1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine;1,4,6,7,8,9-hexabromodibenzo-p-dioxin-2,3-diolate;nickel(2+)

C48H40Br6N2NiO4 — CID 87878787

IUPAC1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine;1,4,6,7,8,9-hexabromodibenzo-p-dioxin-2,3-diolate;nickel(2+)
SMILESCC(C)c1cccc(C(C)C)c1/N=C1C(=N/c2c(C(C)C)cccc2C(C)C)/c2cccc3cccc/1c23.[Ni+2].[O-]c1c([O-])c(Br)c2c(c1Br)Oc1c(Br)c(Br)c(Br)c(Br)c1O2
InChIInChI=1S/C36H40N2.C12H2Br6O4.Ni/c1-21(2)26-15-11-16-27(22(3)4)33(26)37-35-30-19-9-13-25-14-10-20-31(32(25)30)36(35)38-34-28(23(5)6)17-12-18-29(34)24(7)8;13-1-2(14)4(16)10-9(3(1)15)21-11-5(17)7(19)8(20)6(18)12(11)22-10;/h9-24H,1-8H3;19-20H;/q;;+2/p-2/b37-35+,38-36+;;
InChIKeyNRMBOGDYXUXBSP-HKXUKFGYSA-L
MW1246.97 g/mol
LogP16.89
Rot. Bonds6

About 1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine;1,4,6,7,8,9-hexabromodibenzo-p-dioxin-2,3-diolate;nickel(2+)

1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine;1,4,6,7,8,9-hexabromodibenzo-p-dioxin-2,3-diolate;nickel(2+) (PubChem CID 87878787) has the molecular formula C48H40Br6N2NiO4 and a molecular weight of 1246.97 g/mol. Its IUPAC name is 1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine;1,4,6,7,8,9-hexabromodibenzo-p-dioxin-2,3-diolate;nickel(2+).

Molecular Properties

Compound Name1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine;1,4,6,7,8,9-hexabromodibenzo-p-dioxin-2,3-diolate;nickel(2+)
PubChem CID87878787
Molecular FormulaC48H40Br6N2NiO4
Molecular Weight1246.97 g/mol
Exact Mass1239.74
IUPAC Name1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine;1,4,6,7,8,9-hexabromodibenzo-p-dioxin-2,3-diolate;nickel(2+)
SMILESCC(C)c1cccc(C(C)C)c1/N=C1C(=N/c2c(C(C)C)cccc2C(C)C)/c2cccc3cccc/1c23.[Ni+2].[O-]c1c([O-])c(Br)c2c(c1Br)Oc1c(Br)c(Br)c(Br)c(Br)c1O2
InChIInChI=1S/C36H40N2.C12H2Br6O4.Ni/c1-21(2)26-15-11-16-27(22(3)4)33(26)37-35-30-19-9-13-25-14-10-20-31(32(25)30)36(35)38-34-28(23(5)6)17-12-18-29(34)24(7)8;13-1-2(14)4(16)10-9(3(1)15)21-11-5(17)7(19)8(20)6(18)12(11)22-10;/h9-24H,1-8H3;19-20H;/q;;+2/p-2/b37-35+,38-36+;;
InChIKeyNRMBOGDYXUXBSP-HKXUKFGYSA-L
XLogP16.89
TPSA89.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001246.97
LogP ≤ 516.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine;1,4,6,7,8,9-hexabromodibenzo-p-dioxin-2,3-diolate;nickel(2+)?
The IUPAC name of 1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine;1,4,6,7,8,9-hexabromodibenzo-p-dioxin-2,3-diolate;nickel(2+) (CID 87878787) is 1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine;1,4,6,7,8,9-hexabromodibenzo-p-dioxin-2,3-diolate;nickel(2+).
What is the SMILES notation for 1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine;1,4,6,7,8,9-hexabromodibenzo-p-dioxin-2,3-diolate;nickel(2+)?
The canonical SMILES for 1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine;1,4,6,7,8,9-hexabromodibenzo-p-dioxin-2,3-diolate;nickel(2+) is CC(C)c1cccc(C(C)C)c1/N=C1C(=N/c2c(C(C)C)cccc2C(C)C)/c2cccc3cccc/1c23.[Ni+2].[O-]c1c([O-])c(Br)c2c(c1Br)Oc1c(Br)c(Br)c(Br)c(Br)c1O2.
What is the InChIKey of 1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine;1,4,6,7,8,9-hexabromodibenzo-p-dioxin-2,3-diolate;nickel(2+)?
The InChIKey is NRMBOGDYXUXBSP-HKXUKFGYSA-L. The full InChI is InChI=1S/C36H40N2.C12H2Br6O4.Ni/c1-21(2)26-15-11-16-27(22(3)4)33(26)37-35-30-19-9-13-25-14-10-20-31(32(25)30)36(35)38-34-28(23(5)6)17-12-18-29(34)24(7)8;13-1-2(14)4(16)10-9(3(1)15)21-11-5(17)7(19)8(20)6(18)12(11)22-10;/h9-24H,1-8H3;19-20H;/q;;+2/p-2/b37-35+,38-36+;;.
What are the key properties of 1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine;1,4,6,7,8,9-hexabromodibenzo-p-dioxin-2,3-diolate;nickel(2+)?
1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine;1,4,6,7,8,9-hexabromodibenzo-p-dioxin-2,3-diolate;nickel(2+) has a molecular weight of 1246.97 g/mol, XLogP of 16.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine;1,4,6,7,8,9-hexabromodibenzo-p-dioxin-2,3-diolate;nickel(2+) is sourced from PubChem (CID 87878787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).