2-N-(2,5-ditert-butylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]-1,4-dithiane-2,3-diimine;nickel

C30H42N2NiS2 — CID 87859087

IUPAC2-N-(2,5-ditert-butylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]-1,4-dithiane-2,3-diimine;nickel
SMILESCC(C)c1cccc(C(C)C)c1/N=C1\SCCS\C1=N/c1cc(C(C)(C)C)ccc1C(C)(C)C.[Ni]
InChIInChI=1S/C30H42N2S2.Ni/c1-19(2)22-12-11-13-23(20(3)4)26(22)32-28-27(33-16-17-34-28)31-25-18-21(29(5,6)7)14-15-24(25)30(8,9)10;/h11-15,18-20H,16-17H2,1-10H3;/b31-27-,32-28-;
InChIKeySZXZCPABLPLVAJ-LWCZPEMSSA-N
MW553.51 g/mol
LogP9.77
Rot. Bonds4

About 2-N-(2,5-ditert-butylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]-1,4-dithiane-2,3-diimine;nickel

2-N-(2,5-ditert-butylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]-1,4-dithiane-2,3-diimine;nickel (PubChem CID 87859087) has the molecular formula C30H42N2NiS2 and a molecular weight of 553.51 g/mol. Its IUPAC name is 2-N-(2,5-ditert-butylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]-1,4-dithiane-2,3-diimine;nickel.

Molecular Properties

Compound Name2-N-(2,5-ditert-butylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]-1,4-dithiane-2,3-diimine;nickel
PubChem CID87859087
Molecular FormulaC30H42N2NiS2
Molecular Weight553.51 g/mol
Exact Mass552.21
IUPAC Name2-N-(2,5-ditert-butylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]-1,4-dithiane-2,3-diimine;nickel
SMILESCC(C)c1cccc(C(C)C)c1/N=C1\SCCS\C1=N/c1cc(C(C)(C)C)ccc1C(C)(C)C.[Ni]
InChIInChI=1S/C30H42N2S2.Ni/c1-19(2)22-12-11-13-23(20(3)4)26(22)32-28-27(33-16-17-34-28)31-25-18-21(29(5,6)7)14-15-24(25)30(8,9)10;/h11-15,18-20H,16-17H2,1-10H3;/b31-27-,32-28-;
InChIKeySZXZCPABLPLVAJ-LWCZPEMSSA-N
XLogP9.77
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.51
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2,5-ditert-butylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]-1,4-dithiane-2,3-diimine;nickel?
The IUPAC name of 2-N-(2,5-ditert-butylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]-1,4-dithiane-2,3-diimine;nickel (CID 87859087) is 2-N-(2,5-ditert-butylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]-1,4-dithiane-2,3-diimine;nickel.
What is the SMILES notation for 2-N-(2,5-ditert-butylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]-1,4-dithiane-2,3-diimine;nickel?
The canonical SMILES for 2-N-(2,5-ditert-butylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]-1,4-dithiane-2,3-diimine;nickel is CC(C)c1cccc(C(C)C)c1/N=C1\SCCS\C1=N/c1cc(C(C)(C)C)ccc1C(C)(C)C.[Ni].
What is the InChIKey of 2-N-(2,5-ditert-butylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]-1,4-dithiane-2,3-diimine;nickel?
The InChIKey is SZXZCPABLPLVAJ-LWCZPEMSSA-N. The full InChI is InChI=1S/C30H42N2S2.Ni/c1-19(2)22-12-11-13-23(20(3)4)26(22)32-28-27(33-16-17-34-28)31-25-18-21(29(5,6)7)14-15-24(25)30(8,9)10;/h11-15,18-20H,16-17H2,1-10H3;/b31-27-,32-28-;.
What are the key properties of 2-N-(2,5-ditert-butylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]-1,4-dithiane-2,3-diimine;nickel?
2-N-(2,5-ditert-butylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]-1,4-dithiane-2,3-diimine;nickel has a molecular weight of 553.51 g/mol, XLogP of 9.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,5-ditert-butylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]-1,4-dithiane-2,3-diimine;nickel is sourced from PubChem (CID 87859087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).