bis(2,4-ditert-butyl-6-[[2-(5,7-ditert-butyl-1,3-benzoxazol-2-yl)-2-oxoethylidene]amino]phenolate);nickel(2+)

C62H82N4NiO6 — CID 139136991

IUPACbis(2,4-ditert-butyl-6-[[2-(5,7-ditert-butyl-1,3-benzoxazol-2-yl)-2-oxoethylidene]amino]phenolate);nickel(2+)
SMILESCC(C)(C)c1cc(/N=C/C(=O)c2nc3cc(C(C)(C)C)cc(C(C)(C)C)c3o2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(N=CC(=O)c2nc3cc(C(C)(C)C)cc(C(C)(C)C)c3o2)c([O-])c(C(C)(C)C)c1.[Ni+2]
InChIInChI=1S/2C31H42N2O3.Ni/c2*1-28(2,3)18-13-20(30(7,8)9)25(35)22(15-18)32-17-24(34)27-33-23-16-19(29(4,5)6)14-21(26(23)36-27)31(10,11)12;/h2*13-17,35H,1-12H3;/q;;+2/p-2/b32-17+;;
InChIKeyCVDUDCQKYXEEHY-YZHVHOQKSA-L
MW1038.05 g/mol
LogP15.35
Rot. Bonds6

About bis(2,4-ditert-butyl-6-[[2-(5,7-ditert-butyl-1,3-benzoxazol-2-yl)-2-oxoethylidene]amino]phenolate);nickel(2+)

bis(2,4-ditert-butyl-6-[[2-(5,7-ditert-butyl-1,3-benzoxazol-2-yl)-2-oxoethylidene]amino]phenolate);nickel(2+) (PubChem CID 139136991) has the molecular formula C62H82N4NiO6 and a molecular weight of 1038.05 g/mol. Its IUPAC name is bis(2,4-ditert-butyl-6-[[2-(5,7-ditert-butyl-1,3-benzoxazol-2-yl)-2-oxoethylidene]amino]phenolate);nickel(2+).

Molecular Properties

Compound Namebis(2,4-ditert-butyl-6-[[2-(5,7-ditert-butyl-1,3-benzoxazol-2-yl)-2-oxoethylidene]amino]phenolate);nickel(2+)
PubChem CID139136991
Molecular FormulaC62H82N4NiO6
Molecular Weight1038.05 g/mol
Exact Mass1036.56
IUPAC Namebis(2,4-ditert-butyl-6-[[2-(5,7-ditert-butyl-1,3-benzoxazol-2-yl)-2-oxoethylidene]amino]phenolate);nickel(2+)
SMILESCC(C)(C)c1cc(/N=C/C(=O)c2nc3cc(C(C)(C)C)cc(C(C)(C)C)c3o2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(N=CC(=O)c2nc3cc(C(C)(C)C)cc(C(C)(C)C)c3o2)c([O-])c(C(C)(C)C)c1.[Ni+2]
InChIInChI=1S/2C31H42N2O3.Ni/c2*1-28(2,3)18-13-20(30(7,8)9)25(35)22(15-18)32-17-24(34)27-33-23-16-19(29(4,5)6)14-21(26(23)36-27)31(10,11)12;/h2*13-17,35H,1-12H3;/q;;+2/p-2/b32-17+;;
InChIKeyCVDUDCQKYXEEHY-YZHVHOQKSA-L
XLogP15.35
TPSA157.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001038.05
LogP ≤ 515.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Benzoxazole, 2-(4-(2-(4-(2-benzoxazolyl)phenyl)ethenyl)phenyl)-5-methyl-
CID 5761588
4,4'-Bis(5-methyl-2-benzoxazolyl)stilbene
CID 6436901
(2E)-3-ethyl-2-[(Z)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole
CID 6768103
2-[4-[2-[4-(2-Benzoxazolyl)phenyl]ethenyl]phenyl]-5-methylbenzoxazole
CID 111052
(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]ethynyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-phenyl-ethanone
CID 76314762
2-phenyl-1-[(2S)-2-[5-[2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]ethynyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone
CID 76318351
Benzoxazolium, 3-ethyl-2-(2-((3-ethyl-5-phenyl-2(3H)-benzoxazolylidene)methyl)-1-buten-1-yl)-5-phenyl-, bromide (1:1)
CID 119821
2-(4-(2-((1,1'-Biphenyl)-4-yl)vinyl)phenyl)-5,7-dimethylbenzoxazole
CID 6441624
3-Ethyl-2-[3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole
CID 1626592
1,2-Bis(4-(5-methylbenzo[d]oxazol-2-yl)phenyl)ethene
CID 102253
(E)-1,2-bis(4-(5-(2,4,4-trimethylpentan-2-yl)benzo[d]oxazol-2-yl)phenyl)ethene
CID 107594
2,2'-(Vinylenedi-p-phenylene)bis[5-tert-butylbenzoxazole]
CID 6436902

Frequently Asked Questions

What is the IUPAC name of bis(2,4-ditert-butyl-6-[[2-(5,7-ditert-butyl-1,3-benzoxazol-2-yl)-2-oxoethylidene]amino]phenolate);nickel(2+)?
The IUPAC name of bis(2,4-ditert-butyl-6-[[2-(5,7-ditert-butyl-1,3-benzoxazol-2-yl)-2-oxoethylidene]amino]phenolate);nickel(2+) (CID 139136991) is bis(2,4-ditert-butyl-6-[[2-(5,7-ditert-butyl-1,3-benzoxazol-2-yl)-2-oxoethylidene]amino]phenolate);nickel(2+).
What is the SMILES notation for bis(2,4-ditert-butyl-6-[[2-(5,7-ditert-butyl-1,3-benzoxazol-2-yl)-2-oxoethylidene]amino]phenolate);nickel(2+)?
The canonical SMILES for bis(2,4-ditert-butyl-6-[[2-(5,7-ditert-butyl-1,3-benzoxazol-2-yl)-2-oxoethylidene]amino]phenolate);nickel(2+) is CC(C)(C)c1cc(/N=C/C(=O)c2nc3cc(C(C)(C)C)cc(C(C)(C)C)c3o2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(N=CC(=O)c2nc3cc(C(C)(C)C)cc(C(C)(C)C)c3o2)c([O-])c(C(C)(C)C)c1.[Ni+2].
What is the InChIKey of bis(2,4-ditert-butyl-6-[[2-(5,7-ditert-butyl-1,3-benzoxazol-2-yl)-2-oxoethylidene]amino]phenolate);nickel(2+)?
The InChIKey is CVDUDCQKYXEEHY-YZHVHOQKSA-L. The full InChI is InChI=1S/2C31H42N2O3.Ni/c2*1-28(2,3)18-13-20(30(7,8)9)25(35)22(15-18)32-17-24(34)27-33-23-16-19(29(4,5)6)14-21(26(23)36-27)31(10,11)12;/h2*13-17,35H,1-12H3;/q;;+2/p-2/b32-17+;;.
What are the key properties of bis(2,4-ditert-butyl-6-[[2-(5,7-ditert-butyl-1,3-benzoxazol-2-yl)-2-oxoethylidene]amino]phenolate);nickel(2+)?
bis(2,4-ditert-butyl-6-[[2-(5,7-ditert-butyl-1,3-benzoxazol-2-yl)-2-oxoethylidene]amino]phenolate);nickel(2+) has a molecular weight of 1038.05 g/mol, XLogP of 15.35, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-ditert-butyl-6-[[2-(5,7-ditert-butyl-1,3-benzoxazol-2-yl)-2-oxoethylidene]amino]phenolate);nickel(2+) is sourced from PubChem (CID 139136991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).