3-cyclododeca-1,3,5-trien-1-yl-1,2-diazacyclododeca-2,10,12-triene

C22H32N2 — CID 67674053

IUPAC3-cyclododeca-1,3,5-trien-1-yl-1,2-diazacyclododeca-2,10,12-triene
SMILESC1=CC=C(C2=NN=CC=CCCCCCC2)CCCCCCC=C1
InChIInChI=1S/C22H32N2/c1-2-5-9-13-17-21(18-14-10-6-3-1)22-19-15-11-7-4-8-12-16-20-23-24-22/h2,5,9,12-13,16-17,20H,1,3-4,6-8,10-11,14-15,18-19H2
InChIKeyFFVAQEDNIPYZPM-UHFFFAOYSA-N
MW324.51 g/mol
LogP6.72
Rot. Bonds1

About 3-cyclododeca-1,3,5-trien-1-yl-1,2-diazacyclododeca-2,10,12-triene

3-cyclododeca-1,3,5-trien-1-yl-1,2-diazacyclododeca-2,10,12-triene (PubChem CID 67674053) has the molecular formula C22H32N2 and a molecular weight of 324.51 g/mol. Its IUPAC name is 3-cyclododeca-1,3,5-trien-1-yl-1,2-diazacyclododeca-2,10,12-triene.

Molecular Properties

Compound Name3-cyclododeca-1,3,5-trien-1-yl-1,2-diazacyclododeca-2,10,12-triene
PubChem CID67674053
Molecular FormulaC22H32N2
Molecular Weight324.51 g/mol
Exact Mass324.26
IUPAC Name3-cyclododeca-1,3,5-trien-1-yl-1,2-diazacyclododeca-2,10,12-triene
SMILESC1=CC=C(C2=NN=CC=CCCCCCC2)CCCCCCC=C1
InChIInChI=1S/C22H32N2/c1-2-5-9-13-17-21(18-14-10-6-3-1)22-19-15-11-7-4-8-12-16-20-23-24-22/h2,5,9,12-13,16-17,20H,1,3-4,6-8,10-11,14-15,18-19H2
InChIKeyFFVAQEDNIPYZPM-UHFFFAOYSA-N
XLogP6.72
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclododeca-1,3,5-trien-1-yl-1,2-diazacyclododeca-2,10,12-triene?
The IUPAC name of 3-cyclododeca-1,3,5-trien-1-yl-1,2-diazacyclododeca-2,10,12-triene (CID 67674053) is 3-cyclododeca-1,3,5-trien-1-yl-1,2-diazacyclododeca-2,10,12-triene.
What is the SMILES notation for 3-cyclododeca-1,3,5-trien-1-yl-1,2-diazacyclododeca-2,10,12-triene?
The canonical SMILES for 3-cyclododeca-1,3,5-trien-1-yl-1,2-diazacyclododeca-2,10,12-triene is C1=CC=C(C2=NN=CC=CCCCCCC2)CCCCCCC=C1.
What is the InChIKey of 3-cyclododeca-1,3,5-trien-1-yl-1,2-diazacyclododeca-2,10,12-triene?
The InChIKey is FFVAQEDNIPYZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2/c1-2-5-9-13-17-21(18-14-10-6-3-1)22-19-15-11-7-4-8-12-16-20-23-24-22/h2,5,9,12-13,16-17,20H,1,3-4,6-8,10-11,14-15,18-19H2.
What are the key properties of 3-cyclododeca-1,3,5-trien-1-yl-1,2-diazacyclododeca-2,10,12-triene?
3-cyclododeca-1,3,5-trien-1-yl-1,2-diazacyclododeca-2,10,12-triene has a molecular weight of 324.51 g/mol, XLogP of 6.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclododeca-1,3,5-trien-1-yl-1,2-diazacyclododeca-2,10,12-triene is sourced from PubChem (CID 67674053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).