1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;bis(ditert-butyl (E)-but-2-enedioate);nickel(3+)

C47H71N2NiO8 — CID 164886801

IUPAC1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;bis(ditert-butyl (E)-but-2-enedioate);nickel(3+)
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)[CH-]2)c(C)c1.[CH3-].[CH3-].[Ni+3]
InChIInChI=1S/C21H25N2.2C12H20O4.2CH3.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;;;/h7-13H,1-6H3;2*7-8H,1-6H3;2*1H3;/q-1;;;2*-1;+3/b;2*8-7+;;;
InChIKeyTYVIBRUAUSVVGK-KTOKGMSTSA-N
MW850.78 g/mol
LogP10.80
Rot. Bonds6

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

1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;bis(ditert-butyl (E)-but-2-enedioate);nickel(3+) (PubChem CID 164886801) has the molecular formula C47H71N2NiO8 and a molecular weight of 850.78 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;bis(ditert-butyl (E)-but-2-enedioate);nickel(3+).

Molecular Properties

Compound Name1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;bis(ditert-butyl (E)-but-2-enedioate);nickel(3+)
PubChem CID164886801
Molecular FormulaC47H71N2NiO8
Molecular Weight850.78 g/mol
Exact Mass849.46
IUPAC Name1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;bis(ditert-butyl (E)-but-2-enedioate);nickel(3+)
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)[CH-]2)c(C)c1.[CH3-].[CH3-].[Ni+3]
InChIInChI=1S/C21H25N2.2C12H20O4.2CH3.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;;;/h7-13H,1-6H3;2*7-8H,1-6H3;2*1H3;/q-1;;;2*-1;+3/b;2*8-7+;;;
InChIKeyTYVIBRUAUSVVGK-KTOKGMSTSA-N
XLogP10.80
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.78
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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-imidazol-2-ide;carbanide;bis(ditert-butyl (E)-but-2-enedioate);nickel(3+)?
The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;bis(ditert-butyl (E)-but-2-enedioate);nickel(3+) (CID 164886801) is 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;bis(ditert-butyl (E)-but-2-enedioate);nickel(3+).
What is the SMILES notation for 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;bis(ditert-butyl (E)-but-2-enedioate);nickel(3+)?
The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;bis(ditert-butyl (E)-but-2-enedioate);nickel(3+) 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)[CH-]2)c(C)c1.[CH3-].[CH3-].[Ni+3].
What is the InChIKey of 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;bis(ditert-butyl (E)-but-2-enedioate);nickel(3+)?
The InChIKey is TYVIBRUAUSVVGK-KTOKGMSTSA-N. The full InChI is InChI=1S/C21H25N2.2C12H20O4.2CH3.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;;;/h7-13H,1-6H3;2*7-8H,1-6H3;2*1H3;/q-1;;;2*-1;+3/b;2*8-7+;;;.
What are the key properties of 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;bis(ditert-butyl (E)-but-2-enedioate);nickel(3+)?
1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;bis(ditert-butyl (E)-but-2-enedioate);nickel(3+) has a molecular weight of 850.78 g/mol, XLogP of 10.80, 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-imidazol-2-ide;carbanide;bis(ditert-butyl (E)-but-2-enedioate);nickel(3+) is sourced from PubChem (CID 164886801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).