2-chloro-4,5-dimethylpyridine;4,5-dimethyl-2-(2-phenyl-2,3-dihydro-1H-inden-4-yl)pyridine;4,4,5,5-tetramethyl-2-(2-phenyl-2,3-dihydro-1H-inden-4-yl)-1,3,2-dioxaborolane

C50H54BClN2O2 — CID 163986029

IUPAC2-chloro-4,5-dimethylpyridine;4,5-dimethyl-2-(2-phenyl-2,3-dihydro-1H-inden-4-yl)pyridine;4,4,5,5-tetramethyl-2-(2-phenyl-2,3-dihydro-1H-inden-4-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc3c2CC(c2ccccc2)C3)OC1(C)C.Cc1cnc(-c2cccc3c2CC(c2ccccc2)C3)cc1C.Cc1cnc(Cl)cc1C
InChIInChI=1S/C22H21N.C21H25BO2.C7H8ClN/c1-15-11-22(23-14-16(15)2)20-10-6-9-18-12-19(13-21(18)20)17-7-4-3-5-8-17;1-20(2)21(3,4)24-22(23-20)19-12-8-11-16-13-17(14-18(16)19)15-9-6-5-7-10-15;1-5-3-7(8)9-4-6(5)2/h3-11,14,19H,12-13H2,1-2H3;5-12,17H,13-14H2,1-4H3;3-4H,1-2H3
InChIKeyTWKRMIOMDCJODS-UHFFFAOYSA-N
MW761.26 g/mol
LogP11.47
Rot. Bonds4

About 2-chloro-4,5-dimethylpyridine;4,5-dimethyl-2-(2-phenyl-2,3-dihydro-1H-inden-4-yl)pyridine;4,4,5,5-tetramethyl-2-(2-phenyl-2,3-dihydro-1H-inden-4-yl)-1,3,2-dioxaborolane

2-chloro-4,5-dimethylpyridine;4,5-dimethyl-2-(2-phenyl-2,3-dihydro-1H-inden-4-yl)pyridine;4,4,5,5-tetramethyl-2-(2-phenyl-2,3-dihydro-1H-inden-4-yl)-1,3,2-dioxaborolane (PubChem CID 163986029) has the molecular formula C50H54BClN2O2 and a molecular weight of 761.26 g/mol. Its IUPAC name is 2-chloro-4,5-dimethylpyridine;4,5-dimethyl-2-(2-phenyl-2,3-dihydro-1H-inden-4-yl)pyridine;4,4,5,5-tetramethyl-2-(2-phenyl-2,3-dihydro-1H-inden-4-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-chloro-4,5-dimethylpyridine;4,5-dimethyl-2-(2-phenyl-2,3-dihydro-1H-inden-4-yl)pyridine;4,4,5,5-tetramethyl-2-(2-phenyl-2,3-dihydro-1H-inden-4-yl)-1,3,2-dioxaborolane
PubChem CID163986029
Molecular FormulaC50H54BClN2O2
Molecular Weight761.26 g/mol
Exact Mass760.40
IUPAC Name2-chloro-4,5-dimethylpyridine;4,5-dimethyl-2-(2-phenyl-2,3-dihydro-1H-inden-4-yl)pyridine;4,4,5,5-tetramethyl-2-(2-phenyl-2,3-dihydro-1H-inden-4-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc3c2CC(c2ccccc2)C3)OC1(C)C.Cc1cnc(-c2cccc3c2CC(c2ccccc2)C3)cc1C.Cc1cnc(Cl)cc1C
InChIInChI=1S/C22H21N.C21H25BO2.C7H8ClN/c1-15-11-22(23-14-16(15)2)20-10-6-9-18-12-19(13-21(18)20)17-7-4-3-5-8-17;1-20(2)21(3,4)24-22(23-20)19-12-8-11-16-13-17(14-18(16)19)15-9-6-5-7-10-15;1-5-3-7(8)9-4-6(5)2/h3-11,14,19H,12-13H2,1-2H3;5-12,17H,13-14H2,1-4H3;3-4H,1-2H3
InChIKeyTWKRMIOMDCJODS-UHFFFAOYSA-N
XLogP11.47
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.26
LogP ≤ 511.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-4,5-dimethylpyridine;4,5-dimethyl-2-(2-phenyl-2,3-dihydro-1H-inden-4-yl)pyridine;4,4,5,5-tetramethyl-2-(2-phenyl-2,3-dihydro-1H-inden-4-yl)-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,5-dimethylpyridine;4,5-dimethyl-2-(2-phenyl-2,3-dihydro-1H-inden-4-yl)pyridine;4,4,5,5-tetramethyl-2-(2-phenyl-2,3-dihydro-1H-inden-4-yl)-1,3,2-dioxaborolane?
The IUPAC name of 2-chloro-4,5-dimethylpyridine;4,5-dimethyl-2-(2-phenyl-2,3-dihydro-1H-inden-4-yl)pyridine;4,4,5,5-tetramethyl-2-(2-phenyl-2,3-dihydro-1H-inden-4-yl)-1,3,2-dioxaborolane (CID 163986029) is 2-chloro-4,5-dimethylpyridine;4,5-dimethyl-2-(2-phenyl-2,3-dihydro-1H-inden-4-yl)pyridine;4,4,5,5-tetramethyl-2-(2-phenyl-2,3-dihydro-1H-inden-4-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 2-chloro-4,5-dimethylpyridine;4,5-dimethyl-2-(2-phenyl-2,3-dihydro-1H-inden-4-yl)pyridine;4,4,5,5-tetramethyl-2-(2-phenyl-2,3-dihydro-1H-inden-4-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 2-chloro-4,5-dimethylpyridine;4,5-dimethyl-2-(2-phenyl-2,3-dihydro-1H-inden-4-yl)pyridine;4,4,5,5-tetramethyl-2-(2-phenyl-2,3-dihydro-1H-inden-4-yl)-1,3,2-dioxaborolane is CC1(C)OB(c2cccc3c2CC(c2ccccc2)C3)OC1(C)C.Cc1cnc(-c2cccc3c2CC(c2ccccc2)C3)cc1C.Cc1cnc(Cl)cc1C.
What is the InChIKey of 2-chloro-4,5-dimethylpyridine;4,5-dimethyl-2-(2-phenyl-2,3-dihydro-1H-inden-4-yl)pyridine;4,4,5,5-tetramethyl-2-(2-phenyl-2,3-dihydro-1H-inden-4-yl)-1,3,2-dioxaborolane?
The InChIKey is TWKRMIOMDCJODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N.C21H25BO2.C7H8ClN/c1-15-11-22(23-14-16(15)2)20-10-6-9-18-12-19(13-21(18)20)17-7-4-3-5-8-17;1-20(2)21(3,4)24-22(23-20)19-12-8-11-16-13-17(14-18(16)19)15-9-6-5-7-10-15;1-5-3-7(8)9-4-6(5)2/h3-11,14,19H,12-13H2,1-2H3;5-12,17H,13-14H2,1-4H3;3-4H,1-2H3.
What are the key properties of 2-chloro-4,5-dimethylpyridine;4,5-dimethyl-2-(2-phenyl-2,3-dihydro-1H-inden-4-yl)pyridine;4,4,5,5-tetramethyl-2-(2-phenyl-2,3-dihydro-1H-inden-4-yl)-1,3,2-dioxaborolane?
2-chloro-4,5-dimethylpyridine;4,5-dimethyl-2-(2-phenyl-2,3-dihydro-1H-inden-4-yl)pyridine;4,4,5,5-tetramethyl-2-(2-phenyl-2,3-dihydro-1H-inden-4-yl)-1,3,2-dioxaborolane has a molecular weight of 761.26 g/mol, XLogP of 11.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,5-dimethylpyridine;4,5-dimethyl-2-(2-phenyl-2,3-dihydro-1H-inden-4-yl)pyridine;4,4,5,5-tetramethyl-2-(2-phenyl-2,3-dihydro-1H-inden-4-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 163986029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).