[2-(4-aminophenoxy)-3-pyridinyl]boronic acid;1-chloro-4-phenylphthalazine;[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]boronic acid

C50H39B2ClN8O6 — CID 158831044

IUPAC[2-(4-aminophenoxy)-3-pyridinyl]boronic acid;1-chloro-4-phenylphthalazine;[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]boronic acid
SMILESClc1nnc(-c2ccccc2)c2ccccc12.Nc1ccc(Oc2ncccc2B(O)O)cc1.OB(O)c1cccnc1Oc1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C25H19BN4O3.C14H9ClN2.C11H11BN2O3/c31-26(32)22-11-6-16-27-25(22)33-19-14-12-18(13-15-19)28-24-21-10-5-4-9-20(21)23(29-30-24)17-7-2-1-3-8-17;15-14-12-9-5-4-8-11(12)13(16-17-14)10-6-2-1-3-7-10;13-8-3-5-9(6-4-8)17-11-10(12(15)16)2-1-7-14-11/h1-16,31-32H,(H,28,30);1-9H;1-7,15-16H,13H2
InChIKeyIXAXLGUTJOYLSD-UHFFFAOYSA-N
MW904.99 g/mol
LogP7.99
Rot. Bonds10

About [2-(4-aminophenoxy)-3-pyridinyl]boronic acid;1-chloro-4-phenylphthalazine;[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]boronic acid

[2-(4-aminophenoxy)-3-pyridinyl]boronic acid;1-chloro-4-phenylphthalazine;[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]boronic acid (PubChem CID 158831044) has the molecular formula C50H39B2ClN8O6 and a molecular weight of 904.99 g/mol. Its IUPAC name is [2-(4-aminophenoxy)-3-pyridinyl]boronic acid;1-chloro-4-phenylphthalazine;[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[2-(4-aminophenoxy)-3-pyridinyl]boronic acid;1-chloro-4-phenylphthalazine;[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]boronic acid
PubChem CID158831044
Molecular FormulaC50H39B2ClN8O6
Molecular Weight904.99 g/mol
Exact Mass904.29
IUPAC Name[2-(4-aminophenoxy)-3-pyridinyl]boronic acid;1-chloro-4-phenylphthalazine;[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]boronic acid
SMILESClc1nnc(-c2ccccc2)c2ccccc12.Nc1ccc(Oc2ncccc2B(O)O)cc1.OB(O)c1cccnc1Oc1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C25H19BN4O3.C14H9ClN2.C11H11BN2O3/c31-26(32)22-11-6-16-27-25(22)33-19-14-12-18(13-15-19)28-24-21-10-5-4-9-20(21)23(29-30-24)17-7-2-1-3-8-17;15-14-12-9-5-4-8-11(12)13(16-17-14)10-6-2-1-3-7-10;13-8-3-5-9(6-4-8)17-11-10(12(15)16)2-1-7-14-11/h1-16,31-32H,(H,28,30);1-9H;1-7,15-16H,13H2
InChIKeyIXAXLGUTJOYLSD-UHFFFAOYSA-N
XLogP7.99
TPSA214.77 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500904.99
LogP ≤ 57.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-aminophenoxy)-3-pyridinyl]boronic acid;1-chloro-4-phenylphthalazine;[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]boronic acid?
The IUPAC name of [2-(4-aminophenoxy)-3-pyridinyl]boronic acid;1-chloro-4-phenylphthalazine;[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]boronic acid (CID 158831044) is [2-(4-aminophenoxy)-3-pyridinyl]boronic acid;1-chloro-4-phenylphthalazine;[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]boronic acid.
What is the SMILES notation for [2-(4-aminophenoxy)-3-pyridinyl]boronic acid;1-chloro-4-phenylphthalazine;[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]boronic acid?
The canonical SMILES for [2-(4-aminophenoxy)-3-pyridinyl]boronic acid;1-chloro-4-phenylphthalazine;[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]boronic acid is Clc1nnc(-c2ccccc2)c2ccccc12.Nc1ccc(Oc2ncccc2B(O)O)cc1.OB(O)c1cccnc1Oc1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1.
What is the InChIKey of [2-(4-aminophenoxy)-3-pyridinyl]boronic acid;1-chloro-4-phenylphthalazine;[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]boronic acid?
The InChIKey is IXAXLGUTJOYLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BN4O3.C14H9ClN2.C11H11BN2O3/c31-26(32)22-11-6-16-27-25(22)33-19-14-12-18(13-15-19)28-24-21-10-5-4-9-20(21)23(29-30-24)17-7-2-1-3-8-17;15-14-12-9-5-4-8-11(12)13(16-17-14)10-6-2-1-3-7-10;13-8-3-5-9(6-4-8)17-11-10(12(15)16)2-1-7-14-11/h1-16,31-32H,(H,28,30);1-9H;1-7,15-16H,13H2.
What are the key properties of [2-(4-aminophenoxy)-3-pyridinyl]boronic acid;1-chloro-4-phenylphthalazine;[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]boronic acid?
[2-(4-aminophenoxy)-3-pyridinyl]boronic acid;1-chloro-4-phenylphthalazine;[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]boronic acid has a molecular weight of 904.99 g/mol, XLogP of 7.99, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-aminophenoxy)-3-pyridinyl]boronic acid;1-chloro-4-phenylphthalazine;[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]boronic acid is sourced from PubChem (CID 158831044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).