8-aminoquinoline-7-carbaldehyde;1-(4-bromonaphthalen-1-yl)ethanone;2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline

C44H30Br2N4O2 — CID 158327883

IUPAC8-aminoquinoline-7-carbaldehyde;1-(4-bromonaphthalen-1-yl)ethanone;2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline
SMILESBrc1ccc(-c2ccc3ccc4cccnc4c3n2)c2ccccc12.CC(=O)c1ccc(Br)c2ccccc12.Nc1c(C=O)ccc2cccnc12
InChIInChI=1S/C22H13BrN2.C12H9BrO.C10H8N2O/c23-19-11-10-18(16-5-1-2-6-17(16)19)20-12-9-15-8-7-14-4-3-13-24-21(14)22(15)25-20;1-8(14)9-6-7-12(13)11-5-3-2-4-10(9)11;11-9-8(6-13)4-3-7-2-1-5-12-10(7)9/h1-13H;2-7H,1H3;1-6H,11H2
InChIKeyGPQDDZJVBALBKW-UHFFFAOYSA-N
MW806.56 g/mol
LogP11.80
Rot. Bonds3

About 8-aminoquinoline-7-carbaldehyde;1-(4-bromonaphthalen-1-yl)ethanone;2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline

8-aminoquinoline-7-carbaldehyde;1-(4-bromonaphthalen-1-yl)ethanone;2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline (PubChem CID 158327883) has the molecular formula C44H30Br2N4O2 and a molecular weight of 806.56 g/mol. Its IUPAC name is 8-aminoquinoline-7-carbaldehyde;1-(4-bromonaphthalen-1-yl)ethanone;2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline.

Molecular Properties

Compound Name8-aminoquinoline-7-carbaldehyde;1-(4-bromonaphthalen-1-yl)ethanone;2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline
PubChem CID158327883
Molecular FormulaC44H30Br2N4O2
Molecular Weight806.56 g/mol
Exact Mass804.07
IUPAC Name8-aminoquinoline-7-carbaldehyde;1-(4-bromonaphthalen-1-yl)ethanone;2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline
SMILESBrc1ccc(-c2ccc3ccc4cccnc4c3n2)c2ccccc12.CC(=O)c1ccc(Br)c2ccccc12.Nc1c(C=O)ccc2cccnc12
InChIInChI=1S/C22H13BrN2.C12H9BrO.C10H8N2O/c23-19-11-10-18(16-5-1-2-6-17(16)19)20-12-9-15-8-7-14-4-3-13-24-21(14)22(15)25-20;1-8(14)9-6-7-12(13)11-5-3-2-4-10(9)11;11-9-8(6-13)4-3-7-2-1-5-12-10(7)9/h1-13H;2-7H,1H3;1-6H,11H2
InChIKeyGPQDDZJVBALBKW-UHFFFAOYSA-N
XLogP11.80
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.56
LogP ≤ 511.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-[(4-bromophenyl)methyl-methylamino]-N-quinolin-8-ylnaphthalene-2-carboxamide
CID 134948923
4-bromo-N-[2-(1,10-phenanthrolin-5-yl)phenyl]benzamide
CID 129303534
3-bromo-N-[2-(1,10-phenanthrolin-5-yl)phenyl]benzamide
CID 129303539
Tris(1-(4-bromophenyl)ethanone);europium;1,10-phenanthroline
CID 157093667
8-Aminoquinoline-7-carbaldehyde;1-(4-bromophenyl)ethanone;2-(4-bromophenyl)-1,10-phenanthroline
CID 157220969
Acetic acid;2,7-dibromophenanthrene-9,10-dione;6,11-dibromophenanthro[9,10-b]pyrazine;ethane-1,2-diamine;methane
CID 157601737
(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
6,11-Dibromo-3-methylphenanthro[9,10-b]pyrazine;2,7-dibromophenanthrene-9,10-dione;dioxomanganese;propane-1,2-diamine
CID 157731579
3-Bromophenanthrene-9,10-dione;10-bromophenanthro[9,10-b]pyrazine;ethane-1,2-diamine;iodide
CID 158007688
Tris(1-(4-bromophenyl)ethanone);europium(3+);1,10-phenanthroline
CID 158087552
3-Bromophenanthrene-9,10-dione;10-bromophenanthro[9,10-b]pyrazine;dioxomanganese;ethane-1,2-diamine
CID 158479643
7,10-Dibromo-3-methylphenanthro[9,10-b]pyrazine;3,6-dibromophenanthrene-9,10-dione;dioxomanganese;propane-1,2-diamine
CID 158487250

Frequently Asked Questions

What is the IUPAC name of 8-aminoquinoline-7-carbaldehyde;1-(4-bromonaphthalen-1-yl)ethanone;2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline?
The IUPAC name of 8-aminoquinoline-7-carbaldehyde;1-(4-bromonaphthalen-1-yl)ethanone;2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline (CID 158327883) is 8-aminoquinoline-7-carbaldehyde;1-(4-bromonaphthalen-1-yl)ethanone;2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline.
What is the SMILES notation for 8-aminoquinoline-7-carbaldehyde;1-(4-bromonaphthalen-1-yl)ethanone;2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline?
The canonical SMILES for 8-aminoquinoline-7-carbaldehyde;1-(4-bromonaphthalen-1-yl)ethanone;2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline is Brc1ccc(-c2ccc3ccc4cccnc4c3n2)c2ccccc12.CC(=O)c1ccc(Br)c2ccccc12.Nc1c(C=O)ccc2cccnc12.
What is the InChIKey of 8-aminoquinoline-7-carbaldehyde;1-(4-bromonaphthalen-1-yl)ethanone;2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline?
The InChIKey is GPQDDZJVBALBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrN2.C12H9BrO.C10H8N2O/c23-19-11-10-18(16-5-1-2-6-17(16)19)20-12-9-15-8-7-14-4-3-13-24-21(14)22(15)25-20;1-8(14)9-6-7-12(13)11-5-3-2-4-10(9)11;11-9-8(6-13)4-3-7-2-1-5-12-10(7)9/h1-13H;2-7H,1H3;1-6H,11H2.
What are the key properties of 8-aminoquinoline-7-carbaldehyde;1-(4-bromonaphthalen-1-yl)ethanone;2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline?
8-aminoquinoline-7-carbaldehyde;1-(4-bromonaphthalen-1-yl)ethanone;2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline has a molecular weight of 806.56 g/mol, XLogP of 11.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-aminoquinoline-7-carbaldehyde;1-(4-bromonaphthalen-1-yl)ethanone;2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline is sourced from PubChem (CID 158327883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).