2-(4-chlorophenyl)-5-nitropyridine;5-nitro-2-[4-(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

C40H50B3ClN4O10 — CID 160800811

IUPAC2-(4-chlorophenyl)-5-nitropyridine;5-nitro-2-[4-(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
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3ccc([N+](=O)[O-])cn3)cc2)OC1(C)C.O=[N+]([O-])c1ccc(-c2ccc(Cl)cc2)nc1
InChIInChI=1S/C17H19BN2O4.C12H24B2O4.C11H7ClN2O2/c1-16(2)17(3,4)24-18(23-16)13-7-5-12(6-8-13)15-10-9-14(11-19-15)20(21)22;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-9-3-1-8(2-4-9)11-6-5-10(7-13-11)14(15)16/h5-11H,1-4H3;1-8H3;1-7H
InChIKeySDAUHEWYSKBIRS-UHFFFAOYSA-N
MW814.75 g/mol
LogP8.52
Rot. Bonds6

About 2-(4-chlorophenyl)-5-nitropyridine;5-nitro-2-[4-(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

2-(4-chlorophenyl)-5-nitropyridine;5-nitro-2-[4-(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 (PubChem CID 160800811) has the molecular formula C40H50B3ClN4O10 and a molecular weight of 814.75 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-nitropyridine;5-nitro-2-[4-(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.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-nitropyridine;5-nitro-2-[4-(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
PubChem CID160800811
Molecular FormulaC40H50B3ClN4O10
Molecular Weight814.75 g/mol
Exact Mass814.35
IUPAC Name2-(4-chlorophenyl)-5-nitropyridine;5-nitro-2-[4-(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
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3ccc([N+](=O)[O-])cn3)cc2)OC1(C)C.O=[N+]([O-])c1ccc(-c2ccc(Cl)cc2)nc1
InChIInChI=1S/C17H19BN2O4.C12H24B2O4.C11H7ClN2O2/c1-16(2)17(3,4)24-18(23-16)13-7-5-12(6-8-13)15-10-9-14(11-19-15)20(21)22;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-9-3-1-8(2-4-9)11-6-5-10(7-13-11)14(15)16/h5-11H,1-4H3;1-8H3;1-7H
InChIKeySDAUHEWYSKBIRS-UHFFFAOYSA-N
XLogP8.52
TPSA167.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.75
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-chlorophenyl)-5-nitropyridine;5-nitro-2-[4-(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-5-nitropyridine;N-hydroxy-6-phenylpyridin-3-amine oxide;phenylboronic acid
CID 157102788
4-[(E)-but-1-enyl]-3-nitro-2-prop-1-en-2-ylpyridine;2-[(E)-but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-butyl-2-propan-2-ylpyridin-3-amine;4-chloro-3-nitro-2-prop-1-en-2-ylpyridine;2,4-dichloro-3-nitropyridine;methanol;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
CID 157337990
2-chloro-3-nitropyridine;3-nitro-2-(3-phenyl-1H-inden-5-yl)pyridine;4,4,5,5-tetramethyl-2-(3-phenyl-1H-inden-5-yl)-1,3,2-dioxaborolane
CID 157556130
CID 157759590
CID 157759590
CID 157997057
CID 157997057
5-Tert-butyl-2-(5-tert-butyl-2-pyridinyl)pyridine;3-chlorobenzonitrile;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158238538
3-(4-Chlorophenyl)pyridine;3-[4-(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 158352796
4-Chloro-3-nitropyridine;3-nitro-4-phenylpyridine;phenylboronic acid
CID 158386334
But-3-yn-1-ol;4-chloro-3-nitro-2-prop-1-en-2-ylpyridine;methanol;3-nitro-4-pent-1-en-2-yl-2-prop-1-en-2-ylpyridine;4-pentan-2-yl-2-propan-2-ylpyridin-3-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-1-ol;4,4,5,5-tetramethyl-2-pent-1-en-2-yl-1,3,2-dioxaborolane
CID 158793729
4-Chloro-2-phenylpyridine;2-phenyl-4-prop-1-en-2-ylpyridine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
CID 159067552
4-Chloro-3-nitropyridine;methane;3-nitro-4-phenylpyridine;phenylboronic acid
CID 159478141
2-chloro-3-nitropyridine;2-(3H-inden-5-yl)-3-nitropyridine;2-(3H-inden-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 159997583

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-nitropyridine;5-nitro-2-[4-(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?
The IUPAC name of 2-(4-chlorophenyl)-5-nitropyridine;5-nitro-2-[4-(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 160800811) is 2-(4-chlorophenyl)-5-nitropyridine;5-nitro-2-[4-(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.
What is the SMILES notation for 2-(4-chlorophenyl)-5-nitropyridine;5-nitro-2-[4-(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?
The canonical SMILES for 2-(4-chlorophenyl)-5-nitropyridine;5-nitro-2-[4-(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 is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3ccc([N+](=O)[O-])cn3)cc2)OC1(C)C.O=[N+]([O-])c1ccc(-c2ccc(Cl)cc2)nc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-nitropyridine;5-nitro-2-[4-(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?
The InChIKey is SDAUHEWYSKBIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BN2O4.C12H24B2O4.C11H7ClN2O2/c1-16(2)17(3,4)24-18(23-16)13-7-5-12(6-8-13)15-10-9-14(11-19-15)20(21)22;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-9-3-1-8(2-4-9)11-6-5-10(7-13-11)14(15)16/h5-11H,1-4H3;1-8H3;1-7H.
What are the key properties of 2-(4-chlorophenyl)-5-nitropyridine;5-nitro-2-[4-(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?
2-(4-chlorophenyl)-5-nitropyridine;5-nitro-2-[4-(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 has a molecular weight of 814.75 g/mol, XLogP of 8.52, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-nitropyridine;5-nitro-2-[4-(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 is sourced from PubChem (CID 160800811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).