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

IUPACacetonitrile;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
SMILESC.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
InChIInChI=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
InChIKeyZEVXJKTWVVXSBC-UHFFFAOYSA-N
MW774.11 g/mol
LogP13.55
Rot. Bonds12

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 Nameacetonitrile;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 CID162100811
Molecular FormulaC51H63N7
Molecular Weight774.11 g/mol
Exact Mass773.51
IUPAC Nameacetonitrile;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
SMILESC.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
InChIInChI=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
InChIKeyZEVXJKTWVVXSBC-UHFFFAOYSA-N
XLogP13.55
TPSA65.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.11
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2,6-bis(2-methylpropyl)-4-phenylphenyl]-2-phenylimidazole
CID 58175669
1-[4-bromo-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole
CID 121354111
1-[2,6-bis(2-methylpropyl)-3-phenylphenyl]-2-phenylimidazole
CID 58175677
1-(2-phenyl-6-propan-2-ylphenyl)-2-[3-[[3-[1-(2-phenyl-6-propan-2-ylphenyl)-4,5-dihydroimidazol-2-yl]phenyl]methyl]phenyl]imidazole
CID 158064559
1-[1,3-bis(2-methylpropyl)dibenzofuran-2-yl]-2-phenylimidazole
CID 58400883
tris(iridium);1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;4-(4-isocyano-2,6-dimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;4-(3-isocyano-2,4,6-trimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 158978418
4-[5-phenyl-2-(2-phenylimidazol-1-yl)-3-propan-2-ylphenyl]morpholine
CID 140866296
1-[2-(2-methylpropyl)phenyl]-2-naphthalen-2-ylimidazole
CID 58947399
2-methyl-3-(2-phenylimidazol-1-yl)propanenitrile
CID 55139509
1-(4-butyl-2,6-dimethylphenyl)-2-phenylimidazole;ethane;2-methylpropane
CID 144549338
2-chloro-4-(2-phenylimidazol-1-yl)pyrimidine
CID 22288415
2-(4-fluorophenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;propane
CID 144541473

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).