4-(2,2-dimethylbut-3-enyl)-1-tritylimidazole

C28H28N2 — CID 59140430

IUPAC4-(2,2-dimethylbut-3-enyl)-1-tritylimidazole
SMILESC=CC(C)(C)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C28H28N2/c1-4-27(2,3)20-26-21-30(22-29-26)28(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h4-19,21-22H,1,20H2,2-3H3
InChIKeyNRWGMIKJGHWQIJ-UHFFFAOYSA-N
MW392.55 g/mol
LogP6.48
Rot. Bonds7

About 4-(2,2-dimethylbut-3-enyl)-1-tritylimidazole

4-(2,2-dimethylbut-3-enyl)-1-tritylimidazole (PubChem CID 59140430) has the molecular formula C28H28N2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 4-(2,2-dimethylbut-3-enyl)-1-tritylimidazole.

Molecular Properties

Compound Name4-(2,2-dimethylbut-3-enyl)-1-tritylimidazole
PubChem CID59140430
Molecular FormulaC28H28N2
Molecular Weight392.55 g/mol
Exact Mass392.23
IUPAC Name4-(2,2-dimethylbut-3-enyl)-1-tritylimidazole
SMILESC=CC(C)(C)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C28H28N2/c1-4-27(2,3)20-26-21-30(22-29-26)28(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h4-19,21-22H,1,20H2,2-3H3
InChIKeyNRWGMIKJGHWQIJ-UHFFFAOYSA-N
XLogP6.48
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-(chloromethyl)-1-tritylimidazole
CID 2763176
2-(1-tritylimidazol-4-yl)acetaldehyde
CID 22254261
4-ethyl-1-[(4-methylphenyl)-diphenylmethyl]imidazole
CID 156574711
1-(1-tritylimidazol-4-yl)propan-2-ol
CID 139755618
N-[(1-tritylimidazol-4-yl)methyl]propan-2-amine
CID 70043389
N-[2-(1-tritylimidazol-4-yl)ethyl]prop-1-en-2-amine
CID 89037583
sodium 3-(1-tritylimidazol-4-yl)propan-1-olate
CID 23682245
diethoxy-[(1-tritylimidazol-4-yl)methyl]phosphane;ethane
CID 143697389
4-(diethoxyphosphorylmethyl)-1-tritylimidazole
CID 2763175
4-pent-4-ynyl-1-tritylimidazole
CID 51354006
3-(1-tritylimidazol-4-yl)propanoate
CID 7408441
(2S)-2-(methylamino)-3-(1-tritylimidazol-4-yl)propanoic acid
CID 71173435

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylbut-3-enyl)-1-tritylimidazole?
The IUPAC name of 4-(2,2-dimethylbut-3-enyl)-1-tritylimidazole (CID 59140430) is 4-(2,2-dimethylbut-3-enyl)-1-tritylimidazole.
What is the SMILES notation for 4-(2,2-dimethylbut-3-enyl)-1-tritylimidazole?
The canonical SMILES for 4-(2,2-dimethylbut-3-enyl)-1-tritylimidazole is C=CC(C)(C)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of 4-(2,2-dimethylbut-3-enyl)-1-tritylimidazole?
The InChIKey is NRWGMIKJGHWQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2/c1-4-27(2,3)20-26-21-30(22-29-26)28(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h4-19,21-22H,1,20H2,2-3H3.
What are the key properties of 4-(2,2-dimethylbut-3-enyl)-1-tritylimidazole?
4-(2,2-dimethylbut-3-enyl)-1-tritylimidazole has a molecular weight of 392.55 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylbut-3-enyl)-1-tritylimidazole is sourced from PubChem (CID 59140430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).