6-methylidene-1,10-phenanthrolin-5-one;nickel;bis(1,10-phenanthroline-5,6-dione)

C37H20N6NiO5 — CID 58131064

IUPAC6-methylidene-1,10-phenanthrolin-5-one;nickel;bis(1,10-phenanthroline-5,6-dione)
SMILESC=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.[Ni]
InChIInChI=1S/C13H8N2O.2C12H6N2O2.Ni/c1-8-9-4-2-6-14-11(9)12-10(13(8)16)5-3-7-15-12;2*15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;/h2-7H,1H2;2*1-6H;
InChIKeyFMKLQCYNZAQBFW-UHFFFAOYSA-N
MW687.30 g/mol
LogP5.40
Rot. Bonds

About 6-methylidene-1,10-phenanthrolin-5-one;nickel;bis(1,10-phenanthroline-5,6-dione)

6-methylidene-1,10-phenanthrolin-5-one;nickel;bis(1,10-phenanthroline-5,6-dione) (PubChem CID 58131064) has the molecular formula C37H20N6NiO5 and a molecular weight of 687.30 g/mol. Its IUPAC name is 6-methylidene-1,10-phenanthrolin-5-one;nickel;bis(1,10-phenanthroline-5,6-dione).

Molecular Properties

Compound Name6-methylidene-1,10-phenanthrolin-5-one;nickel;bis(1,10-phenanthroline-5,6-dione)
PubChem CID58131064
Molecular FormulaC37H20N6NiO5
Molecular Weight687.30 g/mol
Exact Mass686.08
IUPAC Name6-methylidene-1,10-phenanthrolin-5-one;nickel;bis(1,10-phenanthroline-5,6-dione)
SMILESC=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.[Ni]
InChIInChI=1S/C13H8N2O.2C12H6N2O2.Ni/c1-8-9-4-2-6-14-11(9)12-10(13(8)16)5-3-7-15-12;2*15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;/h2-7H,1H2;2*1-6H;
InChIKeyFMKLQCYNZAQBFW-UHFFFAOYSA-N
XLogP5.40
TPSA162.69 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.30
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 87614502
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CID 139042875
CID 139042875
(4-Acetylpyridine)(tetraphenylporphyrinato)zinc(II)
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Frequently Asked Questions

What is the IUPAC name of 6-methylidene-1,10-phenanthrolin-5-one;nickel;bis(1,10-phenanthroline-5,6-dione)?
The IUPAC name of 6-methylidene-1,10-phenanthrolin-5-one;nickel;bis(1,10-phenanthroline-5,6-dione) (CID 58131064) is 6-methylidene-1,10-phenanthrolin-5-one;nickel;bis(1,10-phenanthroline-5,6-dione).
What is the SMILES notation for 6-methylidene-1,10-phenanthrolin-5-one;nickel;bis(1,10-phenanthroline-5,6-dione)?
The canonical SMILES for 6-methylidene-1,10-phenanthrolin-5-one;nickel;bis(1,10-phenanthroline-5,6-dione) is C=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.[Ni].
What is the InChIKey of 6-methylidene-1,10-phenanthrolin-5-one;nickel;bis(1,10-phenanthroline-5,6-dione)?
The InChIKey is FMKLQCYNZAQBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O.2C12H6N2O2.Ni/c1-8-9-4-2-6-14-11(9)12-10(13(8)16)5-3-7-15-12;2*15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;/h2-7H,1H2;2*1-6H;.
What are the key properties of 6-methylidene-1,10-phenanthrolin-5-one;nickel;bis(1,10-phenanthroline-5,6-dione)?
6-methylidene-1,10-phenanthrolin-5-one;nickel;bis(1,10-phenanthroline-5,6-dione) has a molecular weight of 687.30 g/mol, XLogP of 5.40, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylidene-1,10-phenanthrolin-5-one;nickel;bis(1,10-phenanthroline-5,6-dione) is sourced from PubChem (CID 58131064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).