(3-aminophenyl)boronic acid;3-(6-phenylquinazolin-8-yl)aniline;(6-phenylquinazolin-8-yl) trifluoromethanesulfonate

C41H32BF3N6O5S — CID 158377225

IUPAC(3-aminophenyl)boronic acid;3-(6-phenylquinazolin-8-yl)aniline;(6-phenylquinazolin-8-yl) trifluoromethanesulfonate
SMILESNc1cccc(-c2cc(-c3ccccc3)cc3cncnc23)c1.Nc1cccc(B(O)O)c1.O=S(=O)(Oc1cc(-c2ccccc2)cc2cncnc12)C(F)(F)F
InChIInChI=1S/C20H15N3.C15H9F3N2O3S.C6H8BNO2/c21-18-8-4-7-15(10-18)19-11-16(14-5-2-1-3-6-14)9-17-12-22-13-23-20(17)19;16-15(17,18)24(21,22)23-13-7-11(10-4-2-1-3-5-10)6-12-8-19-9-20-14(12)13;8-6-3-1-2-5(4-6)7(9)10/h1-13H,21H2;1-9H;1-4,9-10H,8H2
InChIKeyGVITUAMYAOPTAV-UHFFFAOYSA-N
MW788.62 g/mol
LogP7.02
Rot. Bonds6

About (3-aminophenyl)boronic acid;3-(6-phenylquinazolin-8-yl)aniline;(6-phenylquinazolin-8-yl) trifluoromethanesulfonate

(3-aminophenyl)boronic acid;3-(6-phenylquinazolin-8-yl)aniline;(6-phenylquinazolin-8-yl) trifluoromethanesulfonate (PubChem CID 158377225) has the molecular formula C41H32BF3N6O5S and a molecular weight of 788.62 g/mol. Its IUPAC name is (3-aminophenyl)boronic acid;3-(6-phenylquinazolin-8-yl)aniline;(6-phenylquinazolin-8-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-aminophenyl)boronic acid;3-(6-phenylquinazolin-8-yl)aniline;(6-phenylquinazolin-8-yl) trifluoromethanesulfonate
PubChem CID158377225
Molecular FormulaC41H32BF3N6O5S
Molecular Weight788.62 g/mol
Exact Mass788.22
IUPAC Name(3-aminophenyl)boronic acid;3-(6-phenylquinazolin-8-yl)aniline;(6-phenylquinazolin-8-yl) trifluoromethanesulfonate
SMILESNc1cccc(-c2cc(-c3ccccc3)cc3cncnc23)c1.Nc1cccc(B(O)O)c1.O=S(=O)(Oc1cc(-c2ccccc2)cc2cncnc12)C(F)(F)F
InChIInChI=1S/C20H15N3.C15H9F3N2O3S.C6H8BNO2/c21-18-8-4-7-15(10-18)19-11-16(14-5-2-1-3-6-14)9-17-12-22-13-23-20(17)19;16-15(17,18)24(21,22)23-13-7-11(10-4-2-1-3-5-10)6-12-8-19-9-20-14(12)13;8-6-3-1-2-5(4-6)7(9)10/h1-13H,21H2;1-9H;1-4,9-10H,8H2
InChIKeyGVITUAMYAOPTAV-UHFFFAOYSA-N
XLogP7.02
TPSA187.43 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.62
LogP ≤ 57.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)boronic acid;3-(6-phenylquinazolin-8-yl)aniline;(6-phenylquinazolin-8-yl) trifluoromethanesulfonate?
The IUPAC name of (3-aminophenyl)boronic acid;3-(6-phenylquinazolin-8-yl)aniline;(6-phenylquinazolin-8-yl) trifluoromethanesulfonate (CID 158377225) is (3-aminophenyl)boronic acid;3-(6-phenylquinazolin-8-yl)aniline;(6-phenylquinazolin-8-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3-aminophenyl)boronic acid;3-(6-phenylquinazolin-8-yl)aniline;(6-phenylquinazolin-8-yl) trifluoromethanesulfonate?
The canonical SMILES for (3-aminophenyl)boronic acid;3-(6-phenylquinazolin-8-yl)aniline;(6-phenylquinazolin-8-yl) trifluoromethanesulfonate is Nc1cccc(-c2cc(-c3ccccc3)cc3cncnc23)c1.Nc1cccc(B(O)O)c1.O=S(=O)(Oc1cc(-c2ccccc2)cc2cncnc12)C(F)(F)F.
What is the InChIKey of (3-aminophenyl)boronic acid;3-(6-phenylquinazolin-8-yl)aniline;(6-phenylquinazolin-8-yl) trifluoromethanesulfonate?
The InChIKey is GVITUAMYAOPTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3.C15H9F3N2O3S.C6H8BNO2/c21-18-8-4-7-15(10-18)19-11-16(14-5-2-1-3-6-14)9-17-12-22-13-23-20(17)19;16-15(17,18)24(21,22)23-13-7-11(10-4-2-1-3-5-10)6-12-8-19-9-20-14(12)13;8-6-3-1-2-5(4-6)7(9)10/h1-13H,21H2;1-9H;1-4,9-10H,8H2.
What are the key properties of (3-aminophenyl)boronic acid;3-(6-phenylquinazolin-8-yl)aniline;(6-phenylquinazolin-8-yl) trifluoromethanesulfonate?
(3-aminophenyl)boronic acid;3-(6-phenylquinazolin-8-yl)aniline;(6-phenylquinazolin-8-yl) trifluoromethanesulfonate has a molecular weight of 788.62 g/mol, XLogP of 7.02, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)boronic acid;3-(6-phenylquinazolin-8-yl)aniline;(6-phenylquinazolin-8-yl) trifluoromethanesulfonate is sourced from PubChem (CID 158377225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).