-(4-hexoxyphenyl)-3-pyridinyl]benzoic acid;methyl 4-[6-(4-hexoxyphenyl)-3-pyridinyl]benzoate;hydroxide is CCCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)cn2)cc1.CCCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)OC)cc3)cn2)cc1.OB(O)c1ccc(Br)nc1.[Li+].[OH-].
What is the InChIKey of lithium;(6-bromo-3-pyridinyl)boronic acid;4-[6-(4-hexoxyphenyl)-3-pyridinyl]benzoic acid;methyl 4-[6-(4-hexoxyphenyl)-3-pyridinyl]benzoate;hydroxide?
The InChIKey is RPQSUPFZHKNPIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H27NO3.C24H25NO3.C5H5BBrNO2.Li.H2O/c1-3-4-5-6-17-29-23-14-11-20(12-15-23)24-16-13-22(18-26-24)19-7-9-21(10-8-19)25(27)28-2;1-2-3-4-5-16-28-22-13-10-19(11-14-22)23-15-12-21(17-25-23)18-6-8-20(9-7-18)24(26)27;7-5-2-1-4(3-8-5)6(9)10;;/h7-16,18H,3-6,17H2,1-2H3;6-15,17H,2-5,16H2,1H3,(H,26,27);1-3,9-10H;;1H2/q;;;+1;/p-1.
What are the key properties of lithium;(6-bromo-3-pyridinyl)boronic acid;4-[6-(4-hexoxyphenyl)-3-pyridinyl]benzoic acid;methyl 4-[6-(4-hexoxyphenyl)-3-pyridinyl]benzoate;hydroxide?
lithium;(6-bromo-3-pyridinyl)boronic acid;4-[6-(4-hexoxyphenyl)-3-pyridinyl]benzoic acid;methyl 4-[6-(4-hexoxyphenyl)-3-pyridinyl]benzoate;hydroxide has a molecular weight of 990.73 g/mol, XLogP of 8.59, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(6-bromo-3-pyridinyl)boronic acid;4-[6-(4-hexoxyphenyl)-3-pyridinyl]benzoic acid;methyl 4-[6-(4-hexoxyphenyl)-3-pyridinyl]benzoate;hydroxide is sourced from PubChem (CID 160693095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).