bis([2,6-di(propan-2-yl)phenyl]-(4-hydroxy-4-phenylbutan-2-yl)azanide);nickel(2+)

C44H60N2NiO2 — CID 5246284

IUPACbis([2,6-di(propan-2-yl)phenyl]-(4-hydroxy-4-phenylbutan-2-yl)azanide);nickel(2+)
SMILESCC(CC(O)c1ccccc1)[N-]c1c(C(C)C)cccc1C(C)C.CC(CC(O)c1ccccc1)[N-]c1c(C(C)C)cccc1C(C)C.[Ni+2]
InChIInChI=1S/2C22H30NO.Ni/c2*1-15(2)19-12-9-13-20(16(3)4)22(19)23-17(5)14-21(24)18-10-7-6-8-11-18;/h2*6-13,15-17,21,24H,14H2,1-5H3;/q2*-1;+2
InChIKeyCCVRRVPHFQUTPH-UHFFFAOYSA-N
MW707.67 g/mol
LogP12.90
Rot. Bonds14

About bis([2,6-di(propan-2-yl)phenyl]-(4-hydroxy-4-phenylbutan-2-yl)azanide);nickel(2+)

bis([2,6-di(propan-2-yl)phenyl]-(4-hydroxy-4-phenylbutan-2-yl)azanide);nickel(2+) (PubChem CID 5246284) has the molecular formula C44H60N2NiO2 and a molecular weight of 707.67 g/mol. Its IUPAC name is bis([2,6-di(propan-2-yl)phenyl]-(4-hydroxy-4-phenylbutan-2-yl)azanide);nickel(2+).

Molecular Properties

Compound Namebis([2,6-di(propan-2-yl)phenyl]-(4-hydroxy-4-phenylbutan-2-yl)azanide);nickel(2+)
PubChem CID5246284
Molecular FormulaC44H60N2NiO2
Molecular Weight707.67 g/mol
Exact Mass706.40
IUPAC Namebis([2,6-di(propan-2-yl)phenyl]-(4-hydroxy-4-phenylbutan-2-yl)azanide);nickel(2+)
SMILESCC(CC(O)c1ccccc1)[N-]c1c(C(C)C)cccc1C(C)C.CC(CC(O)c1ccccc1)[N-]c1c(C(C)C)cccc1C(C)C.[Ni+2]
InChIInChI=1S/2C22H30NO.Ni/c2*1-15(2)19-12-9-13-20(16(3)4)22(19)23-17(5)14-21(24)18-10-7-6-8-11-18;/h2*6-13,15-17,21,24H,14H2,1-5H3;/q2*-1;+2
InChIKeyCCVRRVPHFQUTPH-UHFFFAOYSA-N
XLogP12.90
TPSA68.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.67
LogP ≤ 512.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

bis([2,6-di(propan-2-yl)phenyl]-(4-hydroxypentan-2-yl)azanide);nickel(2+)
CID 5246282
aluminum;carbanide;[2,6-di(propan-2-yl)phenyl]-(4-hydroxypentan-2-yl)azanide
CID 5249761
aluminum;bis([2,6-di(propan-2-yl)phenyl]-(4-hydroxypentan-2-yl)azanide);ethane
CID 5249770
bis(1,3-diphenylpropane-1,3-diol);nickel
CID 5232029
(1R,3S,4R)-3-methyl-1-phenylpentane-1,4-diol
CID 134976119
tetrakis(1,3-diphenylpropane-1,3-diol);titanium;dihydrate
CID 168793676
(1S,2R)-2-deuterio-1-phenylpropan-1-ol
CID 175690859
4-phenylheptane-2,6-diol
CID 173150769
(1R)-3,3-dimethoxy-1-phenylpropan-1-ol
CID 11687059
4,4-dimethyl-1-phenylpentane-1,3-diol
CID 14869149
1-(2,3-dimethylphenyl)-3-phenylbutan-1-ol
CID 63899543
(4R)-1-phenylpentane-1,4-diol
CID 13204353

Frequently Asked Questions

What is the IUPAC name of bis([2,6-di(propan-2-yl)phenyl]-(4-hydroxy-4-phenylbutan-2-yl)azanide);nickel(2+)?
The IUPAC name of bis([2,6-di(propan-2-yl)phenyl]-(4-hydroxy-4-phenylbutan-2-yl)azanide);nickel(2+) (CID 5246284) is bis([2,6-di(propan-2-yl)phenyl]-(4-hydroxy-4-phenylbutan-2-yl)azanide);nickel(2+).
What is the SMILES notation for bis([2,6-di(propan-2-yl)phenyl]-(4-hydroxy-4-phenylbutan-2-yl)azanide);nickel(2+)?
The canonical SMILES for bis([2,6-di(propan-2-yl)phenyl]-(4-hydroxy-4-phenylbutan-2-yl)azanide);nickel(2+) is CC(CC(O)c1ccccc1)[N-]c1c(C(C)C)cccc1C(C)C.CC(CC(O)c1ccccc1)[N-]c1c(C(C)C)cccc1C(C)C.[Ni+2].
What is the InChIKey of bis([2,6-di(propan-2-yl)phenyl]-(4-hydroxy-4-phenylbutan-2-yl)azanide);nickel(2+)?
The InChIKey is CCVRRVPHFQUTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H30NO.Ni/c2*1-15(2)19-12-9-13-20(16(3)4)22(19)23-17(5)14-21(24)18-10-7-6-8-11-18;/h2*6-13,15-17,21,24H,14H2,1-5H3;/q2*-1;+2.
What are the key properties of bis([2,6-di(propan-2-yl)phenyl]-(4-hydroxy-4-phenylbutan-2-yl)azanide);nickel(2+)?
bis([2,6-di(propan-2-yl)phenyl]-(4-hydroxy-4-phenylbutan-2-yl)azanide);nickel(2+) has a molecular weight of 707.67 g/mol, XLogP of 12.90, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis([2,6-di(propan-2-yl)phenyl]-(4-hydroxy-4-phenylbutan-2-yl)azanide);nickel(2+) is sourced from PubChem (CID 5246284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).