3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]quinoline

C20H21BN2O2 — CID 58219958

IUPAC3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]quinoline
SMILESCC1(C)OB(c2ccc(-c3cnc4ccccc4c3)nc2)OC1(C)C
InChIInChI=1S/C20H21BN2O2/c1-19(2)20(3,4)25-21(24-19)16-9-10-18(23-13-16)15-11-14-7-5-6-8-17(14)22-12-15/h5-13H,1-4H3
InChIKeyHAXRVRLJJFUHNI-UHFFFAOYSA-N
MW332.21 g/mol
LogP3.60
Rot. Bonds2

About 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]quinoline

3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]quinoline (PubChem CID 58219958) has the molecular formula C20H21BN2O2 and a molecular weight of 332.21 g/mol. Its IUPAC name is 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]quinoline.

Molecular Properties

Compound Name3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]quinoline
PubChem CID58219958
Molecular FormulaC20H21BN2O2
Molecular Weight332.21 g/mol
Exact Mass332.17
IUPAC Name3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]quinoline
SMILESCC1(C)OB(c2ccc(-c3cnc4ccccc4c3)nc2)OC1(C)C
InChIInChI=1S/C20H21BN2O2/c1-19(2)20(3,4)25-21(24-19)16-9-10-18(23-13-16)15-11-14-7-5-6-8-17(14)22-12-15/h5-13H,1-4H3
InChIKeyHAXRVRLJJFUHNI-UHFFFAOYSA-N
XLogP3.60
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]quinoline?
The IUPAC name of 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]quinoline (CID 58219958) is 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]quinoline.
What is the SMILES notation for 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]quinoline?
The canonical SMILES for 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]quinoline is CC1(C)OB(c2ccc(-c3cnc4ccccc4c3)nc2)OC1(C)C.
What is the InChIKey of 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]quinoline?
The InChIKey is HAXRVRLJJFUHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BN2O2/c1-19(2)20(3,4)25-21(24-19)16-9-10-18(23-13-16)15-11-14-7-5-6-8-17(14)22-12-15/h5-13H,1-4H3.
What are the key properties of 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]quinoline?
3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]quinoline has a molecular weight of 332.21 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]quinoline is sourced from PubChem (CID 58219958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).