4-methyl-8-[[8-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-oxochromen-7-olate;nickel(2+)

C32H20N2NiO6 — CID 86573801

IUPAC4-methyl-8-[[8-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-oxochromen-7-olate;nickel(2+)
SMILESCc1cc(=O)oc2c(/C=N\c3cccc4cccc(/N=C/c5c([O-])ccc6c(C)cc(=O)oc56)c34)c([O-])ccc12.[Ni+2]
InChIInChI=1S/C32H22N2O6.Ni/c1-17-13-28(37)39-31-20(17)9-11-26(35)22(31)15-33-24-7-3-5-19-6-4-8-25(30(19)24)34-16-23-27(36)12-10-21-18(2)14-29(38)40-32(21)23;/h3-16,35-36H,1-2H3;/q;+2/p-2/b33-15-,34-16+;
InChIKeyVJLQRJHXCJYOPV-XMSXTQPYSA-L
MW587.21 g/mol
LogP5.32
Rot. Bonds4

About 4-methyl-8-[[8-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-oxochromen-7-olate;nickel(2+)

4-methyl-8-[[8-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-oxochromen-7-olate;nickel(2+) (PubChem CID 86573801) has the molecular formula C32H20N2NiO6 and a molecular weight of 587.21 g/mol. Its IUPAC name is 4-methyl-8-[[8-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-oxochromen-7-olate;nickel(2+).

Molecular Properties

Compound Name4-methyl-8-[[8-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-oxochromen-7-olate;nickel(2+)
PubChem CID86573801
Molecular FormulaC32H20N2NiO6
Molecular Weight587.21 g/mol
Exact Mass586.07
IUPAC Name4-methyl-8-[[8-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-oxochromen-7-olate;nickel(2+)
SMILESCc1cc(=O)oc2c(/C=N\c3cccc4cccc(/N=C/c5c([O-])ccc6c(C)cc(=O)oc56)c34)c([O-])ccc12.[Ni+2]
InChIInChI=1S/C32H22N2O6.Ni/c1-17-13-28(37)39-31-20(17)9-11-26(35)22(31)15-33-24-7-3-5-19-6-4-8-25(30(19)24)34-16-23-27(36)12-10-21-18(2)14-29(38)40-32(21)23;/h3-16,35-36H,1-2H3;/q;+2/p-2/b33-15-,34-16+;
InChIKeyVJLQRJHXCJYOPV-XMSXTQPYSA-L
XLogP5.32
TPSA131.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.21
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-methyl-8-[[8-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-oxochromen-7-olate;nickel(2+) with MolForge

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Related Compounds

4-methyl-8-[C-methyl-N-[8-[1-(4-methyl-7-oxido-2-oxochromen-8-yl)ethylideneamino]naphthalen-1-yl]carbonimidoyl]-2-oxochromen-7-olate;nickel(2+)
CID 86573821
copper;bis(4-methyl-2-oxo-8-[(Z)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]chromen-7-olate);dihydrate
CID 46240250
lanthanum(3+);4-methyl-8-[2-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]ethyliminomethyl]-2-oxochromen-7-olate;nitrate
CID 42644911
4-methyl-2-oxo-8-[(E)-(3-propyl-5-sulfido-1,2,4-triazol-4-yl)iminomethyl]chromen-7-olate;nickel(2+)
CID 25187056
7-hydroxy-8-[(3-hydroxy-2-pyridinyl)iminomethyl]-4-methylchromen-2-one
CID 155294759
7-hydroxy-8-[(4-methoxyphenyl)iminomethyl]-4-methylchromen-2-one
CID 135799900
4,10-dimethylpyrano[2,3-f]chromene-2,8-dione
CID 1234115
8-iodo-4-methylchromen-2-one
CID 130067017
1-(2,6-dimethylphenyl)-N-naphthalen-1-ylmethanimine
CID 71530075
4-methyl-8-propan-2-ylchromen-2-one
CID 71446036
2-ethenyl-6-methylpyrano[3,2-g][1,3]benzoxazol-8-one
CID 134912214
4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate
CID 44666775

Frequently Asked Questions

What is the IUPAC name of 4-methyl-8-[[8-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-oxochromen-7-olate;nickel(2+)?
The IUPAC name of 4-methyl-8-[[8-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-oxochromen-7-olate;nickel(2+) (CID 86573801) is 4-methyl-8-[[8-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-oxochromen-7-olate;nickel(2+).
What is the SMILES notation for 4-methyl-8-[[8-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-oxochromen-7-olate;nickel(2+)?
The canonical SMILES for 4-methyl-8-[[8-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-oxochromen-7-olate;nickel(2+) is Cc1cc(=O)oc2c(/C=N\c3cccc4cccc(/N=C/c5c([O-])ccc6c(C)cc(=O)oc56)c34)c([O-])ccc12.[Ni+2].
What is the InChIKey of 4-methyl-8-[[8-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-oxochromen-7-olate;nickel(2+)?
The InChIKey is VJLQRJHXCJYOPV-XMSXTQPYSA-L. The full InChI is InChI=1S/C32H22N2O6.Ni/c1-17-13-28(37)39-31-20(17)9-11-26(35)22(31)15-33-24-7-3-5-19-6-4-8-25(30(19)24)34-16-23-27(36)12-10-21-18(2)14-29(38)40-32(21)23;/h3-16,35-36H,1-2H3;/q;+2/p-2/b33-15-,34-16+;.
What are the key properties of 4-methyl-8-[[8-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-oxochromen-7-olate;nickel(2+)?
4-methyl-8-[[8-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-oxochromen-7-olate;nickel(2+) has a molecular weight of 587.21 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-8-[[8-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-oxochromen-7-olate;nickel(2+) is sourced from PubChem (CID 86573801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).