(4R)-2-[[(4R)-5,5-bis(4-methoxyphenyl)-4-phenyl-4H-1,3-oxazol-2-yl]methyl]-5,5-bis(4-methoxyphenyl)-4-phenyl-4H-1,3-oxazole;nickel(2+);dichloride

C47H42Cl2N2NiO6 — CID 158379932

IUPAC(4R)-2-[[(4R)-5,5-bis(4-methoxyphenyl)-4-phenyl-4H-1,3-oxazol-2-yl]methyl]-5,5-bis(4-methoxyphenyl)-4-phenyl-4H-1,3-oxazole;nickel(2+);dichloride
SMILESCOc1ccc(C2(c3ccc(OC)cc3)OC(CC3=N[C@H](c4ccccc4)C(c4ccc(OC)cc4)(c4ccc(OC)cc4)O3)=N[C@@H]2c2ccccc2)cc1.[Cl-].[Cl-].[Ni+2]
InChIInChI=1S/C47H42N2O6.2ClH.Ni/c1-50-38-23-15-34(16-24-38)46(35-17-25-39(51-2)26-18-35)44(32-11-7-5-8-12-32)48-42(54-46)31-43-49-45(33-13-9-6-10-14-33)47(55-43,36-19-27-40(52-3)28-20-36)37-21-29-41(53-4)30-22-37;;;/h5-30,44-45H,31H2,1-4H3;2*1H;/q;;;+2/p-2/t44-,45-;;;/m1.../s1
InChIKeyGVQWRKXINQAKCU-DYWCHIAUSA-L
MW860.46 g/mol
LogP3.64
Rot. Bonds12

About (4R)-2-[[(4R)-5,5-bis(4-methoxyphenyl)-4-phenyl-4H-1,3-oxazol-2-yl]methyl]-5,5-bis(4-methoxyphenyl)-4-phenyl-4H-1,3-oxazole;nickel(2+);dichloride

(4R)-2-[[(4R)-5,5-bis(4-methoxyphenyl)-4-phenyl-4H-1,3-oxazol-2-yl]methyl]-5,5-bis(4-methoxyphenyl)-4-phenyl-4H-1,3-oxazole;nickel(2+);dichloride (PubChem CID 158379932) has the molecular formula C47H42Cl2N2NiO6 and a molecular weight of 860.46 g/mol. Its IUPAC name is (4R)-2-[[(4R)-5,5-bis(4-methoxyphenyl)-4-phenyl-4H-1,3-oxazol-2-yl]methyl]-5,5-bis(4-methoxyphenyl)-4-phenyl-4H-1,3-oxazole;nickel(2+);dichloride.

Molecular Properties

Compound Name(4R)-2-[[(4R)-5,5-bis(4-methoxyphenyl)-4-phenyl-4H-1,3-oxazol-2-yl]methyl]-5,5-bis(4-methoxyphenyl)-4-phenyl-4H-1,3-oxazole;nickel(2+);dichloride
PubChem CID158379932
Molecular FormulaC47H42Cl2N2NiO6
Molecular Weight860.46 g/mol
Exact Mass858.18
IUPAC Name(4R)-2-[[(4R)-5,5-bis(4-methoxyphenyl)-4-phenyl-4H-1,3-oxazol-2-yl]methyl]-5,5-bis(4-methoxyphenyl)-4-phenyl-4H-1,3-oxazole;nickel(2+);dichloride
SMILESCOc1ccc(C2(c3ccc(OC)cc3)OC(CC3=N[C@H](c4ccccc4)C(c4ccc(OC)cc4)(c4ccc(OC)cc4)O3)=N[C@@H]2c2ccccc2)cc1.[Cl-].[Cl-].[Ni+2]
InChIInChI=1S/C47H42N2O6.2ClH.Ni/c1-50-38-23-15-34(16-24-38)46(35-17-25-39(51-2)26-18-35)44(32-11-7-5-8-12-32)48-42(54-46)31-43-49-45(33-13-9-6-10-14-33)47(55-43,36-19-27-40(52-3)28-20-36)37-21-29-41(53-4)30-22-37;;;/h5-30,44-45H,31H2,1-4H3;2*1H;/q;;;+2/p-2/t44-,45-;;;/m1.../s1
InChIKeyGVQWRKXINQAKCU-DYWCHIAUSA-L
XLogP3.64
TPSA80.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500860.46
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4R)-2-[[(4R)-5,5-bis(4-methoxyphenyl)-4-phenyl-4H-1,3-oxazol-2-yl]methyl]-5,5-bis(4-methoxyphenyl)-4-phenyl-4H-1,3-oxazole;nickel(2+);dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-[[(4R)-5,5-bis(4-methoxyphenyl)-4-phenyl-4H-1,3-oxazol-2-yl]methyl]-5,5-bis(4-methoxyphenyl)-4-phenyl-4H-1,3-oxazole;nickel(2+);dichloride?
The IUPAC name of (4R)-2-[[(4R)-5,5-bis(4-methoxyphenyl)-4-phenyl-4H-1,3-oxazol-2-yl]methyl]-5,5-bis(4-methoxyphenyl)-4-phenyl-4H-1,3-oxazole;nickel(2+);dichloride (CID 158379932) is (4R)-2-[[(4R)-5,5-bis(4-methoxyphenyl)-4-phenyl-4H-1,3-oxazol-2-yl]methyl]-5,5-bis(4-methoxyphenyl)-4-phenyl-4H-1,3-oxazole;nickel(2+);dichloride.
What is the SMILES notation for (4R)-2-[[(4R)-5,5-bis(4-methoxyphenyl)-4-phenyl-4H-1,3-oxazol-2-yl]methyl]-5,5-bis(4-methoxyphenyl)-4-phenyl-4H-1,3-oxazole;nickel(2+);dichloride?
The canonical SMILES for (4R)-2-[[(4R)-5,5-bis(4-methoxyphenyl)-4-phenyl-4H-1,3-oxazol-2-yl]methyl]-5,5-bis(4-methoxyphenyl)-4-phenyl-4H-1,3-oxazole;nickel(2+);dichloride is COc1ccc(C2(c3ccc(OC)cc3)OC(CC3=N[C@H](c4ccccc4)C(c4ccc(OC)cc4)(c4ccc(OC)cc4)O3)=N[C@@H]2c2ccccc2)cc1.[Cl-].[Cl-].[Ni+2].
What is the InChIKey of (4R)-2-[[(4R)-5,5-bis(4-methoxyphenyl)-4-phenyl-4H-1,3-oxazol-2-yl]methyl]-5,5-bis(4-methoxyphenyl)-4-phenyl-4H-1,3-oxazole;nickel(2+);dichloride?
The InChIKey is GVQWRKXINQAKCU-DYWCHIAUSA-L. The full InChI is InChI=1S/C47H42N2O6.2ClH.Ni/c1-50-38-23-15-34(16-24-38)46(35-17-25-39(51-2)26-18-35)44(32-11-7-5-8-12-32)48-42(54-46)31-43-49-45(33-13-9-6-10-14-33)47(55-43,36-19-27-40(52-3)28-20-36)37-21-29-41(53-4)30-22-37;;;/h5-30,44-45H,31H2,1-4H3;2*1H;/q;;;+2/p-2/t44-,45-;;;/m1.../s1.
What are the key properties of (4R)-2-[[(4R)-5,5-bis(4-methoxyphenyl)-4-phenyl-4H-1,3-oxazol-2-yl]methyl]-5,5-bis(4-methoxyphenyl)-4-phenyl-4H-1,3-oxazole;nickel(2+);dichloride?
(4R)-2-[[(4R)-5,5-bis(4-methoxyphenyl)-4-phenyl-4H-1,3-oxazol-2-yl]methyl]-5,5-bis(4-methoxyphenyl)-4-phenyl-4H-1,3-oxazole;nickel(2+);dichloride has a molecular weight of 860.46 g/mol, XLogP of 3.64, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[[(4R)-5,5-bis(4-methoxyphenyl)-4-phenyl-4H-1,3-oxazol-2-yl]methyl]-5,5-bis(4-methoxyphenyl)-4-phenyl-4H-1,3-oxazole;nickel(2+);dichloride is sourced from PubChem (CID 158379932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).