(3-acetylphenyl)boronic acid;2-amino-5-bromobenzaldehyde;2-bromo-1,10-phenanthroline;2-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[3-(1,10-phenanthrolin-2-yl)phenyl]ethanone;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

C94H73B2Br3N10O7 — CID 161450208

IUPAC(3-acetylphenyl)boronic acid;2-amino-5-bromobenzaldehyde;2-bromo-1,10-phenanthroline;2-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[3-(1,10-phenanthrolin-2-yl)phenyl]ethanone;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESBrc1ccc2ccc3cccnc3c2n1.Brc1ccc2nc(-c3cccc(-c4ccc5ccc6cccnc6c5n4)c3)ccc2c1.CC(=O)c1cccc(-c2ccc3ccc4cccnc4c3n2)c1.CC(=O)c1cccc(B(O)O)c1.CC1(C)OB(c2ccc3nc(-c4ccccn4)ccc3c2)OC1(C)C.Nc1ccc(Br)cc1C=O
InChIInChI=1S/C27H16BrN3.C20H21BN2O2.C20H14N2O.C12H7BrN2.C8H9BO3.C7H6BrNO/c28-22-10-13-24-21(16-22)9-12-23(30-24)19-3-1-4-20(15-19)25-11-8-18-7-6-17-5-2-14-29-26(17)27(18)31-25;1-19(2)20(3,4)25-21(24-19)15-9-11-16-14(13-15)8-10-18(23-16)17-7-5-6-12-22-17;1-13(23)16-4-2-5-17(12-16)18-10-9-15-8-7-14-6-3-11-21-19(14)20(15)22-18;13-10-6-5-9-4-3-8-2-1-7-14-11(8)12(9)15-10;1-6(10)7-3-2-4-8(5-7)9(11)12;8-6-1-2-7(9)5(3-6)4-10/h1-16H;5-13H,1-4H3;2-12H,1H3;1-7H;2-5,11-12H,1H3;1-4H,9H2
InChIKeyWAKUPOIPKLLVLX-UHFFFAOYSA-N
MW1716.02 g/mol
LogP20.63
Rot. Bonds9

About (3-acetylphenyl)boronic acid;2-amino-5-bromobenzaldehyde;2-bromo-1,10-phenanthroline;2-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[3-(1,10-phenanthrolin-2-yl)phenyl]ethanone;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

(3-acetylphenyl)boronic acid;2-amino-5-bromobenzaldehyde;2-bromo-1,10-phenanthroline;2-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[3-(1,10-phenanthrolin-2-yl)phenyl]ethanone;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 161450208) has the molecular formula C94H73B2Br3N10O7 and a molecular weight of 1716.02 g/mol. Its IUPAC name is (3-acetylphenyl)boronic acid;2-amino-5-bromobenzaldehyde;2-bromo-1,10-phenanthroline;2-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[3-(1,10-phenanthrolin-2-yl)phenyl]ethanone;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

Compound Name(3-acetylphenyl)boronic acid;2-amino-5-bromobenzaldehyde;2-bromo-1,10-phenanthroline;2-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[3-(1,10-phenanthrolin-2-yl)phenyl]ethanone;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
PubChem CID161450208
Molecular FormulaC94H73B2Br3N10O7
Molecular Weight1716.02 g/mol
Exact Mass1712.34
IUPAC Name(3-acetylphenyl)boronic acid;2-amino-5-bromobenzaldehyde;2-bromo-1,10-phenanthroline;2-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[3-(1,10-phenanthrolin-2-yl)phenyl]ethanone;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESBrc1ccc2ccc3cccnc3c2n1.Brc1ccc2nc(-c3cccc(-c4ccc5ccc6cccnc6c5n4)c3)ccc2c1.CC(=O)c1cccc(-c2ccc3ccc4cccnc4c3n2)c1.CC(=O)c1cccc(B(O)O)c1.CC1(C)OB(c2ccc3nc(-c4ccccn4)ccc3c2)OC1(C)C.Nc1ccc(Br)cc1C=O
InChIInChI=1S/C27H16BrN3.C20H21BN2O2.C20H14N2O.C12H7BrN2.C8H9BO3.C7H6BrNO/c28-22-10-13-24-21(16-22)9-12-23(30-24)19-3-1-4-20(15-19)25-11-8-18-7-6-17-5-2-14-29-26(17)27(18)31-25;1-19(2)20(3,4)25-21(24-19)15-9-11-16-14(13-15)8-10-18(23-16)17-7-5-6-12-22-17;1-13(23)16-4-2-5-17(12-16)18-10-9-15-8-7-14-6-3-11-21-19(14)20(15)22-18;13-10-6-5-9-4-3-8-2-1-7-14-11(8)12(9)15-10;1-6(10)7-3-2-4-8(5-7)9(11)12;8-6-1-2-7(9)5(3-6)4-10/h1-16H;5-13H,1-4H3;2-12H,1H3;1-7H;2-5,11-12H,1H3;1-4H,9H2
InChIKeyWAKUPOIPKLLVLX-UHFFFAOYSA-N
XLogP20.63
TPSA252.16 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001716.02
LogP ≤ 520.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

8-Aminoquinoline-7-carbaldehyde;1-(4-bromophenyl)ethanone;2-(4-bromophenyl)-1,10-phenanthroline
CID 157220969
(2-Amino-5-bromophenyl)-phenylmethanone;6-bromo-2-[4-(6-bromo-4-phenylquinolin-2-yl)phenyl]-4-phenylquinoline;4-ethynylpyridine;4-[2-(2-pyridin-4-ylethynyliodanuidyl)ethynyl]pyridine;terephthalaldehyde;dihydroiodide
CID 157596995
(3-Acetylphenyl)boronic acid;2-amino-5-bromobenzaldehyde;1-[3,5-bis(1,10-phenanthrolin-2-yl)phenyl]ethanone;2-bromo-1,10-phenanthroline;2-[3-(6-bromoquinolin-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline;2-[2-(1,10-phenanthrolin-2-yl)-6-[6-(2-pyridin-2-ylquinolin-6-yl)quinolin-2-yl]-4-pyridinyl]-1,10-phenanthroline;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 157610489
CID 157802679
CID 157802679
1-(6-Acetyl-4-bromo-2-pyridinyl)ethanone;3-aminonaphthalene-2-carbaldehyde;2-(6-benzo[g]quinolin-2-yl-4-bromo-2-pyridinyl)benzo[g]quinoline;2-(6-benzo[g]quinolin-2-yl-4-pyridin-2-yl-2-pyridinyl)benzo[g]quinoline;2-[6-benzo[g]quinolin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzo[g]quinoline;2-iodopyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157950419
2-[4-(6-Bromoquinolin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline;2-[4-[6-[2-(1,10-phenanthrolin-4-yl)quinolin-6-yl]quinolin-2-yl]phenyl]-9-phenyl-1,10-phenanthroline;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-1,10-phenanthroline
CID 158017219
CID 158263879
CID 158263879
8-Aminoquinoline-7-carbaldehyde;1-(4-bromonaphthalen-1-yl)ethanone;2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline
CID 158327883
2-Amino-5-bromobenzaldehyde;2-[4-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;6-chloro-2-quinolin-3-ylquinoline;1-[4-(1,10-phenanthrolin-2-yl)phenyl]ethanone;2-[4-[6-(2-quinolin-3-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline;2-quinolin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158592764
2-[3-(6-Bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;2-[3-[6-[2-(3-pyridin-3-ylphenyl)quinolin-6-yl]quinolin-2-yl]phenyl]-1,10-phenanthroline;2-(3-pyridin-3-ylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 158781130
Bis(4,7-bis(4-tert-butylphenyl)-1,10-phenanthroline);carbon monoxide;chlororhenium;4,7-dibromo-1,10-phenanthroline;1,10-dihydro-1,10-phenanthroline-4,7-dione
CID 158864524
Magnesium;2-amino-5-bromobenzaldehyde;2-(6-bromoquinolin-2-yl)-1,10-phenanthroline;carbanide;1,10-phenanthroline;1,10-phenanthroline-2-carbonitrile;1-(1,10-phenanthrolin-2-yl)ethanone;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;bromide
CID 158999527

Frequently Asked Questions

What is the IUPAC name of (3-acetylphenyl)boronic acid;2-amino-5-bromobenzaldehyde;2-bromo-1,10-phenanthroline;2-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[3-(1,10-phenanthrolin-2-yl)phenyl]ethanone;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The IUPAC name of (3-acetylphenyl)boronic acid;2-amino-5-bromobenzaldehyde;2-bromo-1,10-phenanthroline;2-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[3-(1,10-phenanthrolin-2-yl)phenyl]ethanone;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 161450208) is (3-acetylphenyl)boronic acid;2-amino-5-bromobenzaldehyde;2-bromo-1,10-phenanthroline;2-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[3-(1,10-phenanthrolin-2-yl)phenyl]ethanone;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.
What is the SMILES notation for (3-acetylphenyl)boronic acid;2-amino-5-bromobenzaldehyde;2-bromo-1,10-phenanthroline;2-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[3-(1,10-phenanthrolin-2-yl)phenyl]ethanone;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The canonical SMILES for (3-acetylphenyl)boronic acid;2-amino-5-bromobenzaldehyde;2-bromo-1,10-phenanthroline;2-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[3-(1,10-phenanthrolin-2-yl)phenyl]ethanone;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is Brc1ccc2ccc3cccnc3c2n1.Brc1ccc2nc(-c3cccc(-c4ccc5ccc6cccnc6c5n4)c3)ccc2c1.CC(=O)c1cccc(-c2ccc3ccc4cccnc4c3n2)c1.CC(=O)c1cccc(B(O)O)c1.CC1(C)OB(c2ccc3nc(-c4ccccn4)ccc3c2)OC1(C)C.Nc1ccc(Br)cc1C=O.
What is the InChIKey of (3-acetylphenyl)boronic acid;2-amino-5-bromobenzaldehyde;2-bromo-1,10-phenanthroline;2-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[3-(1,10-phenanthrolin-2-yl)phenyl]ethanone;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The InChIKey is WAKUPOIPKLLVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16BrN3.C20H21BN2O2.C20H14N2O.C12H7BrN2.C8H9BO3.C7H6BrNO/c28-22-10-13-24-21(16-22)9-12-23(30-24)19-3-1-4-20(15-19)25-11-8-18-7-6-17-5-2-14-29-26(17)27(18)31-25;1-19(2)20(3,4)25-21(24-19)15-9-11-16-14(13-15)8-10-18(23-16)17-7-5-6-12-22-17;1-13(23)16-4-2-5-17(12-16)18-10-9-15-8-7-14-6-3-11-21-19(14)20(15)22-18;13-10-6-5-9-4-3-8-2-1-7-14-11(8)12(9)15-10;1-6(10)7-3-2-4-8(5-7)9(11)12;8-6-1-2-7(9)5(3-6)4-10/h1-16H;5-13H,1-4H3;2-12H,1H3;1-7H;2-5,11-12H,1H3;1-4H,9H2.
What are the key properties of (3-acetylphenyl)boronic acid;2-amino-5-bromobenzaldehyde;2-bromo-1,10-phenanthroline;2-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[3-(1,10-phenanthrolin-2-yl)phenyl]ethanone;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
(3-acetylphenyl)boronic acid;2-amino-5-bromobenzaldehyde;2-bromo-1,10-phenanthroline;2-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[3-(1,10-phenanthrolin-2-yl)phenyl]ethanone;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 1716.02 g/mol, XLogP of 20.63, 9 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylphenyl)boronic acid;2-amino-5-bromobenzaldehyde;2-bromo-1,10-phenanthroline;2-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[3-(1,10-phenanthrolin-2-yl)phenyl]ethanone;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 161450208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).