N-[4,5,10-tris(ethylideneamino)phenanthren-1-yl]ethanimine

C22H22N4 — CID 89212590

IUPACN-[4,5,10-tris(ethylideneamino)phenanthren-1-yl]ethanimine
SMILESC/C=N\c1cccc2cc(/N=C/C)c3c(/N=C/C)ccc(/N=C/C)c3c12
InChIInChI=1S/C22H22N4/c1-5-23-16-11-9-10-15-14-19(26-8-4)21-17(24-6-2)12-13-18(25-7-3)22(21)20(15)16/h5-14H,1-4H3/b23-5-,24-6+,25-7+,26-8+
InChIKeyIJZZOGGMDZNRKF-MCIBDYFSSA-N
MW342.45 g/mol
LogP6.88
Rot. Bonds4

About N-[4,5,10-tris(ethylideneamino)phenanthren-1-yl]ethanimine

N-[4,5,10-tris(ethylideneamino)phenanthren-1-yl]ethanimine (PubChem CID 89212590) has the molecular formula C22H22N4 and a molecular weight of 342.45 g/mol. Its IUPAC name is N-[4,5,10-tris(ethylideneamino)phenanthren-1-yl]ethanimine.

Molecular Properties

Compound NameN-[4,5,10-tris(ethylideneamino)phenanthren-1-yl]ethanimine
PubChem CID89212590
Molecular FormulaC22H22N4
Molecular Weight342.45 g/mol
Exact Mass342.18
IUPAC NameN-[4,5,10-tris(ethylideneamino)phenanthren-1-yl]ethanimine
SMILESC/C=N\c1cccc2cc(/N=C/C)c3c(/N=C/C)ccc(/N=C/C)c3c12
InChIInChI=1S/C22H22N4/c1-5-23-16-11-9-10-15-14-19(26-8-4)21-17(24-6-2)12-13-18(25-7-3)22(21)20(15)16/h5-14H,1-4H3/b23-5-,24-6+,25-7+,26-8+
InChIKeyIJZZOGGMDZNRKF-MCIBDYFSSA-N
XLogP6.88
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.45
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4,5,10-tris(ethylideneamino)phenanthren-1-yl]ethanimine?
The IUPAC name of N-[4,5,10-tris(ethylideneamino)phenanthren-1-yl]ethanimine (CID 89212590) is N-[4,5,10-tris(ethylideneamino)phenanthren-1-yl]ethanimine.
What is the SMILES notation for N-[4,5,10-tris(ethylideneamino)phenanthren-1-yl]ethanimine?
The canonical SMILES for N-[4,5,10-tris(ethylideneamino)phenanthren-1-yl]ethanimine is C/C=N\c1cccc2cc(/N=C/C)c3c(/N=C/C)ccc(/N=C/C)c3c12.
What is the InChIKey of N-[4,5,10-tris(ethylideneamino)phenanthren-1-yl]ethanimine?
The InChIKey is IJZZOGGMDZNRKF-MCIBDYFSSA-N. The full InChI is InChI=1S/C22H22N4/c1-5-23-16-11-9-10-15-14-19(26-8-4)21-17(24-6-2)12-13-18(25-7-3)22(21)20(15)16/h5-14H,1-4H3/b23-5-,24-6+,25-7+,26-8+.
What are the key properties of N-[4,5,10-tris(ethylideneamino)phenanthren-1-yl]ethanimine?
N-[4,5,10-tris(ethylideneamino)phenanthren-1-yl]ethanimine has a molecular weight of 342.45 g/mol, XLogP of 6.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5,10-tris(ethylideneamino)phenanthren-1-yl]ethanimine is sourced from PubChem (CID 89212590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).