2-phenanthren-3-yl-1,4,7,10-tetrazacyclododecane

C22H28N4 — CID 24863015

IUPAC2-phenanthren-3-yl-1,4,7,10-tetrazacyclododecane
SMILESc1ccc2c(c1)ccc1ccc(C3CNCCNCCNCCN3)cc12
InChIInChI=1S/C22H28N4/c1-2-4-20-17(3-1)5-6-18-7-8-19(15-21(18)20)22-16-25-12-11-23-9-10-24-13-14-26-22/h1-8,15,22-26H,9-14,16H2
InChIKeyFMIQMSIOJXYMBB-UHFFFAOYSA-N
MW348.49 g/mol
LogP2.41
Rot. Bonds1

About 2-phenanthren-3-yl-1,4,7,10-tetrazacyclododecane

2-phenanthren-3-yl-1,4,7,10-tetrazacyclododecane (PubChem CID 24863015) has the molecular formula C22H28N4 and a molecular weight of 348.49 g/mol. Its IUPAC name is 2-phenanthren-3-yl-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name2-phenanthren-3-yl-1,4,7,10-tetrazacyclododecane
PubChem CID24863015
Molecular FormulaC22H28N4
Molecular Weight348.49 g/mol
Exact Mass348.23
IUPAC Name2-phenanthren-3-yl-1,4,7,10-tetrazacyclododecane
SMILESc1ccc2c(c1)ccc1ccc(C3CNCCNCCNCCN3)cc12
InChIInChI=1S/C22H28N4/c1-2-4-20-17(3-1)5-6-18-7-8-19(15-21(18)20)22-16-25-12-11-23-9-10-24-13-14-26-22/h1-8,15,22-26H,9-14,16H2
InChIKeyFMIQMSIOJXYMBB-UHFFFAOYSA-N
XLogP2.41
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 2-phenanthren-3-yl-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 2-phenanthren-3-yl-1,4,7,10-tetrazacyclododecane (CID 24863015) is 2-phenanthren-3-yl-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 2-phenanthren-3-yl-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 2-phenanthren-3-yl-1,4,7,10-tetrazacyclododecane is c1ccc2c(c1)ccc1ccc(C3CNCCNCCNCCN3)cc12.
What is the InChIKey of 2-phenanthren-3-yl-1,4,7,10-tetrazacyclododecane?
The InChIKey is FMIQMSIOJXYMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4/c1-2-4-20-17(3-1)5-6-18-7-8-19(15-21(18)20)22-16-25-12-11-23-9-10-24-13-14-26-22/h1-8,15,22-26H,9-14,16H2.
What are the key properties of 2-phenanthren-3-yl-1,4,7,10-tetrazacyclododecane?
2-phenanthren-3-yl-1,4,7,10-tetrazacyclododecane has a molecular weight of 348.49 g/mol, XLogP of 2.41, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenanthren-3-yl-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 24863015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).