7-[4-[3-(4-isoquinolin-7-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline

C42H35BN2O2 — CID 142728800

IUPAC7-[4-[3-(4-isoquinolin-7-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline
SMILESCC1(C)OB(c2cc(-c3ccc(-c4ccc5ccncc5c4)cc3)cc(-c3ccc(-c4ccc5ccncc5c4)cc3)c2)OC1(C)C
InChIInChI=1S/C42H35BN2O2/c1-41(2)42(3,4)47-43(46-41)40-24-36(30-9-5-28(6-10-30)34-15-13-32-17-19-44-26-38(32)21-34)23-37(25-40)31-11-7-29(8-12-31)35-16-14-33-18-20-45-27-39(33)22-35/h5-27H,1-4H3
InChIKeyHUIKZFJRYBEOOL-UHFFFAOYSA-N
MW610.57 g/mol
LogP9.75
Rot. Bonds5

About 7-[4-[3-(4-isoquinolin-7-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline

7-[4-[3-(4-isoquinolin-7-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline (PubChem CID 142728800) has the molecular formula C42H35BN2O2 and a molecular weight of 610.57 g/mol. Its IUPAC name is 7-[4-[3-(4-isoquinolin-7-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline.

Molecular Properties

Compound Name7-[4-[3-(4-isoquinolin-7-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline
PubChem CID142728800
Molecular FormulaC42H35BN2O2
Molecular Weight610.57 g/mol
Exact Mass610.28
IUPAC Name7-[4-[3-(4-isoquinolin-7-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline
SMILESCC1(C)OB(c2cc(-c3ccc(-c4ccc5ccncc5c4)cc3)cc(-c3ccc(-c4ccc5ccncc5c4)cc3)c2)OC1(C)C
InChIInChI=1S/C42H35BN2O2/c1-41(2)42(3,4)47-43(46-41)40-24-36(30-9-5-28(6-10-30)34-15-13-32-17-19-44-26-38(32)21-34)23-37(25-40)31-11-7-29(8-12-31)35-16-14-33-18-20-45-27-39(33)22-35/h5-27H,1-4H3
InChIKeyHUIKZFJRYBEOOL-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'}

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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 7-[4-[3-(4-isoquinolin-7-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline?
The IUPAC name of 7-[4-[3-(4-isoquinolin-7-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline (CID 142728800) is 7-[4-[3-(4-isoquinolin-7-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline.
What is the SMILES notation for 7-[4-[3-(4-isoquinolin-7-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline?
The canonical SMILES for 7-[4-[3-(4-isoquinolin-7-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline is CC1(C)OB(c2cc(-c3ccc(-c4ccc5ccncc5c4)cc3)cc(-c3ccc(-c4ccc5ccncc5c4)cc3)c2)OC1(C)C.
What is the InChIKey of 7-[4-[3-(4-isoquinolin-7-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline?
The InChIKey is HUIKZFJRYBEOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35BN2O2/c1-41(2)42(3,4)47-43(46-41)40-24-36(30-9-5-28(6-10-30)34-15-13-32-17-19-44-26-38(32)21-34)23-37(25-40)31-11-7-29(8-12-31)35-16-14-33-18-20-45-27-39(33)22-35/h5-27H,1-4H3.
What are the key properties of 7-[4-[3-(4-isoquinolin-7-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline?
7-[4-[3-(4-isoquinolin-7-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 7-[4-[3-(4-isoquinolin-7-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline is sourced from PubChem (CID 142728800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).