4-(cyclohexylidenemethyl)-1-tritylimidazole

C29H28N2 — CID 102246876

IUPAC4-(cyclohexylidenemethyl)-1-tritylimidazole
SMILESC(=C1CCCCC1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C29H28N2/c1-5-13-24(14-6-1)21-28-22-31(23-30-28)29(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h2-4,7-12,15-23H,1,5-6,13-14H2
InChIKeyFYMQOARKLRQQQH-UHFFFAOYSA-N
MW404.56 g/mol
LogP7.07
Rot. Bonds5

About 4-(cyclohexylidenemethyl)-1-tritylimidazole

4-(cyclohexylidenemethyl)-1-tritylimidazole (PubChem CID 102246876) has the molecular formula C29H28N2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 4-(cyclohexylidenemethyl)-1-tritylimidazole.

Molecular Properties

Compound Name4-(cyclohexylidenemethyl)-1-tritylimidazole
PubChem CID102246876
Molecular FormulaC29H28N2
Molecular Weight404.56 g/mol
Exact Mass404.23
IUPAC Name4-(cyclohexylidenemethyl)-1-tritylimidazole
SMILESC(=C1CCCCC1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C29H28N2/c1-5-13-24(14-6-1)21-28-22-31(23-30-28)29(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h2-4,7-12,15-23H,1,5-6,13-14H2
InChIKeyFYMQOARKLRQQQH-UHFFFAOYSA-N
XLogP7.07
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.56
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylidenemethyl)-1-tritylimidazole?
The IUPAC name of 4-(cyclohexylidenemethyl)-1-tritylimidazole (CID 102246876) is 4-(cyclohexylidenemethyl)-1-tritylimidazole.
What is the SMILES notation for 4-(cyclohexylidenemethyl)-1-tritylimidazole?
The canonical SMILES for 4-(cyclohexylidenemethyl)-1-tritylimidazole is C(=C1CCCCC1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of 4-(cyclohexylidenemethyl)-1-tritylimidazole?
The InChIKey is FYMQOARKLRQQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2/c1-5-13-24(14-6-1)21-28-22-31(23-30-28)29(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h2-4,7-12,15-23H,1,5-6,13-14H2.
What are the key properties of 4-(cyclohexylidenemethyl)-1-tritylimidazole?
4-(cyclohexylidenemethyl)-1-tritylimidazole has a molecular weight of 404.56 g/mol, XLogP of 7.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylidenemethyl)-1-tritylimidazole is sourced from PubChem (CID 102246876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).