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

C36H26Br2N4O2 — CID 157220969

IUPAC8-aminoquinoline-7-carbaldehyde;1-(4-bromophenyl)ethanone;2-(4-bromophenyl)-1,10-phenanthroline
SMILESBrc1ccc(-c2ccc3ccc4cccnc4c3n2)cc1.CC(=O)c1ccc(Br)cc1.Nc1c(C=O)ccc2cccnc12
InChIInChI=1S/C18H11BrN2.C10H8N2O.C8H7BrO/c19-15-8-5-12(6-9-15)16-10-7-14-4-3-13-2-1-11-20-17(13)18(14)21-16;11-9-8(6-13)4-3-7-2-1-5-12-10(7)9;1-6(10)7-2-4-8(9)5-3-7/h1-11H;1-6H,11H2;2-5H,1H3
InChIKeyASZHGPIGQFSAKS-UHFFFAOYSA-N
MW706.44 g/mol
LogP9.49
Rot. Bonds3

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

8-aminoquinoline-7-carbaldehyde;1-(4-bromophenyl)ethanone;2-(4-bromophenyl)-1,10-phenanthroline (PubChem CID 157220969) has the molecular formula C36H26Br2N4O2 and a molecular weight of 706.44 g/mol. Its IUPAC name is 8-aminoquinoline-7-carbaldehyde;1-(4-bromophenyl)ethanone;2-(4-bromophenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name8-aminoquinoline-7-carbaldehyde;1-(4-bromophenyl)ethanone;2-(4-bromophenyl)-1,10-phenanthroline
PubChem CID157220969
Molecular FormulaC36H26Br2N4O2
Molecular Weight706.44 g/mol
Exact Mass704.04
IUPAC Name8-aminoquinoline-7-carbaldehyde;1-(4-bromophenyl)ethanone;2-(4-bromophenyl)-1,10-phenanthroline
SMILESBrc1ccc(-c2ccc3ccc4cccnc4c3n2)cc1.CC(=O)c1ccc(Br)cc1.Nc1c(C=O)ccc2cccnc12
InChIInChI=1S/C18H11BrN2.C10H8N2O.C8H7BrO/c19-15-8-5-12(6-9-15)16-10-7-14-4-3-13-2-1-11-20-17(13)18(14)21-16;11-9-8(6-13)4-3-7-2-1-5-12-10(7)9;1-6(10)7-2-4-8(9)5-3-7/h1-11H;1-6H,11H2;2-5H,1H3
InChIKeyASZHGPIGQFSAKS-UHFFFAOYSA-N
XLogP9.49
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.44
LogP ≤ 59.49
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

N-(5-bromoquinolin-8-yl)benzamide
CID 139202479
Bis(1,10-phenanthroline);1,10-phenanthroline-5,6-dione;ruthenium(2+)
CID 139247796
Bis(4,7-diphenyl-1,10-phenanthroline);1,10-phenanthroline-5,6-dione;ruthenium(2+)
CID 139247797
(R)-3,4-bis(4-bromophenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1(2H)-one
CID 164511168
2-(4-Bromo-2-fluorophenyl)-1-quinoxalin-5-ylethanone
CID 105090838
1,2-Diphenylethane-1,2-dione;4,7-diphenyl-1,10-phenanthroline;methane
CID 18628384
4,7,19,22-Tetrazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),5(14),6(11),7,9,12,17,20(29),21(26),22,24,27-tridecaene-15,30-dione
CID 20665511
1-[4-(7-Phenyl-1,10-phenanthrolin-4-yl)phenyl]hexan-1-one
CID 69823636
4,7-Diphenyl-1,10-phenanthroline;1,3-diphenylpropane-1,3-dione
CID 70006273
4,7-Diphenyl-1,10-phenanthroline;2-heptyl-1-hydroxyquinolin-4-one
CID 70464986
Quinolin-8-amine;quinoline-7-carbaldehyde
CID 87454365
5,12-Dimethyl-2,9-di(quinoxalin-6-yl)quinolino[2,3-b]acridine-7,14-dione
CID 89549962

Frequently Asked Questions

What is the IUPAC name of 8-aminoquinoline-7-carbaldehyde;1-(4-bromophenyl)ethanone;2-(4-bromophenyl)-1,10-phenanthroline?
The IUPAC name of 8-aminoquinoline-7-carbaldehyde;1-(4-bromophenyl)ethanone;2-(4-bromophenyl)-1,10-phenanthroline (CID 157220969) is 8-aminoquinoline-7-carbaldehyde;1-(4-bromophenyl)ethanone;2-(4-bromophenyl)-1,10-phenanthroline.
What is the SMILES notation for 8-aminoquinoline-7-carbaldehyde;1-(4-bromophenyl)ethanone;2-(4-bromophenyl)-1,10-phenanthroline?
The canonical SMILES for 8-aminoquinoline-7-carbaldehyde;1-(4-bromophenyl)ethanone;2-(4-bromophenyl)-1,10-phenanthroline is Brc1ccc(-c2ccc3ccc4cccnc4c3n2)cc1.CC(=O)c1ccc(Br)cc1.Nc1c(C=O)ccc2cccnc12.
What is the InChIKey of 8-aminoquinoline-7-carbaldehyde;1-(4-bromophenyl)ethanone;2-(4-bromophenyl)-1,10-phenanthroline?
The InChIKey is ASZHGPIGQFSAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrN2.C10H8N2O.C8H7BrO/c19-15-8-5-12(6-9-15)16-10-7-14-4-3-13-2-1-11-20-17(13)18(14)21-16;11-9-8(6-13)4-3-7-2-1-5-12-10(7)9;1-6(10)7-2-4-8(9)5-3-7/h1-11H;1-6H,11H2;2-5H,1H3.
What are the key properties of 8-aminoquinoline-7-carbaldehyde;1-(4-bromophenyl)ethanone;2-(4-bromophenyl)-1,10-phenanthroline?
8-aminoquinoline-7-carbaldehyde;1-(4-bromophenyl)ethanone;2-(4-bromophenyl)-1,10-phenanthroline has a molecular weight of 706.44 g/mol, XLogP of 9.49, 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-bromophenyl)ethanone;2-(4-bromophenyl)-1,10-phenanthroline is sourced from PubChem (CID 157220969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).