1,2,3,4,4a,5-hexahydrobenzo[k]phenanthridine

C17H17N — CID 67361291

IUPAC1,2,3,4,4a,5-hexahydrobenzo[k]phenanthridine
SMILESC1=c2ccc3ccccc3c2=C2CCCCC2N1
InChIInChI=1S/C17H17N/c1-2-6-14-12(5-1)9-10-13-11-18-16-8-4-3-7-15(16)17(13)14/h1-2,5-6,9-11,16,18H,3-4,7-8H2
InChIKeyUXUNBLONJMOCEN-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.27
Rot. Bonds

About 1,2,3,4,4a,5-hexahydrobenzo[k]phenanthridine

1,2,3,4,4a,5-hexahydrobenzo[k]phenanthridine (PubChem CID 67361291) has the molecular formula C17H17N and a molecular weight of 235.33 g/mol. Its IUPAC name is 1,2,3,4,4a,5-hexahydrobenzo[k]phenanthridine.

Molecular Properties

Compound Name1,2,3,4,4a,5-hexahydrobenzo[k]phenanthridine
PubChem CID67361291
Molecular FormulaC17H17N
Molecular Weight235.33 g/mol
Exact Mass235.14
IUPAC Name1,2,3,4,4a,5-hexahydrobenzo[k]phenanthridine
SMILESC1=c2ccc3ccccc3c2=C2CCCCC2N1
InChIInChI=1S/C17H17N/c1-2-6-14-12(5-1)9-10-13-11-18-16-8-4-3-7-15(16)17(13)14/h1-2,5-6,9-11,16,18H,3-4,7-8H2
InChIKeyUXUNBLONJMOCEN-UHFFFAOYSA-N
XLogP2.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5-hexahydrobenzo[k]phenanthridine?
The IUPAC name of 1,2,3,4,4a,5-hexahydrobenzo[k]phenanthridine (CID 67361291) is 1,2,3,4,4a,5-hexahydrobenzo[k]phenanthridine.
What is the SMILES notation for 1,2,3,4,4a,5-hexahydrobenzo[k]phenanthridine?
The canonical SMILES for 1,2,3,4,4a,5-hexahydrobenzo[k]phenanthridine is C1=c2ccc3ccccc3c2=C2CCCCC2N1.
What is the InChIKey of 1,2,3,4,4a,5-hexahydrobenzo[k]phenanthridine?
The InChIKey is UXUNBLONJMOCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N/c1-2-6-14-12(5-1)9-10-13-11-18-16-8-4-3-7-15(16)17(13)14/h1-2,5-6,9-11,16,18H,3-4,7-8H2.
What are the key properties of 1,2,3,4,4a,5-hexahydrobenzo[k]phenanthridine?
1,2,3,4,4a,5-hexahydrobenzo[k]phenanthridine has a molecular weight of 235.33 g/mol, XLogP of 2.27, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5-hexahydrobenzo[k]phenanthridine is sourced from PubChem (CID 67361291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).