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

C42H35BN2O2 — CID 156748509

IUPAC4-[2-[3-(2-isoquinolin-4-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline
SMILESCC1(C)OB(c2cc(-c3ccccc3-c3cncc4ccccc34)cc(-c3ccccc3-c3cncc4ccccc34)c2)OC1(C)C
InChIInChI=1S/C42H35BN2O2/c1-41(2)42(3,4)47-43(46-41)32-22-30(35-17-9-11-19-37(35)39-26-44-24-28-13-5-7-15-33(28)39)21-31(23-32)36-18-10-12-20-38(36)40-27-45-25-29-14-6-8-16-34(29)40/h5-27H,1-4H3
InChIKeyUCKPFSWMEZUFNQ-UHFFFAOYSA-N
MW610.57 g/mol
LogP9.75
Rot. Bonds5

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

4-[2-[3-(2-isoquinolin-4-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline (PubChem CID 156748509) has the molecular formula C42H35BN2O2 and a molecular weight of 610.57 g/mol. Its IUPAC name is 4-[2-[3-(2-isoquinolin-4-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline.

Molecular Properties

Compound Name4-[2-[3-(2-isoquinolin-4-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline
PubChem CID156748509
Molecular FormulaC42H35BN2O2
Molecular Weight610.57 g/mol
Exact Mass610.28
IUPAC Name4-[2-[3-(2-isoquinolin-4-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline
SMILESCC1(C)OB(c2cc(-c3ccccc3-c3cncc4ccccc34)cc(-c3ccccc3-c3cncc4ccccc34)c2)OC1(C)C
InChIInChI=1S/C42H35BN2O2/c1-41(2)42(3,4)47-43(46-41)32-22-30(35-17-9-11-19-37(35)39-26-44-24-28-13-5-7-15-33(28)39)21-31(23-32)36-18-10-12-20-38(36)40-27-45-25-29-14-6-8-16-34(29)40/h5-27H,1-4H3
InChIKeyUCKPFSWMEZUFNQ-UHFFFAOYSA-N
XLogP9.75
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.57
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(2-isoquinolin-4-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline?
The IUPAC name of 4-[2-[3-(2-isoquinolin-4-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline (CID 156748509) is 4-[2-[3-(2-isoquinolin-4-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline.
What is the SMILES notation for 4-[2-[3-(2-isoquinolin-4-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline?
The canonical SMILES for 4-[2-[3-(2-isoquinolin-4-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline is CC1(C)OB(c2cc(-c3ccccc3-c3cncc4ccccc34)cc(-c3ccccc3-c3cncc4ccccc34)c2)OC1(C)C.
What is the InChIKey of 4-[2-[3-(2-isoquinolin-4-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline?
The InChIKey is UCKPFSWMEZUFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35BN2O2/c1-41(2)42(3,4)47-43(46-41)32-22-30(35-17-9-11-19-37(35)39-26-44-24-28-13-5-7-15-33(28)39)21-31(23-32)36-18-10-12-20-38(36)40-27-45-25-29-14-6-8-16-34(29)40/h5-27H,1-4H3.
What are the key properties of 4-[2-[3-(2-isoquinolin-4-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline?
4-[2-[3-(2-isoquinolin-4-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline has a molecular weight of 610.57 g/mol, XLogP of 9.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(2-isoquinolin-4-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline is sourced from PubChem (CID 156748509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).