3,4,4a,5,6,6a,10a,10b-octahydro-1,10-phenanthroline

C12H16N2 — CID 138578160

IUPAC3,4,4a,5,6,6a,10a,10b-octahydro-1,10-phenanthroline
SMILESC1=CC2CCC3CCC=NC3C2N=C1
InChIInChI=1S/C12H16N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1,3,7-12H,2,4-6H2
InChIKeySETJNGICZPOLTR-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.26
Rot. Bonds

About 3,4,4a,5,6,6a,10a,10b-octahydro-1,10-phenanthroline

3,4,4a,5,6,6a,10a,10b-octahydro-1,10-phenanthroline (PubChem CID 138578160) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 3,4,4a,5,6,6a,10a,10b-octahydro-1,10-phenanthroline.

Molecular Properties

Compound Name3,4,4a,5,6,6a,10a,10b-octahydro-1,10-phenanthroline
PubChem CID138578160
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name3,4,4a,5,6,6a,10a,10b-octahydro-1,10-phenanthroline
SMILESC1=CC2CCC3CCC=NC3C2N=C1
InChIInChI=1S/C12H16N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1,3,7-12H,2,4-6H2
InChIKeySETJNGICZPOLTR-UHFFFAOYSA-N
XLogP2.26
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,6a,10a,10b-octahydro-1,10-phenanthroline?
The IUPAC name of 3,4,4a,5,6,6a,10a,10b-octahydro-1,10-phenanthroline (CID 138578160) is 3,4,4a,5,6,6a,10a,10b-octahydro-1,10-phenanthroline.
What is the SMILES notation for 3,4,4a,5,6,6a,10a,10b-octahydro-1,10-phenanthroline?
The canonical SMILES for 3,4,4a,5,6,6a,10a,10b-octahydro-1,10-phenanthroline is C1=CC2CCC3CCC=NC3C2N=C1.
What is the InChIKey of 3,4,4a,5,6,6a,10a,10b-octahydro-1,10-phenanthroline?
The InChIKey is SETJNGICZPOLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1,3,7-12H,2,4-6H2.
What are the key properties of 3,4,4a,5,6,6a,10a,10b-octahydro-1,10-phenanthroline?
3,4,4a,5,6,6a,10a,10b-octahydro-1,10-phenanthroline has a molecular weight of 188.27 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,6a,10a,10b-octahydro-1,10-phenanthroline is sourced from PubChem (CID 138578160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).