4-cycloundecyl-1-(pyren-1-ylmethyl)triazole

C30H33N3 — CID 135009918

IUPAC4-cycloundecyl-1-(pyren-1-ylmethyl)triazole
SMILESc1cc2ccc3ccc(Cn4cc(C5CCCCCCCCCC5)nn4)c4ccc(c1)c2c34
InChIInChI=1S/C30H33N3/c1-2-4-6-8-11-22(10-7-5-3-1)28-21-33(32-31-28)20-26-17-16-25-15-14-23-12-9-13-24-18-19-27(26)30(25)29(23)24/h9,12-19,21-22H,1-8,10-11,20H2
InChIKeyFFQOPXYRLHXILI-UHFFFAOYSA-N
MW435.62 g/mol
LogP8.22
Rot. Bonds3

About 4-cycloundecyl-1-(pyren-1-ylmethyl)triazole

4-cycloundecyl-1-(pyren-1-ylmethyl)triazole (PubChem CID 135009918) has the molecular formula C30H33N3 and a molecular weight of 435.62 g/mol. Its IUPAC name is 4-cycloundecyl-1-(pyren-1-ylmethyl)triazole.

Molecular Properties

Compound Name4-cycloundecyl-1-(pyren-1-ylmethyl)triazole
PubChem CID135009918
Molecular FormulaC30H33N3
Molecular Weight435.62 g/mol
Exact Mass435.27
IUPAC Name4-cycloundecyl-1-(pyren-1-ylmethyl)triazole
SMILESc1cc2ccc3ccc(Cn4cc(C5CCCCCCCCCC5)nn4)c4ccc(c1)c2c34
InChIInChI=1S/C30H33N3/c1-2-4-6-8-11-22(10-7-5-3-1)28-21-33(32-31-28)20-26-17-16-25-15-14-23-12-9-13-24-18-19-27(26)30(25)29(23)24/h9,12-19,21-22H,1-8,10-11,20H2
InChIKeyFFQOPXYRLHXILI-UHFFFAOYSA-N
XLogP8.22
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.62
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cycloundecyl-1-(pyren-1-ylmethyl)triazole?
The IUPAC name of 4-cycloundecyl-1-(pyren-1-ylmethyl)triazole (CID 135009918) is 4-cycloundecyl-1-(pyren-1-ylmethyl)triazole.
What is the SMILES notation for 4-cycloundecyl-1-(pyren-1-ylmethyl)triazole?
The canonical SMILES for 4-cycloundecyl-1-(pyren-1-ylmethyl)triazole is c1cc2ccc3ccc(Cn4cc(C5CCCCCCCCCC5)nn4)c4ccc(c1)c2c34.
What is the InChIKey of 4-cycloundecyl-1-(pyren-1-ylmethyl)triazole?
The InChIKey is FFQOPXYRLHXILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3/c1-2-4-6-8-11-22(10-7-5-3-1)28-21-33(32-31-28)20-26-17-16-25-15-14-23-12-9-13-24-18-19-27(26)30(25)29(23)24/h9,12-19,21-22H,1-8,10-11,20H2.
What are the key properties of 4-cycloundecyl-1-(pyren-1-ylmethyl)triazole?
4-cycloundecyl-1-(pyren-1-ylmethyl)triazole has a molecular weight of 435.62 g/mol, XLogP of 8.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cycloundecyl-1-(pyren-1-ylmethyl)triazole is sourced from PubChem (CID 135009918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).