Acetonitrile;1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenyl-4,5-dihydroimidazole;1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;methane

C₅₁H₆₃N₇ — CID 162100811

About Acetonitrile;1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenyl-4,5-dihydroimidazole;1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;methane

Acetonitrile;1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenyl-4,5-dihydroimidazole;1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;methane (PubChem CID 162100811) has the molecular formula C₅₁H₆₃N₇ and a molecular weight of 774.11 g/mol. Its IUPAC name is acetonitrile;1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenyl-4,5-dihydroimidazole;1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;methane.

Molecular Properties

• Compound Name: Acetonitrile;1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenyl-4,5-dihydroimidazole;1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;methane
• PubChem CID: 162100811
• Molecular Formula: C₅₁H₆₃N₇
• Molecular Weight: 774.11 g/mol
• Exact Mass: 773.51
• IUPAC Name: acetonitrile;1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenyl-4,5-dihydroimidazole;1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;methane
• SMILES: C.CC#N.[C-]#[N+]c1cc(CC(C)C)c(-n2ccnc2-c2ccccc2)c(CC(C)C)c1.[C-]#[N+]c1cc(CC(C)C)c(N2CCN=C2c2ccccc2)c(CC(C)C)c1
• InChI: InChI=1S/C24H29N3.C24H27N3.C2H3N.CH4/c2*1-17(2)13-20-15-22(25-5)16-21(14-18(3)4)23(20)27-12-11-26-24(27)19-9-7-6-8-10-19;1-2-3;/h6-10,15-18H,11-14H2,1-4H3;6-12,15-18H,13-14H2,1-4H3;1H3;1H4
• InChIKey: ZEVXJKTWVVXSBC-UHFFFAOYSA-N
• XLogP: 13.55
• TPSA: 65.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.11
LogP ≤ 5	13.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Acetonitrile;1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenyl-4,5-dihydroimidazole;1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;methane?

The IUPAC name of Acetonitrile;1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenyl-4,5-dihydroimidazole;1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;methane (CID 162100811) is acetonitrile;1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenyl-4,5-dihydroimidazole;1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;methane.

What is the SMILES notation for Acetonitrile;1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenyl-4,5-dihydroimidazole;1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;methane?

The canonical SMILES for Acetonitrile;1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenyl-4,5-dihydroimidazole;1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;methane is C.CC#N.[C-]#[N+]c1cc(CC(C)C)c(-n2ccnc2-c2ccccc2)c(CC(C)C)c1.[C-]#[N+]c1cc(CC(C)C)c(N2CCN=C2c2ccccc2)c(CC(C)C)c1.

What is the InChIKey of Acetonitrile;1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenyl-4,5-dihydroimidazole;1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;methane?

The InChIKey is ZEVXJKTWVVXSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3.C24H27N3.C2H3N.CH4/c2*1-17(2)13-20-15-22(25-5)16-21(14-18(3)4)23(20)27-12-11-26-24(27)19-9-7-6-8-10-19;1-2-3;/h6-10,15-18H,11-14H2,1-4H3;6-12,15-18H,13-14H2,1-4H3;1H3;1H4.

What are the key properties of Acetonitrile;1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenyl-4,5-dihydroimidazole;1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;methane?

Acetonitrile;1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenyl-4,5-dihydroimidazole;1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;methane has a molecular weight of 774.11 g/mol, XLogP of 13.55, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Acetonitrile;1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenyl-4,5-dihydroimidazole;1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;methane is sourced from PubChem (CID 162100811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162100811 — identifiers, structure, computed properties (public domain)

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