2-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenoxy]-N,N-dimethylethanamine

C23H21N5O — CID 71533939

IUPAC2-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1
InChIInChI=1S/C23H21N5O/c1-28(2)13-14-29-16-9-7-15(8-10-16)23-26-21-17-5-3-11-24-19(17)20-18(22(21)27-23)6-4-12-25-20/h3-12H,13-14H2,1-2H3,(H,26,27)
InChIKeyURWZUTJTTPSBIS-UHFFFAOYSA-N
MW383.46 g/mol
LogP4.27
Rot. Bonds5

About 2-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenoxy]-N,N-dimethylethanamine

2-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenoxy]-N,N-dimethylethanamine (PubChem CID 71533939) has the molecular formula C23H21N5O and a molecular weight of 383.46 g/mol. Its IUPAC name is 2-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenoxy]-N,N-dimethylethanamine
PubChem CID71533939
Molecular FormulaC23H21N5O
Molecular Weight383.46 g/mol
Exact Mass383.17
IUPAC Name2-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1
InChIInChI=1S/C23H21N5O/c1-28(2)13-14-29-16-9-7-15(8-10-16)23-26-21-17-5-3-11-24-19(17)20-18(22(21)27-23)6-4-12-25-20/h3-12H,13-14H2,1-2H3,(H,26,27)
InChIKeyURWZUTJTTPSBIS-UHFFFAOYSA-N
XLogP4.27
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenoxy]-N,N-dimethylethanamine (CID 71533939) is 2-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.
What is the InChIKey of 2-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenoxy]-N,N-dimethylethanamine?
The InChIKey is URWZUTJTTPSBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O/c1-28(2)13-14-29-16-9-7-15(8-10-16)23-26-21-17-5-3-11-24-19(17)20-18(22(21)27-23)6-4-12-25-20/h3-12H,13-14H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenoxy]-N,N-dimethylethanamine?
2-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenoxy]-N,N-dimethylethanamine has a molecular weight of 383.46 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 71533939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).