1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline

C21H22BNO2 — CID 58322582

IUPAC1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline
SMILESCC1(C)OB(c2ccc(-c3nccc4ccccc34)cc2)OC1(C)C
InChIInChI=1S/C21H22BNO2/c1-20(2)21(3,4)25-22(24-20)17-11-9-16(10-12-17)19-18-8-6-5-7-15(18)13-14-23-19/h5-14H,1-4H3
InChIKeyPSXBVZPRJHZTRM-UHFFFAOYSA-N
MW331.22 g/mol
LogP4.20
Rot. Bonds2

About 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline

1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline (PubChem CID 58322582) has the molecular formula C21H22BNO2 and a molecular weight of 331.22 g/mol. Its IUPAC name is 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline.

Molecular Properties

Compound Name1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline
PubChem CID58322582
Molecular FormulaC21H22BNO2
Molecular Weight331.22 g/mol
Exact Mass331.17
IUPAC Name1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline
SMILESCC1(C)OB(c2ccc(-c3nccc4ccccc34)cc2)OC1(C)C
InChIInChI=1S/C21H22BNO2/c1-20(2)21(3,4)25-22(24-20)17-11-9-16(10-12-17)19-18-8-6-5-7-15(18)13-14-23-19/h5-14H,1-4H3
InChIKeyPSXBVZPRJHZTRM-UHFFFAOYSA-N
XLogP4.20
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline?
The IUPAC name of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline (CID 58322582) is 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline.
What is the SMILES notation for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline?
The canonical SMILES for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline is CC1(C)OB(c2ccc(-c3nccc4ccccc34)cc2)OC1(C)C.
What is the InChIKey of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline?
The InChIKey is PSXBVZPRJHZTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BNO2/c1-20(2)21(3,4)25-22(24-20)17-11-9-16(10-12-17)19-18-8-6-5-7-15(18)13-14-23-19/h5-14H,1-4H3.
What are the key properties of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline?
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline has a molecular weight of 331.22 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline is sourced from PubChem (CID 58322582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).