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

C42H35BN2O2 — CID 142728804

IUPAC6-[4-[3-(4-isoquinolin-6-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline
SMILESCC1(C)OB(c2cc(-c3ccc(-c4ccc5cnccc5c4)cc3)cc(-c3ccc(-c4ccc5cnccc5c4)cc3)c2)OC1(C)C
InChIInChI=1S/C42H35BN2O2/c1-41(2)42(3,4)47-43(46-41)40-24-38(30-9-5-28(6-10-30)32-13-15-36-26-44-19-17-34(36)21-32)23-39(25-40)31-11-7-29(8-12-31)33-14-16-37-27-45-20-18-35(37)22-33/h5-27H,1-4H3
InChIKeyRXXMAPPGZBIVOW-UHFFFAOYSA-N
MW610.57 g/mol
LogP9.75
Rot. Bonds5

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

6-[4-[3-(4-isoquinolin-6-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline (PubChem CID 142728804) has the molecular formula C42H35BN2O2 and a molecular weight of 610.57 g/mol. Its IUPAC name is 6-[4-[3-(4-isoquinolin-6-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline.

Molecular Properties

Compound Name6-[4-[3-(4-isoquinolin-6-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline
PubChem CID142728804
Molecular FormulaC42H35BN2O2
Molecular Weight610.57 g/mol
Exact Mass610.28
IUPAC Name6-[4-[3-(4-isoquinolin-6-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline
SMILESCC1(C)OB(c2cc(-c3ccc(-c4ccc5cnccc5c4)cc3)cc(-c3ccc(-c4ccc5cnccc5c4)cc3)c2)OC1(C)C
InChIInChI=1S/C42H35BN2O2/c1-41(2)42(3,4)47-43(46-41)40-24-38(30-9-5-28(6-10-30)32-13-15-36-26-44-19-17-34(36)21-32)23-39(25-40)31-11-7-29(8-12-31)33-14-16-37-27-45-20-18-35(37)22-33/h5-27H,1-4H3
InChIKeyRXXMAPPGZBIVOW-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 6-[4-[3-(4-isoquinolin-6-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

Related Compounds

2-[5-[2,4,5-Tris(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium tetrabromide
CID 44159419
Isoquinolinium, 2,2a(2),2a(2)a(2)-(1,3,5-benzenetriyltri-5,1-pentanediyl)tris-, bromide (1:3)
CID 23729447
2-[[3-(Isoquinolin-2-ium-2-ylmethyl)phenyl]methyl]isoquinolin-2-ium dibromide
CID 51039363
2-[[7-(Isoquinolin-2-ium-2-ylmethyl)naphthalen-2-yl]methyl]isoquinolin-2-ium dibromide
CID 51039365
Isoquinolinium, 1,1a(2)-[1,4-phenylenebis(methylene)]bis[2-methyl-8-(1-methylethyl)-, iodide (1:2)
CID 57390845
6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 16102695
1-Methyl-3-[10-(1-methylpyridin-1-ium-3-yl)anthracen-9-yl]pyridin-1-ium
CID 156014639
1-Methyl-3-[10-(1-methylquinolin-1-ium-3-yl)anthracen-9-yl]quinolin-1-ium
CID 156021800
2-[5-[2-(5-Isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium dibromide
CID 24742935
2-[5-[3-(5-Isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium dibromide
CID 24743355
8-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 74789438
5-(Tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 79662280

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(4-isoquinolin-6-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline?
The IUPAC name of 6-[4-[3-(4-isoquinolin-6-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline (CID 142728804) is 6-[4-[3-(4-isoquinolin-6-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline.
What is the SMILES notation for 6-[4-[3-(4-isoquinolin-6-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline?
The canonical SMILES for 6-[4-[3-(4-isoquinolin-6-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline is CC1(C)OB(c2cc(-c3ccc(-c4ccc5cnccc5c4)cc3)cc(-c3ccc(-c4ccc5cnccc5c4)cc3)c2)OC1(C)C.
What is the InChIKey of 6-[4-[3-(4-isoquinolin-6-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline?
The InChIKey is RXXMAPPGZBIVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35BN2O2/c1-41(2)42(3,4)47-43(46-41)40-24-38(30-9-5-28(6-10-30)32-13-15-36-26-44-19-17-34(36)21-32)23-39(25-40)31-11-7-29(8-12-31)33-14-16-37-27-45-20-18-35(37)22-33/h5-27H,1-4H3.
What are the key properties of 6-[4-[3-(4-isoquinolin-6-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline?
6-[4-[3-(4-isoquinolin-6-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 6-[4-[3-(4-isoquinolin-6-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline is sourced from PubChem (CID 142728804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).