2-N,3-N-bis(2,6-diphenylphenyl)-1,4-dithiane-2,3-diimine;4-hydroxypent-3-en-2-one;methane;nickel

C46H42N2NiO2S2 — CID 158167020

IUPAC2-N,3-N-bis(2,6-diphenylphenyl)-1,4-dithiane-2,3-diimine;4-hydroxypent-3-en-2-one;methane;nickel
SMILESC.CC(=O)C=C(C)O.[Ni].c1ccc(-c2cccc(-c3ccccc3)c2/N=C2\SCCS\C2=N/c2c(-c3ccccc3)cccc2-c2ccccc2)cc1
InChIInChI=1S/C40H30N2S2.C5H8O2.CH4.Ni/c1-5-15-29(16-6-1)33-23-13-24-34(30-17-7-2-8-18-30)37(33)41-39-40(44-28-27-43-39)42-38-35(31-19-9-3-10-20-31)25-14-26-36(38)32-21-11-4-12-22-32;1-4(6)3-5(2)7;;/h1-26H,27-28H2;3,6H,1-2H3;1H4;/b41-39-,42-40-;;;
InChIKeyMBPORPFEVXUGIX-CZUNVDEZSA-N
MW777.68 g/mol
LogP13.27
Rot. Bonds7

About 2-N,3-N-bis(2,6-diphenylphenyl)-1,4-dithiane-2,3-diimine;4-hydroxypent-3-en-2-one;methane;nickel

2-N,3-N-bis(2,6-diphenylphenyl)-1,4-dithiane-2,3-diimine;4-hydroxypent-3-en-2-one;methane;nickel (PubChem CID 158167020) has the molecular formula C46H42N2NiO2S2 and a molecular weight of 777.68 g/mol. Its IUPAC name is 2-N,3-N-bis(2,6-diphenylphenyl)-1,4-dithiane-2,3-diimine;4-hydroxypent-3-en-2-one;methane;nickel.

Molecular Properties

Compound Name2-N,3-N-bis(2,6-diphenylphenyl)-1,4-dithiane-2,3-diimine;4-hydroxypent-3-en-2-one;methane;nickel
PubChem CID158167020
Molecular FormulaC46H42N2NiO2S2
Molecular Weight777.68 g/mol
Exact Mass776.20
IUPAC Name2-N,3-N-bis(2,6-diphenylphenyl)-1,4-dithiane-2,3-diimine;4-hydroxypent-3-en-2-one;methane;nickel
SMILESC.CC(=O)C=C(C)O.[Ni].c1ccc(-c2cccc(-c3ccccc3)c2/N=C2\SCCS\C2=N/c2c(-c3ccccc3)cccc2-c2ccccc2)cc1
InChIInChI=1S/C40H30N2S2.C5H8O2.CH4.Ni/c1-5-15-29(16-6-1)33-23-13-24-34(30-17-7-2-8-18-30)37(33)41-39-40(44-28-27-43-39)42-38-35(31-19-9-3-10-20-31)25-14-26-36(38)32-21-11-4-12-22-32;1-4(6)3-5(2)7;;/h1-26H,27-28H2;3,6H,1-2H3;1H4;/b41-39-,42-40-;;;
InChIKeyMBPORPFEVXUGIX-CZUNVDEZSA-N
XLogP13.27
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.68
LogP ≤ 513.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-N,3-N-bis(2-phenylphenyl)-1,4-dithiane-2,3-diimine
CID 140654331
bis((Z)-4-hydroxypent-3-en-2-one);nickel
CID 5359853
(Z)-3-oxo-1-(2-phenylphenyl)but-1-en-1-olate
CID 134115873
pentakis((Z)-4-hydroxypent-3-en-2-one);(E)-4-hydroxypent-3-en-2-one;iron
CID 176885193
2-(2-acetyl-6-phenylphenyl)-1,1-dimethylguanidine
CID 139674783
hafnium;tetrakis((Z)-4-hydroxypent-3-en-2-one)
CID 11330624
tris((Z)-4-hydroxypent-3-en-2-one);ruthenium
CID 5364023
tris(4-hydroxypent-3-en-2-one);thulium
CID 175647568
hafnium;tetrakis((E)-4-hydroxypent-3-en-2-one)
CID 53393529
cobalt;tris((E)-4-hydroxypent-3-en-2-one)
CID 11100361
tris((Z)-4-hydroxypent-3-en-2-one);manganese(3+)
CID 6477710
4-hydroxypent-3-en-2-one;titanium
CID 162678859

Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis(2,6-diphenylphenyl)-1,4-dithiane-2,3-diimine;4-hydroxypent-3-en-2-one;methane;nickel?
The IUPAC name of 2-N,3-N-bis(2,6-diphenylphenyl)-1,4-dithiane-2,3-diimine;4-hydroxypent-3-en-2-one;methane;nickel (CID 158167020) is 2-N,3-N-bis(2,6-diphenylphenyl)-1,4-dithiane-2,3-diimine;4-hydroxypent-3-en-2-one;methane;nickel.
What is the SMILES notation for 2-N,3-N-bis(2,6-diphenylphenyl)-1,4-dithiane-2,3-diimine;4-hydroxypent-3-en-2-one;methane;nickel?
The canonical SMILES for 2-N,3-N-bis(2,6-diphenylphenyl)-1,4-dithiane-2,3-diimine;4-hydroxypent-3-en-2-one;methane;nickel is C.CC(=O)C=C(C)O.[Ni].c1ccc(-c2cccc(-c3ccccc3)c2/N=C2\SCCS\C2=N/c2c(-c3ccccc3)cccc2-c2ccccc2)cc1.
What is the InChIKey of 2-N,3-N-bis(2,6-diphenylphenyl)-1,4-dithiane-2,3-diimine;4-hydroxypent-3-en-2-one;methane;nickel?
The InChIKey is MBPORPFEVXUGIX-CZUNVDEZSA-N. The full InChI is InChI=1S/C40H30N2S2.C5H8O2.CH4.Ni/c1-5-15-29(16-6-1)33-23-13-24-34(30-17-7-2-8-18-30)37(33)41-39-40(44-28-27-43-39)42-38-35(31-19-9-3-10-20-31)25-14-26-36(38)32-21-11-4-12-22-32;1-4(6)3-5(2)7;;/h1-26H,27-28H2;3,6H,1-2H3;1H4;/b41-39-,42-40-;;;.
What are the key properties of 2-N,3-N-bis(2,6-diphenylphenyl)-1,4-dithiane-2,3-diimine;4-hydroxypent-3-en-2-one;methane;nickel?
2-N,3-N-bis(2,6-diphenylphenyl)-1,4-dithiane-2,3-diimine;4-hydroxypent-3-en-2-one;methane;nickel has a molecular weight of 777.68 g/mol, XLogP of 13.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis(2,6-diphenylphenyl)-1,4-dithiane-2,3-diimine;4-hydroxypent-3-en-2-one;methane;nickel is sourced from PubChem (CID 158167020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).