2-chloro-5-iodopyridine;2-chloro-5-(2,4,6-trimethylphenyl)pyridine;(4-iodo-2,6-dimethylphenyl)boronic acid

C27H27BCl2I2N2O2 — CID 157477658

IUPAC2-chloro-5-iodopyridine;2-chloro-5-(2,4,6-trimethylphenyl)pyridine;(4-iodo-2,6-dimethylphenyl)boronic acid
SMILESCc1cc(C)c(-c2ccc(Cl)nc2)c(C)c1.Cc1cc(I)cc(C)c1B(O)O.Clc1ccc(I)cn1
InChIInChI=1S/C14H14ClN.C8H10BIO2.C5H3ClIN/c1-9-6-10(2)14(11(3)7-9)12-4-5-13(15)16-8-12;1-5-3-7(10)4-6(2)8(5)9(11)12;6-5-2-1-4(7)3-8-5/h4-8H,1-3H3;3-4,11-12H,1-2H3;1-3H
InChIKeyBVUCFLZHPKDPCA-UHFFFAOYSA-N
MW747.05 g/mol
LogP7.25
Rot. Bonds2

About 2-chloro-5-iodopyridine;2-chloro-5-(2,4,6-trimethylphenyl)pyridine;(4-iodo-2,6-dimethylphenyl)boronic acid

2-chloro-5-iodopyridine;2-chloro-5-(2,4,6-trimethylphenyl)pyridine;(4-iodo-2,6-dimethylphenyl)boronic acid (PubChem CID 157477658) has the molecular formula C27H27BCl2I2N2O2 and a molecular weight of 747.05 g/mol. Its IUPAC name is 2-chloro-5-iodopyridine;2-chloro-5-(2,4,6-trimethylphenyl)pyridine;(4-iodo-2,6-dimethylphenyl)boronic acid.

Molecular Properties

Compound Name2-chloro-5-iodopyridine;2-chloro-5-(2,4,6-trimethylphenyl)pyridine;(4-iodo-2,6-dimethylphenyl)boronic acid
PubChem CID157477658
Molecular FormulaC27H27BCl2I2N2O2
Molecular Weight747.05 g/mol
Exact Mass745.96
IUPAC Name2-chloro-5-iodopyridine;2-chloro-5-(2,4,6-trimethylphenyl)pyridine;(4-iodo-2,6-dimethylphenyl)boronic acid
SMILESCc1cc(C)c(-c2ccc(Cl)nc2)c(C)c1.Cc1cc(I)cc(C)c1B(O)O.Clc1ccc(I)cn1
InChIInChI=1S/C14H14ClN.C8H10BIO2.C5H3ClIN/c1-9-6-10(2)14(11(3)7-9)12-4-5-13(15)16-8-12;1-5-3-7(10)4-6(2)8(5)9(11)12;6-5-2-1-4(7)3-8-5/h4-8H,1-3H3;3-4,11-12H,1-2H3;1-3H
InChIKeyBVUCFLZHPKDPCA-UHFFFAOYSA-N
XLogP7.25
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.05
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[3-chloro-5-[(E)-2-(4-pyridin-4-ylphenyl)ethenyl]phenyl]-2-methylprop-1-enyl]pyridine
CID 122451518
[1-[[10-[(3-Boronopyridin-1-ium-1-yl)methyl]anthracen-9-yl]methyl]pyridin-1-ium-3-yl]boronic acid dichloride
CID 10768317
2-(4,4'-Di-tert-butyl-2'-(5-chloro-3-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-fluoro-4-methylpyridine
CID 155908890
2-(4'-(Tert-butyl)-4-chloro-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-methylpyridine
CID 155908905
3-[1-[2-(3,5-Dichlorophenyl)-4-fluorophenyl]-2-pyridin-3-ylethyl]pyridine
CID 66829391
3-[2-[2-(3-Chlorophenyl)-4-fluorophenyl]-1-pyridin-3-ylethyl]pyridine
CID 67264626
3-[2-[2-(4-Chlorophenyl)-4-fluorophenyl]-1-pyridin-3-ylethyl]pyridine
CID 67264689
3-[2-[2-(3,5-Dichlorophenyl)-4-fluorophenyl]-1-pyridin-3-ylethyl]pyridine
CID 67265014
3-[1-[2-(3-Chlorophenyl)-4-fluorophenyl]-2-pyridin-3-ylethyl]pyridine
CID 69286275
3-[1-[2-(4-Chlorophenyl)-4-fluorophenyl]-2-pyridin-3-ylethyl]pyridine
CID 69286917
3-Chloro-7-(5-fluoro-2-methylphenyl)isoquinoline
CID 86674936
2-(4-Tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine;(4-phenylphenyl)boronic acid
CID 157205212

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-iodopyridine;2-chloro-5-(2,4,6-trimethylphenyl)pyridine;(4-iodo-2,6-dimethylphenyl)boronic acid?
The IUPAC name of 2-chloro-5-iodopyridine;2-chloro-5-(2,4,6-trimethylphenyl)pyridine;(4-iodo-2,6-dimethylphenyl)boronic acid (CID 157477658) is 2-chloro-5-iodopyridine;2-chloro-5-(2,4,6-trimethylphenyl)pyridine;(4-iodo-2,6-dimethylphenyl)boronic acid.
What is the SMILES notation for 2-chloro-5-iodopyridine;2-chloro-5-(2,4,6-trimethylphenyl)pyridine;(4-iodo-2,6-dimethylphenyl)boronic acid?
The canonical SMILES for 2-chloro-5-iodopyridine;2-chloro-5-(2,4,6-trimethylphenyl)pyridine;(4-iodo-2,6-dimethylphenyl)boronic acid is Cc1cc(C)c(-c2ccc(Cl)nc2)c(C)c1.Cc1cc(I)cc(C)c1B(O)O.Clc1ccc(I)cn1.
What is the InChIKey of 2-chloro-5-iodopyridine;2-chloro-5-(2,4,6-trimethylphenyl)pyridine;(4-iodo-2,6-dimethylphenyl)boronic acid?
The InChIKey is BVUCFLZHPKDPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN.C8H10BIO2.C5H3ClIN/c1-9-6-10(2)14(11(3)7-9)12-4-5-13(15)16-8-12;1-5-3-7(10)4-6(2)8(5)9(11)12;6-5-2-1-4(7)3-8-5/h4-8H,1-3H3;3-4,11-12H,1-2H3;1-3H.
What are the key properties of 2-chloro-5-iodopyridine;2-chloro-5-(2,4,6-trimethylphenyl)pyridine;(4-iodo-2,6-dimethylphenyl)boronic acid?
2-chloro-5-iodopyridine;2-chloro-5-(2,4,6-trimethylphenyl)pyridine;(4-iodo-2,6-dimethylphenyl)boronic acid has a molecular weight of 747.05 g/mol, XLogP of 7.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-iodopyridine;2-chloro-5-(2,4,6-trimethylphenyl)pyridine;(4-iodo-2,6-dimethylphenyl)boronic acid is sourced from PubChem (CID 157477658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).