3,12-dicyclopentyl-1,2-diazacyclododeca-1,5,9-triene

C20H32N2 — CID 56612656

IUPAC3,12-dicyclopentyl-1,2-diazacyclododeca-1,5,9-triene
SMILESC1=CCC(C2CCCC2)/N=N\C(C2CCCC2)CC=CCC1
InChIInChI=1S/C20H32N2/c1-2-4-6-16-20(18-13-9-10-14-18)22-21-19(15-5-3-1)17-11-7-8-12-17/h3-6,17-20H,1-2,7-16H2/b5-3?,6-4?,22-21-
InChIKeyDCKRBYKJPRUSCG-HULTYIASSA-N
MW300.49 g/mol
LogP6.24
Rot. Bonds2

About 3,12-dicyclopentyl-1,2-diazacyclododeca-1,5,9-triene

3,12-dicyclopentyl-1,2-diazacyclododeca-1,5,9-triene (PubChem CID 56612656) has the molecular formula C20H32N2 and a molecular weight of 300.49 g/mol. Its IUPAC name is 3,12-dicyclopentyl-1,2-diazacyclododeca-1,5,9-triene.

Molecular Properties

Compound Name3,12-dicyclopentyl-1,2-diazacyclododeca-1,5,9-triene
PubChem CID56612656
Molecular FormulaC20H32N2
Molecular Weight300.49 g/mol
Exact Mass300.26
IUPAC Name3,12-dicyclopentyl-1,2-diazacyclododeca-1,5,9-triene
SMILESC1=CCC(C2CCCC2)/N=N\C(C2CCCC2)CC=CCC1
InChIInChI=1S/C20H32N2/c1-2-4-6-16-20(18-13-9-10-14-18)22-21-19(15-5-3-1)17-11-7-8-12-17/h3-6,17-20H,1-2,7-16H2/b5-3?,6-4?,22-21-
InChIKeyDCKRBYKJPRUSCG-HULTYIASSA-N
XLogP6.24
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,12-dicyclopentyl-1,2-diazacyclododeca-1,5,9-triene?
The IUPAC name of 3,12-dicyclopentyl-1,2-diazacyclododeca-1,5,9-triene (CID 56612656) is 3,12-dicyclopentyl-1,2-diazacyclododeca-1,5,9-triene.
What is the SMILES notation for 3,12-dicyclopentyl-1,2-diazacyclododeca-1,5,9-triene?
The canonical SMILES for 3,12-dicyclopentyl-1,2-diazacyclododeca-1,5,9-triene is C1=CCC(C2CCCC2)/N=N\C(C2CCCC2)CC=CCC1.
What is the InChIKey of 3,12-dicyclopentyl-1,2-diazacyclododeca-1,5,9-triene?
The InChIKey is DCKRBYKJPRUSCG-HULTYIASSA-N. The full InChI is InChI=1S/C20H32N2/c1-2-4-6-16-20(18-13-9-10-14-18)22-21-19(15-5-3-1)17-11-7-8-12-17/h3-6,17-20H,1-2,7-16H2/b5-3?,6-4?,22-21-.
What are the key properties of 3,12-dicyclopentyl-1,2-diazacyclododeca-1,5,9-triene?
3,12-dicyclopentyl-1,2-diazacyclododeca-1,5,9-triene has a molecular weight of 300.49 g/mol, XLogP of 6.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-dicyclopentyl-1,2-diazacyclododeca-1,5,9-triene is sourced from PubChem (CID 56612656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).