3-[4-isoquinolin-3-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline

C33H28BN5O2 — CID 140796939

IUPAC3-[4-isoquinolin-3-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline
SMILESCC1(C)OB(c2ccc(-c3nc(-c4cc5ccccc5cn4)nc(-c4cc5ccccc5cn4)n3)cc2)OC1(C)C
InChIInChI=1S/C33H28BN5O2/c1-32(2)33(3,4)41-34(40-32)26-15-13-21(14-16-26)29-37-30(27-17-22-9-5-7-11-24(22)19-35-27)39-31(38-29)28-18-23-10-6-8-12-25(23)20-36-28/h5-20H,1-4H3
InChIKeyMWTIPAHPRQPIHJ-UHFFFAOYSA-N
MW537.43 g/mol
LogP6.27
Rot. Bonds4

About 3-[4-isoquinolin-3-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline

3-[4-isoquinolin-3-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline (PubChem CID 140796939) has the molecular formula C33H28BN5O2 and a molecular weight of 537.43 g/mol. Its IUPAC name is 3-[4-isoquinolin-3-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline.

Molecular Properties

Compound Name3-[4-isoquinolin-3-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline
PubChem CID140796939
Molecular FormulaC33H28BN5O2
Molecular Weight537.43 g/mol
Exact Mass537.23
IUPAC Name3-[4-isoquinolin-3-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline
SMILESCC1(C)OB(c2ccc(-c3nc(-c4cc5ccccc5cn4)nc(-c4cc5ccccc5cn4)n3)cc2)OC1(C)C
InChIInChI=1S/C33H28BN5O2/c1-32(2)33(3,4)41-34(40-32)26-15-13-21(14-16-26)29-37-30(27-17-22-9-5-7-11-24(22)19-35-27)39-31(38-29)28-18-23-10-6-8-12-25(23)20-36-28/h5-20H,1-4H3
InChIKeyMWTIPAHPRQPIHJ-UHFFFAOYSA-N
XLogP6.27
TPSA82.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.43
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-isoquinolin-3-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-isoquinolin-3-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline?
The IUPAC name of 3-[4-isoquinolin-3-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline (CID 140796939) is 3-[4-isoquinolin-3-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline.
What is the SMILES notation for 3-[4-isoquinolin-3-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline?
The canonical SMILES for 3-[4-isoquinolin-3-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline is CC1(C)OB(c2ccc(-c3nc(-c4cc5ccccc5cn4)nc(-c4cc5ccccc5cn4)n3)cc2)OC1(C)C.
What is the InChIKey of 3-[4-isoquinolin-3-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline?
The InChIKey is MWTIPAHPRQPIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28BN5O2/c1-32(2)33(3,4)41-34(40-32)26-15-13-21(14-16-26)29-37-30(27-17-22-9-5-7-11-24(22)19-35-27)39-31(38-29)28-18-23-10-6-8-12-25(23)20-36-28/h5-20H,1-4H3.
What are the key properties of 3-[4-isoquinolin-3-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline?
3-[4-isoquinolin-3-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline has a molecular weight of 537.43 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-isoquinolin-3-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline is sourced from PubChem (CID 140796939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).