2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;bis(1,1,1,5,5,5-hexafluoropent-2-ene-2,4-diol);nickel

C38H48F12N2NiO4 — CID 162287687

IUPAC2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;bis(1,1,1,5,5,5-hexafluoropent-2-ene-2,4-diol);nickel
SMILESCC(=N\c1c(C(C)C)cccc1C(C)C)/C(C)=N/c1c(C(C)C)cccc1C(C)C.OC(=CC(O)C(F)(F)F)C(F)(F)F.OC(=CC(O)C(F)(F)F)C(F)(F)F.[Ni]
InChIInChI=1S/C28H40N2.2C5H4F6O2.Ni/c1-17(2)23-13-11-14-24(18(3)4)27(23)29-21(9)22(10)30-28-25(19(5)6)15-12-16-26(28)20(7)8;2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h11-20H,1-10H3;2*1-2,12-13H;/b29-21+,30-22+;;;
InChIKeyRHLIVDYMCLGHRE-GGVBBUNRSA-N
MW883.48 g/mol
LogP12.89
Rot. Bonds9

About 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;bis(1,1,1,5,5,5-hexafluoropent-2-ene-2,4-diol);nickel

2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;bis(1,1,1,5,5,5-hexafluoropent-2-ene-2,4-diol);nickel (PubChem CID 162287687) has the molecular formula C38H48F12N2NiO4 and a molecular weight of 883.48 g/mol. Its IUPAC name is 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;bis(1,1,1,5,5,5-hexafluoropent-2-ene-2,4-diol);nickel.

Molecular Properties

Compound Name2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;bis(1,1,1,5,5,5-hexafluoropent-2-ene-2,4-diol);nickel
PubChem CID162287687
Molecular FormulaC38H48F12N2NiO4
Molecular Weight883.48 g/mol
Exact Mass882.28
IUPAC Name2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;bis(1,1,1,5,5,5-hexafluoropent-2-ene-2,4-diol);nickel
SMILESCC(=N\c1c(C(C)C)cccc1C(C)C)/C(C)=N/c1c(C(C)C)cccc1C(C)C.OC(=CC(O)C(F)(F)F)C(F)(F)F.OC(=CC(O)C(F)(F)F)C(F)(F)F.[Ni]
InChIInChI=1S/C28H40N2.2C5H4F6O2.Ni/c1-17(2)23-13-11-14-24(18(3)4)27(23)29-21(9)22(10)30-28-25(19(5)6)15-12-16-26(28)20(7)8;2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h11-20H,1-10H3;2*1-2,12-13H;/b29-21+,30-22+;;;
InChIKeyRHLIVDYMCLGHRE-GGVBBUNRSA-N
XLogP12.89
TPSA105.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.48
LogP ≤ 512.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;bis(1,1,1,5,5,5-hexafluoropent-2-ene-2,4-diol);nickel?
The IUPAC name of 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;bis(1,1,1,5,5,5-hexafluoropent-2-ene-2,4-diol);nickel (CID 162287687) is 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;bis(1,1,1,5,5,5-hexafluoropent-2-ene-2,4-diol);nickel.
What is the SMILES notation for 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;bis(1,1,1,5,5,5-hexafluoropent-2-ene-2,4-diol);nickel?
The canonical SMILES for 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;bis(1,1,1,5,5,5-hexafluoropent-2-ene-2,4-diol);nickel is CC(=N\c1c(C(C)C)cccc1C(C)C)/C(C)=N/c1c(C(C)C)cccc1C(C)C.OC(=CC(O)C(F)(F)F)C(F)(F)F.OC(=CC(O)C(F)(F)F)C(F)(F)F.[Ni].
What is the InChIKey of 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;bis(1,1,1,5,5,5-hexafluoropent-2-ene-2,4-diol);nickel?
The InChIKey is RHLIVDYMCLGHRE-GGVBBUNRSA-N. The full InChI is InChI=1S/C28H40N2.2C5H4F6O2.Ni/c1-17(2)23-13-11-14-24(18(3)4)27(23)29-21(9)22(10)30-28-25(19(5)6)15-12-16-26(28)20(7)8;2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h11-20H,1-10H3;2*1-2,12-13H;/b29-21+,30-22+;;;.
What are the key properties of 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;bis(1,1,1,5,5,5-hexafluoropent-2-ene-2,4-diol);nickel?
2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;bis(1,1,1,5,5,5-hexafluoropent-2-ene-2,4-diol);nickel has a molecular weight of 883.48 g/mol, XLogP of 12.89, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;bis(1,1,1,5,5,5-hexafluoropent-2-ene-2,4-diol);nickel is sourced from PubChem (CID 162287687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).