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

C37H30Br2N4O2 — CID 159621209

IUPAC8-aminoquinoline-7-carbaldehyde;1-(4-bromophenyl)ethanone;2-(4-bromophenyl)-1,10-phenanthroline;methane
SMILESBrc1ccc(-c2ccc3ccc4cccnc4c3n2)cc1.C.CC(=O)c1ccc(Br)cc1.Nc1c(C=O)ccc2cccnc12
InChIInChI=1S/C18H11BrN2.C10H8N2O.C8H7BrO.CH4/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;1H4
InChIKeyMNXIDJWKIPXLAG-UHFFFAOYSA-N
MW722.48 g/mol
LogP10.13
Rot. Bonds3

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

8-aminoquinoline-7-carbaldehyde;1-(4-bromophenyl)ethanone;2-(4-bromophenyl)-1,10-phenanthroline;methane (PubChem CID 159621209) has the molecular formula C37H30Br2N4O2 and a molecular weight of 722.48 g/mol. Its IUPAC name is 8-aminoquinoline-7-carbaldehyde;1-(4-bromophenyl)ethanone;2-(4-bromophenyl)-1,10-phenanthroline;methane.

Molecular Properties

Compound Name8-aminoquinoline-7-carbaldehyde;1-(4-bromophenyl)ethanone;2-(4-bromophenyl)-1,10-phenanthroline;methane
PubChem CID159621209
Molecular FormulaC37H30Br2N4O2
Molecular Weight722.48 g/mol
Exact Mass720.07
IUPAC Name8-aminoquinoline-7-carbaldehyde;1-(4-bromophenyl)ethanone;2-(4-bromophenyl)-1,10-phenanthroline;methane
SMILESBrc1ccc(-c2ccc3ccc4cccnc4c3n2)cc1.C.CC(=O)c1ccc(Br)cc1.Nc1c(C=O)ccc2cccnc12
InChIInChI=1S/C18H11BrN2.C10H8N2O.C8H7BrO.CH4/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;1H4
InChIKeyMNXIDJWKIPXLAG-UHFFFAOYSA-N
XLogP10.13
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.48
LogP ≤ 510.13
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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Frequently Asked Questions

What is the IUPAC name of 8-aminoquinoline-7-carbaldehyde;1-(4-bromophenyl)ethanone;2-(4-bromophenyl)-1,10-phenanthroline;methane?
The IUPAC name of 8-aminoquinoline-7-carbaldehyde;1-(4-bromophenyl)ethanone;2-(4-bromophenyl)-1,10-phenanthroline;methane (CID 159621209) is 8-aminoquinoline-7-carbaldehyde;1-(4-bromophenyl)ethanone;2-(4-bromophenyl)-1,10-phenanthroline;methane.
What is the SMILES notation for 8-aminoquinoline-7-carbaldehyde;1-(4-bromophenyl)ethanone;2-(4-bromophenyl)-1,10-phenanthroline;methane?
The canonical SMILES for 8-aminoquinoline-7-carbaldehyde;1-(4-bromophenyl)ethanone;2-(4-bromophenyl)-1,10-phenanthroline;methane is Brc1ccc(-c2ccc3ccc4cccnc4c3n2)cc1.C.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;methane?
The InChIKey is MNXIDJWKIPXLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrN2.C10H8N2O.C8H7BrO.CH4/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;1H4.
What are the key properties of 8-aminoquinoline-7-carbaldehyde;1-(4-bromophenyl)ethanone;2-(4-bromophenyl)-1,10-phenanthroline;methane?
8-aminoquinoline-7-carbaldehyde;1-(4-bromophenyl)ethanone;2-(4-bromophenyl)-1,10-phenanthroline;methane has a molecular weight of 722.48 g/mol, XLogP of 10.13, 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;methane is sourced from PubChem (CID 159621209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).