tetrakis(acetonitrile);bis(3-[6-[6-(5-tert-butyl-2-oxidophenyl)-2-pyridinyl]-2-pyridinyl]-1-[3-[6-[6-(5-tert-butyl-2-oxidophenyl)-2-pyridinyl]-2-pyridinyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate);methanol;tetrakis(nickel(2+))

C136H136N12Ni4O16 — CID 139156848

IUPACtetrakis(acetonitrile);bis(3-[6-[6-(5-tert-butyl-2-oxidophenyl)-2-pyridinyl]-2-pyridinyl]-1-[3-[6-[6-(5-tert-butyl-2-oxidophenyl)-2-pyridinyl]-2-pyridinyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate);methanol;tetrakis(nickel(2+))
SMILESCC#N.CC#N.CC#N.CC#N.CC(C)(C)c1ccc([O-])c(-c2cccc(-c3cccc(-c4cc5ccccc5c(-c5c([O-])c(-c6cccc(-c7cccc(-c8cc(C(C)(C)C)ccc8[O-])n7)n6)cc6ccccc56)c4[O-])n3)n2)c1.CC(C)(C)c1ccc([O-])c(-c2cccc(-c3cccc(-c4cc5ccccc5c(-c5c([O-])c(-c6cccc(-c7cccc(-c8cc(C(C)(C)C)ccc8[O-])n7)n6)cc6ccccc56)c4[O-])n3)n2)c1.CO.CO.CO.CO.CO.CO.CO.CO.[Ni+2].[Ni+2].[Ni+2].[Ni+2]
InChIInChI=1S/2C60H50N4O4.4C2H3N.8CH4O.4Ni/c2*1-59(2,3)37-27-29-53(65)41(33-37)45-19-11-23-49(61-45)51-25-13-21-47(63-51)43-31-35-15-7-9-17-39(35)55(57(43)67)56-40-18-10-8-16-36(40)32-44(58(56)68)48-22-14-26-52(64-48)50-24-12-20-46(62-50)42-34-38(60(4,5)6)28-30-54(42)66;4*1-2-3;8*1-2;;;;/h2*7-34,65-68H,1-6H3;4*1H3;8*2H,1H3;;;;/q;;;;;;;;;;;;;;4*+2/p-8
InChIKeyQNNULUXGVJULLB-UHFFFAOYSA-F
MW2429.42 g/mol
LogP23.24
Rot. Bonds14

About tetrakis(acetonitrile);bis(3-[6-[6-(5-tert-butyl-2-oxidophenyl)-2-pyridinyl]-2-pyridinyl]-1-[3-[6-[6-(5-tert-butyl-2-oxidophenyl)-2-pyridinyl]-2-pyridinyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate);methanol;tetrakis(nickel(2+))

tetrakis(acetonitrile);bis(3-[6-[6-(5-tert-butyl-2-oxidophenyl)-2-pyridinyl]-2-pyridinyl]-1-[3-[6-[6-(5-tert-butyl-2-oxidophenyl)-2-pyridinyl]-2-pyridinyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate);methanol;tetrakis(nickel(2+)) (PubChem CID 139156848) has the molecular formula C136H136N12Ni4O16 and a molecular weight of 2429.42 g/mol. Its IUPAC name is tetrakis(acetonitrile);bis(3-[6-[6-(5-tert-butyl-2-oxidophenyl)-2-pyridinyl]-2-pyridinyl]-1-[3-[6-[6-(5-tert-butyl-2-oxidophenyl)-2-pyridinyl]-2-pyridinyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate);methanol;tetrakis(nickel(2+)).

Molecular Properties

Compound Nametetrakis(acetonitrile);bis(3-[6-[6-(5-tert-butyl-2-oxidophenyl)-2-pyridinyl]-2-pyridinyl]-1-[3-[6-[6-(5-tert-butyl-2-oxidophenyl)-2-pyridinyl]-2-pyridinyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate);methanol;tetrakis(nickel(2+))
PubChem CID139156848
Molecular FormulaC136H136N12Ni4O16
Molecular Weight2429.42 g/mol
Exact Mass2424.76
IUPAC Nametetrakis(acetonitrile);bis(3-[6-[6-(5-tert-butyl-2-oxidophenyl)-2-pyridinyl]-2-pyridinyl]-1-[3-[6-[6-(5-tert-butyl-2-oxidophenyl)-2-pyridinyl]-2-pyridinyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate);methanol;tetrakis(nickel(2+))
SMILESCC#N.CC#N.CC#N.CC#N.CC(C)(C)c1ccc([O-])c(-c2cccc(-c3cccc(-c4cc5ccccc5c(-c5c([O-])c(-c6cccc(-c7cccc(-c8cc(C(C)(C)C)ccc8[O-])n7)n6)cc6ccccc56)c4[O-])n3)n2)c1.CC(C)(C)c1ccc([O-])c(-c2cccc(-c3cccc(-c4cc5ccccc5c(-c5c([O-])c(-c6cccc(-c7cccc(-c8cc(C(C)(C)C)ccc8[O-])n7)n6)cc6ccccc56)c4[O-])n3)n2)c1.CO.CO.CO.CO.CO.CO.CO.CO.[Ni+2].[Ni+2].[Ni+2].[Ni+2]
InChIInChI=1S/2C60H50N4O4.4C2H3N.8CH4O.4Ni/c2*1-59(2,3)37-27-29-53(65)41(33-37)45-19-11-23-49(61-45)51-25-13-21-47(63-51)43-31-35-15-7-9-17-39(35)55(57(43)67)56-40-18-10-8-16-36(40)32-44(58(56)68)48-22-14-26-52(64-48)50-24-12-20-46(62-50)42-34-38(60(4,5)6)28-30-54(42)66;4*1-2-3;8*1-2;;;;/h2*7-34,65-68H,1-6H3;4*1H3;8*2H,1H3;;;;/q;;;;;;;;;;;;;;4*+2/p-8
InChIKeyQNNULUXGVJULLB-UHFFFAOYSA-F
XLogP23.24
TPSA544.60 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds14
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002429.42
LogP ≤ 523.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Analyze tetrakis(acetonitrile);bis(3-[6-[6-(5-tert-butyl-2-oxidophenyl)-2-pyridinyl]-2-pyridinyl]-1-[3-[6-[6-(5-tert-butyl-2-oxidophenyl)-2-pyridinyl]-2-pyridinyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate);methanol;tetrakis(nickel(2+)) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrakis(acetonitrile);bis(3-[6-[6-(5-tert-butyl-2-oxidophenyl)-2-pyridinyl]-2-pyridinyl]-1-[3-[6-[6-(5-tert-butyl-2-oxidophenyl)-2-pyridinyl]-2-pyridinyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate);methanol;tetrakis(nickel(2+))?
The IUPAC name of tetrakis(acetonitrile);bis(3-[6-[6-(5-tert-butyl-2-oxidophenyl)-2-pyridinyl]-2-pyridinyl]-1-[3-[6-[6-(5-tert-butyl-2-oxidophenyl)-2-pyridinyl]-2-pyridinyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate);methanol;tetrakis(nickel(2+)) (CID 139156848) is tetrakis(acetonitrile);bis(3-[6-[6-(5-tert-butyl-2-oxidophenyl)-2-pyridinyl]-2-pyridinyl]-1-[3-[6-[6-(5-tert-butyl-2-oxidophenyl)-2-pyridinyl]-2-pyridinyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate);methanol;tetrakis(nickel(2+)).
What is the SMILES notation for tetrakis(acetonitrile);bis(3-[6-[6-(5-tert-butyl-2-oxidophenyl)-2-pyridinyl]-2-pyridinyl]-1-[3-[6-[6-(5-tert-butyl-2-oxidophenyl)-2-pyridinyl]-2-pyridinyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate);methanol;tetrakis(nickel(2+))?
The canonical SMILES for tetrakis(acetonitrile);bis(3-[6-[6-(5-tert-butyl-2-oxidophenyl)-2-pyridinyl]-2-pyridinyl]-1-[3-[6-[6-(5-tert-butyl-2-oxidophenyl)-2-pyridinyl]-2-pyridinyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate);methanol;tetrakis(nickel(2+)) is CC#N.CC#N.CC#N.CC#N.CC(C)(C)c1ccc([O-])c(-c2cccc(-c3cccc(-c4cc5ccccc5c(-c5c([O-])c(-c6cccc(-c7cccc(-c8cc(C(C)(C)C)ccc8[O-])n7)n6)cc6ccccc56)c4[O-])n3)n2)c1.CC(C)(C)c1ccc([O-])c(-c2cccc(-c3cccc(-c4cc5ccccc5c(-c5c([O-])c(-c6cccc(-c7cccc(-c8cc(C(C)(C)C)ccc8[O-])n7)n6)cc6ccccc56)c4[O-])n3)n2)c1.CO.CO.CO.CO.CO.CO.CO.CO.[Ni+2].[Ni+2].[Ni+2].[Ni+2].
What is the InChIKey of tetrakis(acetonitrile);bis(3-[6-[6-(5-tert-butyl-2-oxidophenyl)-2-pyridinyl]-2-pyridinyl]-1-[3-[6-[6-(5-tert-butyl-2-oxidophenyl)-2-pyridinyl]-2-pyridinyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate);methanol;tetrakis(nickel(2+))?
The InChIKey is QNNULUXGVJULLB-UHFFFAOYSA-F. The full InChI is InChI=1S/2C60H50N4O4.4C2H3N.8CH4O.4Ni/c2*1-59(2,3)37-27-29-53(65)41(33-37)45-19-11-23-49(61-45)51-25-13-21-47(63-51)43-31-35-15-7-9-17-39(35)55(57(43)67)56-40-18-10-8-16-36(40)32-44(58(56)68)48-22-14-26-52(64-48)50-24-12-20-46(62-50)42-34-38(60(4,5)6)28-30-54(42)66;4*1-2-3;8*1-2;;;;/h2*7-34,65-68H,1-6H3;4*1H3;8*2H,1H3;;;;/q;;;;;;;;;;;;;;4*+2/p-8.
What are the key properties of tetrakis(acetonitrile);bis(3-[6-[6-(5-tert-butyl-2-oxidophenyl)-2-pyridinyl]-2-pyridinyl]-1-[3-[6-[6-(5-tert-butyl-2-oxidophenyl)-2-pyridinyl]-2-pyridinyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate);methanol;tetrakis(nickel(2+))?
tetrakis(acetonitrile);bis(3-[6-[6-(5-tert-butyl-2-oxidophenyl)-2-pyridinyl]-2-pyridinyl]-1-[3-[6-[6-(5-tert-butyl-2-oxidophenyl)-2-pyridinyl]-2-pyridinyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate);methanol;tetrakis(nickel(2+)) has a molecular weight of 2429.42 g/mol, XLogP of 23.24, 14 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(acetonitrile);bis(3-[6-[6-(5-tert-butyl-2-oxidophenyl)-2-pyridinyl]-2-pyridinyl]-1-[3-[6-[6-(5-tert-butyl-2-oxidophenyl)-2-pyridinyl]-2-pyridinyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate);methanol;tetrakis(nickel(2+)) is sourced from PubChem (CID 139156848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).