4-[(E)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1-tritylimidazole

C37H42N2 — CID 19593147

IUPAC4-[(E)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1-tritylimidazole
SMILESC(=C/C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CC1)\CCC1CCCCC1
InChIInChI=1S/C37H42N2/c1-5-15-30(16-6-1)17-13-14-18-32(31-25-26-31)27-36-28-39(29-38-36)37(33-19-7-2-8-20-33,34-21-9-3-10-22-34)35-23-11-4-12-24-35/h2-4,7-12,14,18-24,28-32H,1,5-6,13,15-17,25-27H2/b18-14+
InChIKeyWXRUXKTZMGBYSD-NBVRZTHBSA-N
MW514.76 g/mol
LogP9.21
Rot. Bonds11

About 4-[(E)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1-tritylimidazole

4-[(E)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1-tritylimidazole (PubChem CID 19593147) has the molecular formula C37H42N2 and a molecular weight of 514.76 g/mol. Its IUPAC name is 4-[(E)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1-tritylimidazole.

Molecular Properties

Compound Name4-[(E)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1-tritylimidazole
PubChem CID19593147
Molecular FormulaC37H42N2
Molecular Weight514.76 g/mol
Exact Mass514.33
IUPAC Name4-[(E)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1-tritylimidazole
SMILESC(=C/C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CC1)\CCC1CCCCC1
InChIInChI=1S/C37H42N2/c1-5-15-30(16-6-1)17-13-14-18-32(31-25-26-31)27-36-28-39(29-38-36)37(33-19-7-2-8-20-33,34-21-9-3-10-22-34)35-23-11-4-12-24-35/h2-4,7-12,14,18-24,28-32H,1,5-6,13,15-17,25-27H2/b18-14+
InChIKeyWXRUXKTZMGBYSD-NBVRZTHBSA-N
XLogP9.21
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.76
LogP ≤ 59.21
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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1-tritylimidazole?
The IUPAC name of 4-[(E)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1-tritylimidazole (CID 19593147) is 4-[(E)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1-tritylimidazole.
What is the SMILES notation for 4-[(E)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1-tritylimidazole?
The canonical SMILES for 4-[(E)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1-tritylimidazole is C(=C/C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CC1)\CCC1CCCCC1.
What is the InChIKey of 4-[(E)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1-tritylimidazole?
The InChIKey is WXRUXKTZMGBYSD-NBVRZTHBSA-N. The full InChI is InChI=1S/C37H42N2/c1-5-15-30(16-6-1)17-13-14-18-32(31-25-26-31)27-36-28-39(29-38-36)37(33-19-7-2-8-20-33,34-21-9-3-10-22-34)35-23-11-4-12-24-35/h2-4,7-12,14,18-24,28-32H,1,5-6,13,15-17,25-27H2/b18-14+.
What are the key properties of 4-[(E)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1-tritylimidazole?
4-[(E)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1-tritylimidazole has a molecular weight of 514.76 g/mol, XLogP of 9.21, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1-tritylimidazole is sourced from PubChem (CID 19593147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).