1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole;bis(ditert-butyl (E)-but-2-enedioate);nickel

C45H66N2NiO8 — CID 146680024

IUPAC1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole;bis(ditert-butyl (E)-but-2-enedioate);nickel
SMILESCC(C)(C)OC(=O)/C=C/C(=O)OC(C)(C)C.CC(C)(C)OC(=O)/C=C/C(=O)OC(C)(C)C.Cc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)C2)c(C)c1.[Ni]
InChIInChI=1S/C21H26N2.2C12H20O4.Ni/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;2*1-11(2,3)15-9(13)7-8-10(14)16-12(4,5)6;/h7-12H,13H2,1-6H3;2*7-8H,1-6H3;/b;2*8-7+;
InChIKeyNAUZISBIAJSKIT-RKDKPBPFSA-N
MW821.72 g/mol
LogP9.74
Rot. Bonds6

About 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole;bis(ditert-butyl (E)-but-2-enedioate);nickel

1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole;bis(ditert-butyl (E)-but-2-enedioate);nickel (PubChem CID 146680024) has the molecular formula C45H66N2NiO8 and a molecular weight of 821.72 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole;bis(ditert-butyl (E)-but-2-enedioate);nickel.

Molecular Properties

Compound Name1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole;bis(ditert-butyl (E)-but-2-enedioate);nickel
PubChem CID146680024
Molecular FormulaC45H66N2NiO8
Molecular Weight821.72 g/mol
Exact Mass820.42
IUPAC Name1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole;bis(ditert-butyl (E)-but-2-enedioate);nickel
SMILESCC(C)(C)OC(=O)/C=C/C(=O)OC(C)(C)C.CC(C)(C)OC(=O)/C=C/C(=O)OC(C)(C)C.Cc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)C2)c(C)c1.[Ni]
InChIInChI=1S/C21H26N2.2C12H20O4.Ni/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;2*1-11(2,3)15-9(13)7-8-10(14)16-12(4,5)6;/h7-12H,13H2,1-6H3;2*7-8H,1-6H3;/b;2*8-7+;
InChIKeyNAUZISBIAJSKIT-RKDKPBPFSA-N
XLogP9.74
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.72
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole;bis(ditert-butyl (E)-but-2-enedioate);nickel?
The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole;bis(ditert-butyl (E)-but-2-enedioate);nickel (CID 146680024) is 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole;bis(ditert-butyl (E)-but-2-enedioate);nickel.
What is the SMILES notation for 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole;bis(ditert-butyl (E)-but-2-enedioate);nickel?
The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole;bis(ditert-butyl (E)-but-2-enedioate);nickel is CC(C)(C)OC(=O)/C=C/C(=O)OC(C)(C)C.CC(C)(C)OC(=O)/C=C/C(=O)OC(C)(C)C.Cc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)C2)c(C)c1.[Ni].
What is the InChIKey of 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole;bis(ditert-butyl (E)-but-2-enedioate);nickel?
The InChIKey is NAUZISBIAJSKIT-RKDKPBPFSA-N. The full InChI is InChI=1S/C21H26N2.2C12H20O4.Ni/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;2*1-11(2,3)15-9(13)7-8-10(14)16-12(4,5)6;/h7-12H,13H2,1-6H3;2*7-8H,1-6H3;/b;2*8-7+;.
What are the key properties of 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole;bis(ditert-butyl (E)-but-2-enedioate);nickel?
1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole;bis(ditert-butyl (E)-but-2-enedioate);nickel has a molecular weight of 821.72 g/mol, XLogP of 9.74, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole;bis(ditert-butyl (E)-but-2-enedioate);nickel is sourced from PubChem (CID 146680024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).