[3-[2-isoquinolin-4-yl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]boronic acid

C30H21BN4O2 — CID 123998019

IUPAC[3-[2-isoquinolin-4-yl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]boronic acid
SMILESOB(O)c1cccc(-c2cc(-c3ccc(-c4ccccn4)cc3)nc(-c3cncc4ccccc34)n2)c1
InChIInChI=1S/C30H21BN4O2/c36-31(37)24-8-5-7-22(16-24)29-17-28(21-13-11-20(12-14-21)27-10-3-4-15-33-27)34-30(35-29)26-19-32-18-23-6-1-2-9-25(23)26/h1-19,36-37H
InChIKeyGBTFZJVRXFDZJX-UHFFFAOYSA-N
MW480.34 g/mol
LogP4.77
Rot. Bonds5

About [3-[2-isoquinolin-4-yl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]boronic acid

[3-[2-isoquinolin-4-yl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]boronic acid (PubChem CID 123998019) has the molecular formula C30H21BN4O2 and a molecular weight of 480.34 g/mol. Its IUPAC name is [3-[2-isoquinolin-4-yl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[2-isoquinolin-4-yl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]boronic acid
PubChem CID123998019
Molecular FormulaC30H21BN4O2
Molecular Weight480.34 g/mol
Exact Mass480.18
IUPAC Name[3-[2-isoquinolin-4-yl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]boronic acid
SMILESOB(O)c1cccc(-c2cc(-c3ccc(-c4ccccn4)cc3)nc(-c3cncc4ccccc34)n2)c1
InChIInChI=1S/C30H21BN4O2/c36-31(37)24-8-5-7-22(16-24)29-17-28(21-13-11-20(12-14-21)27-10-3-4-15-33-27)34-30(35-29)26-19-32-18-23-6-1-2-9-25(23)26/h1-19,36-37H
InChIKeyGBTFZJVRXFDZJX-UHFFFAOYSA-N
XLogP4.77
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.34
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]isoquinoline
CID 165168443
[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]boronic acid
CID 156900613
[4-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]boronic acid
CID 156900610
4-(3-isoquinolin-4-ylphenyl)-2-pyridin-2-ylquinazoline
CID 167146078
2,4-bis(3-pyridin-2-ylphenyl)-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 122426506
4-[4-[6-(3-naphthalen-1-ylphenyl)-2-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121384409
4-[2-[3-(10-phenylanthracen-9-yl)phenyl]-6-(2-pyridin-2-ylphenyl)pyrimidin-4-yl]isoquinoline
CID 118314052
4-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]isoquinoline
CID 130265015
4-[4-[2-(3-naphthalen-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121384370
4,6-di(phenanthren-9-yl)-2-(4-pyridin-2-ylphenyl)pyrimidine;4-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylphenyl)pyrimidin-2-yl]phenyl]isoquinoline;3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
CID 158353783
9-bromo-10-phenylanthracene;2-[3-(10-phenylanthracen-9-yl)phenyl]-4-pyridin-2-yl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid
CID 157192460
2,4,6-tris(5-pyridin-2-yl-3-pyridinyl)pyrimidine
CID 58090461

Frequently Asked Questions

What is the IUPAC name of [3-[2-isoquinolin-4-yl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]boronic acid?
The IUPAC name of [3-[2-isoquinolin-4-yl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]boronic acid (CID 123998019) is [3-[2-isoquinolin-4-yl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]boronic acid.
What is the SMILES notation for [3-[2-isoquinolin-4-yl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]boronic acid?
The canonical SMILES for [3-[2-isoquinolin-4-yl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]boronic acid is OB(O)c1cccc(-c2cc(-c3ccc(-c4ccccn4)cc3)nc(-c3cncc4ccccc34)n2)c1.
What is the InChIKey of [3-[2-isoquinolin-4-yl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]boronic acid?
The InChIKey is GBTFZJVRXFDZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21BN4O2/c36-31(37)24-8-5-7-22(16-24)29-17-28(21-13-11-20(12-14-21)27-10-3-4-15-33-27)34-30(35-29)26-19-32-18-23-6-1-2-9-25(23)26/h1-19,36-37H.
What are the key properties of [3-[2-isoquinolin-4-yl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]boronic acid?
[3-[2-isoquinolin-4-yl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]boronic acid has a molecular weight of 480.34 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-isoquinolin-4-yl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]boronic acid is sourced from PubChem (CID 123998019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).