methane;2-[2-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile

C57H76N8O4 — CID 157185733

About methane;2-[2-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile

methane;2-[2-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile (PubChem CID 157185733) has the molecular formula C57H76N8O4 and a molecular weight of 945.34 g/mol. Its IUPAC name is methane;2-[2-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile.

Molecular Properties

• Compound Name: methane;2-[2-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile
• PubChem CID: 157185733
• Molecular Formula: C57H76N8O4
• Molecular Weight: 945.34 g/mol
• Exact Mass: 944.65
• IUPAC Name: methane;2-[2-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile
• SMILES: C.[2H]C1=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2CC(=O)c2ncc(C#N)[nH]2)C([2H])([2H])C([2H])C(C)(C)C1.[2H]C1=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2CC(=O)c2ncc(C#N)[nH]2)C([2H])([2H])CC(C)(C)C1[2H]
• InChI: InChI=1S/2C28H36N4O2.CH4/c2*1-26(2)11-9-18(10-12-26)24-19(13-23(33)25-30-17-21(16-29)31-25)7-8-22(32-24)20-14-27(3,4)34-28(5,6)15-20;/h2*7-9,17,20H,10-15H2,1-6H3,(H,30,31);1H4/i9D,10D2,12D;9D,10D2,11D
• InChIKey: APCCQNVMBYFCTR-HYMNZUPNSA-N
• XLogP: 12.93
• TPSA: 183.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.34
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methane;2-[2-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile?

The IUPAC name of methane;2-[2-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile (CID 157185733) is methane;2-[2-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile.

What is the SMILES notation for methane;2-[2-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile?

The canonical SMILES for methane;2-[2-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile is C.[2H]C1=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2CC(=O)c2ncc(C#N)[nH]2)C([2H])([2H])C([2H])C(C)(C)C1.[2H]C1=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2CC(=O)c2ncc(C#N)[nH]2)C([2H])([2H])CC(C)(C)C1[2H].

What is the InChIKey of methane;2-[2-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile?

The InChIKey is APCCQNVMBYFCTR-HYMNZUPNSA-N. The full InChI is InChI=1S/2C28H36N4O2.CH4/c2*1-26(2)11-9-18(10-12-26)24-19(13-23(33)25-30-17-21(16-29)31-25)7-8-22(32-24)20-14-27(3,4)34-28(5,6)15-20;/h2*7-9,17,20H,10-15H2,1-6H3,(H,30,31);1H4/i9D,10D2,12D;9D,10D2,11D;.

What are the key properties of methane;2-[2-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile?

methane;2-[2-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile has a molecular weight of 945.34 g/mol, XLogP of 12.93, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methane;2-[2-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 157185733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).