1-trityl-1,5,10-triazacyclotetradecane

C30H39N3 — CID 101161183

IUPAC1-trityl-1,5,10-triazacyclotetradecane
SMILESc1ccc(C(c2ccccc2)(c2ccccc2)N2CCCCNCCCCNCCC2)cc1
InChIInChI=1S/C30H39N3/c1-4-15-27(16-5-1)30(28-17-6-2-7-18-28,29-19-8-3-9-20-29)33-25-13-12-23-31-21-10-11-22-32-24-14-26-33/h1-9,15-20,31-32H,10-14,21-26H2
InChIKeyZTZPACUBSGWFOH-UHFFFAOYSA-N
MW441.66 g/mol
LogP5.42
Rot. Bonds4

About 1-trityl-1,5,10-triazacyclotetradecane

1-trityl-1,5,10-triazacyclotetradecane (PubChem CID 101161183) has the molecular formula C30H39N3 and a molecular weight of 441.66 g/mol. Its IUPAC name is 1-trityl-1,5,10-triazacyclotetradecane.

Molecular Properties

Compound Name1-trityl-1,5,10-triazacyclotetradecane
PubChem CID101161183
Molecular FormulaC30H39N3
Molecular Weight441.66 g/mol
Exact Mass441.31
IUPAC Name1-trityl-1,5,10-triazacyclotetradecane
SMILESc1ccc(C(c2ccccc2)(c2ccccc2)N2CCCCNCCCCNCCC2)cc1
InChIInChI=1S/C30H39N3/c1-4-15-27(16-5-1)30(28-17-6-2-7-18-28,29-19-8-3-9-20-29)33-25-13-12-23-31-21-10-11-22-32-24-14-26-33/h1-9,15-20,31-32H,10-14,21-26H2
InChIKeyZTZPACUBSGWFOH-UHFFFAOYSA-N
XLogP5.42
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.66
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-trityl-1,5,10-triazacyclotetradecane?
The IUPAC name of 1-trityl-1,5,10-triazacyclotetradecane (CID 101161183) is 1-trityl-1,5,10-triazacyclotetradecane.
What is the SMILES notation for 1-trityl-1,5,10-triazacyclotetradecane?
The canonical SMILES for 1-trityl-1,5,10-triazacyclotetradecane is c1ccc(C(c2ccccc2)(c2ccccc2)N2CCCCNCCCCNCCC2)cc1.
What is the InChIKey of 1-trityl-1,5,10-triazacyclotetradecane?
The InChIKey is ZTZPACUBSGWFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3/c1-4-15-27(16-5-1)30(28-17-6-2-7-18-28,29-19-8-3-9-20-29)33-25-13-12-23-31-21-10-11-22-32-24-14-26-33/h1-9,15-20,31-32H,10-14,21-26H2.
What are the key properties of 1-trityl-1,5,10-triazacyclotetradecane?
1-trityl-1,5,10-triazacyclotetradecane has a molecular weight of 441.66 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-trityl-1,5,10-triazacyclotetradecane is sourced from PubChem (CID 101161183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).