4-pent-4-ynyl-1-tritylimidazole

C27H24N2 — CID 51354006

IUPAC4-pent-4-ynyl-1-tritylimidazole
SMILESC#CCCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C27H24N2/c1-2-3-7-20-26-21-29(22-28-26)27(23-14-8-4-9-15-23,24-16-10-5-11-17-24)25-18-12-6-13-19-25/h1,4-6,8-19,21-22H,3,7,20H2
InChIKeyYKLIHZZHLHXGEE-UHFFFAOYSA-N
MW376.50 g/mol
LogP5.68
Rot. Bonds7

About 4-pent-4-ynyl-1-tritylimidazole

4-pent-4-ynyl-1-tritylimidazole (PubChem CID 51354006) has the molecular formula C27H24N2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 4-pent-4-ynyl-1-tritylimidazole.

Molecular Properties

Compound Name4-pent-4-ynyl-1-tritylimidazole
PubChem CID51354006
Molecular FormulaC27H24N2
Molecular Weight376.50 g/mol
Exact Mass376.19
IUPAC Name4-pent-4-ynyl-1-tritylimidazole
SMILESC#CCCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C27H24N2/c1-2-3-7-20-26-21-29(22-28-26)27(23-14-8-4-9-15-23,24-16-10-5-11-17-24)25-18-12-6-13-19-25/h1,4-6,8-19,21-22H,3,7,20H2
InChIKeyYKLIHZZHLHXGEE-UHFFFAOYSA-N
XLogP5.68
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pent-4-ynyl-1-tritylimidazole?
The IUPAC name of 4-pent-4-ynyl-1-tritylimidazole (CID 51354006) is 4-pent-4-ynyl-1-tritylimidazole.
What is the SMILES notation for 4-pent-4-ynyl-1-tritylimidazole?
The canonical SMILES for 4-pent-4-ynyl-1-tritylimidazole is C#CCCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of 4-pent-4-ynyl-1-tritylimidazole?
The InChIKey is YKLIHZZHLHXGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2/c1-2-3-7-20-26-21-29(22-28-26)27(23-14-8-4-9-15-23,24-16-10-5-11-17-24)25-18-12-6-13-19-25/h1,4-6,8-19,21-22H,3,7,20H2.
What are the key properties of 4-pent-4-ynyl-1-tritylimidazole?
4-pent-4-ynyl-1-tritylimidazole has a molecular weight of 376.50 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pent-4-ynyl-1-tritylimidazole is sourced from PubChem (CID 51354006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).