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+)

C34H24N2NiO6 — CID 86573821

IUPAC4-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+)
SMILESC/C(=N/c1cccc2cccc(/N=C(\C)c3c([O-])ccc4c(C)cc(=O)oc34)c12)c1c([O-])ccc2c(C)cc(=O)oc12.[Ni+2]
InChIInChI=1S/C34H26N2O6.Ni/c1-17-15-28(39)41-33-22(17)11-13-26(37)30(33)19(3)35-24-9-5-7-21-8-6-10-25(32(21)24)36-20(4)31-27(38)14-12-23-18(2)16-29(40)42-34(23)31;/h5-16,37-38H,1-4H3;/q;+2/p-2/b35-19-,36-20+;
InChIKeyFCAHKYGJTADICU-HFKCXBGZSA-L
MW615.27 g/mol
LogP6.10
Rot. Bonds4

About 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+)

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+) (PubChem CID 86573821) has the molecular formula C34H24N2NiO6 and a molecular weight of 615.27 g/mol. Its IUPAC name is 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+).

Molecular Properties

Compound Name4-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+)
PubChem CID86573821
Molecular FormulaC34H24N2NiO6
Molecular Weight615.27 g/mol
Exact Mass614.10
IUPAC Name4-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+)
SMILESC/C(=N/c1cccc2cccc(/N=C(\C)c3c([O-])ccc4c(C)cc(=O)oc34)c12)c1c([O-])ccc2c(C)cc(=O)oc12.[Ni+2]
InChIInChI=1S/C34H26N2O6.Ni/c1-17-15-28(39)41-33-22(17)11-13-26(37)30(33)19(3)35-24-9-5-7-21-8-6-10-25(32(21)24)36-20(4)31-27(38)14-12-23-18(2)16-29(40)42-34(23)31;/h5-16,37-38H,1-4H3;/q;+2/p-2/b35-19-,36-20+;
InChIKeyFCAHKYGJTADICU-HFKCXBGZSA-L
XLogP6.10
TPSA131.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.27
LogP ≤ 56.10
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'}

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Related Compounds

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
copper;[4-methyl-8-[C-methyl-N-(2-sulfaniumylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;hydroxide
CID 50910554
zinc;[4-methyl-8-[C-methyl-N-(2-oxoniocarbonylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;trihydroxide
CID 50911873
2-[1-(7-hydroxy-4-methyl-2-oxochromen-8-yl)ethylideneamino]benzoic acid;zinc
CID 135484814
copper;[4-methyl-8-[C-methyl-N-(2-sulfaniumylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;hydrate
CID 50897381
4,10-dimethylpyrano[2,3-f]chromene-2,8-dione
CID 1234115
7-hydroxy-4-methyl-8-(3-methylbenzoyl)chromen-2-one
CID 45104722
7-acetyloxy-4-methyl-2-oxochromene-8-carboxylic acid
CID 16638200
8-iodo-4-methylchromen-2-one
CID 130067017
2-(7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoacetic acid
CID 175599461
(8-acetyl-4-methyl-2-oxochromen-7-yl)oxy thiohypofluorite
CID 155149543
4-hydroxy-3-[C-methyl-N-(2-methylphenyl)carbonimidoyl]chromen-2-one
CID 137225288

Frequently Asked Questions

What is the IUPAC name of 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+)?
The IUPAC name of 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) is 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+).
What is the SMILES notation for 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+)?
The canonical SMILES for 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+) is C/C(=N/c1cccc2cccc(/N=C(\C)c3c([O-])ccc4c(C)cc(=O)oc34)c12)c1c([O-])ccc2c(C)cc(=O)oc12.[Ni+2].
What is the InChIKey of 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+)?
The InChIKey is FCAHKYGJTADICU-HFKCXBGZSA-L. The full InChI is InChI=1S/C34H26N2O6.Ni/c1-17-15-28(39)41-33-22(17)11-13-26(37)30(33)19(3)35-24-9-5-7-21-8-6-10-25(32(21)24)36-20(4)31-27(38)14-12-23-18(2)16-29(40)42-34(23)31;/h5-16,37-38H,1-4H3;/q;+2/p-2/b35-19-,36-20+;.
What are the key properties of 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+)?
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+) has a molecular weight of 615.27 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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+) is sourced from PubChem (CID 86573821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).