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

C42H35BN2O2 — CID 142728805

IUPAC3-[4-[3-(4-isoquinolin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline
SMILESCC1(C)OB(c2cc(-c3ccc(-c4cc5ccccc5cn4)cc3)cc(-c3ccc(-c4cc5ccccc5cn4)cc3)c2)OC1(C)C
InChIInChI=1S/C42H35BN2O2/c1-41(2)42(3,4)47-43(46-41)38-22-36(28-13-17-30(18-14-28)39-24-32-9-5-7-11-34(32)26-44-39)21-37(23-38)29-15-19-31(20-16-29)40-25-33-10-6-8-12-35(33)27-45-40/h5-27H,1-4H3
InChIKeyIPBALPDKIZGHKI-UHFFFAOYSA-N
MW610.57 g/mol
LogP9.75
Rot. Bonds5

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

3-[4-[3-(4-isoquinolin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline (PubChem CID 142728805) has the molecular formula C42H35BN2O2 and a molecular weight of 610.57 g/mol. Its IUPAC name is 3-[4-[3-(4-isoquinolin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline.

Molecular Properties

Compound Name3-[4-[3-(4-isoquinolin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline
PubChem CID142728805
Molecular FormulaC42H35BN2O2
Molecular Weight610.57 g/mol
Exact Mass610.28
IUPAC Name3-[4-[3-(4-isoquinolin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline
SMILESCC1(C)OB(c2cc(-c3ccc(-c4cc5ccccc5cn4)cc3)cc(-c3ccc(-c4cc5ccccc5cn4)cc3)c2)OC1(C)C
InChIInChI=1S/C42H35BN2O2/c1-41(2)42(3,4)47-43(46-41)38-22-36(28-13-17-30(18-14-28)39-24-32-9-5-7-11-34(32)26-44-39)21-37(23-38)29-15-19-31(20-16-29)40-25-33-10-6-8-12-35(33)27-45-40/h5-27H,1-4H3
InChIKeyIPBALPDKIZGHKI-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

3,3'-(Propane-1,3-diyl)diisoquinoline
CID 11141061
2-Methyl-1-[[2-[(2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide
CID 23630599
2-Methyl-1-[[3-[(2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide
CID 23630694
Isoquinolinium, 1,1a(2)-[1,4-phenylenebis(methylene)]bis[2-methyl-8-(1-methylethyl)-, iodide (1:2)
CID 57390845
2-Methyl-1-[[3-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium diiodide
CID 57401348
5-[[4-(Phenanthridin-5-ium-5-ylmethyl)phenyl]methyl]phenanthridin-5-ium dibromide
CID 85915020
2-Methyl-1-[[4-[(2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide
CID 23630696
1-Methyl-3-[10-(1-methylquinolin-1-ium-3-yl)anthracen-9-yl]quinolin-1-ium
CID 156021800
Tris(2-(4-n-hexylphenyl)quinoline))iridium(III)
CID 101136485
1-Methyl-2-[10-(1-methylpyridin-1-ium-2-yl)anthracen-9-yl]pyridin-1-ium
CID 156017616
19,33-Diazanonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29,31,33-heptadecaene
CID 13317120
7-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carbonitrile
CID 131699798

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-isoquinolin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline?
The IUPAC name of 3-[4-[3-(4-isoquinolin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline (CID 142728805) is 3-[4-[3-(4-isoquinolin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline.
What is the SMILES notation for 3-[4-[3-(4-isoquinolin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline?
The canonical SMILES for 3-[4-[3-(4-isoquinolin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline is CC1(C)OB(c2cc(-c3ccc(-c4cc5ccccc5cn4)cc3)cc(-c3ccc(-c4cc5ccccc5cn4)cc3)c2)OC1(C)C.
What is the InChIKey of 3-[4-[3-(4-isoquinolin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline?
The InChIKey is IPBALPDKIZGHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35BN2O2/c1-41(2)42(3,4)47-43(46-41)38-22-36(28-13-17-30(18-14-28)39-24-32-9-5-7-11-34(32)26-44-39)21-37(23-38)29-15-19-31(20-16-29)40-25-33-10-6-8-12-35(33)27-45-40/h5-27H,1-4H3.
What are the key properties of 3-[4-[3-(4-isoquinolin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline?
3-[4-[3-(4-isoquinolin-3-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 3-[4-[3-(4-isoquinolin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline is sourced from PubChem (CID 142728805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).