2-(4-butoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline

C23H20N4O — CID 46866652

IUPAC2-(4-butoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline
SMILESCCCCOc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1
InChIInChI=1S/C23H20N4O/c1-2-3-14-28-16-10-8-15(9-11-16)23-26-21-17-6-4-12-24-19(17)20-18(22(21)27-23)7-5-13-25-20/h4-13H,2-3,14H2,1H3,(H,26,27)
InChIKeyPCHSELQQLXKIKD-UHFFFAOYSA-N
MW368.44 g/mol
LogP5.51
Rot. Bonds5

About 2-(4-butoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline

2-(4-butoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline (PubChem CID 46866652) has the molecular formula C23H20N4O and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline
PubChem CID46866652
Molecular FormulaC23H20N4O
Molecular Weight368.44 g/mol
Exact Mass368.16
IUPAC Name2-(4-butoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline
SMILESCCCCOc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1
InChIInChI=1S/C23H20N4O/c1-2-3-14-28-16-10-8-15(9-11-16)23-26-21-17-6-4-12-24-19(17)20-18(22(21)27-23)7-5-13-25-20/h4-13H,2-3,14H2,1H3,(H,26,27)
InChIKeyPCHSELQQLXKIKD-UHFFFAOYSA-N
XLogP5.51
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.44
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-(4-butoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline?
The IUPAC name of 2-(4-butoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline (CID 46866652) is 2-(4-butoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline.
What is the SMILES notation for 2-(4-butoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline?
The canonical SMILES for 2-(4-butoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline is CCCCOc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline?
The InChIKey is PCHSELQQLXKIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O/c1-2-3-14-28-16-10-8-15(9-11-16)23-26-21-17-6-4-12-24-19(17)20-18(22(21)27-23)7-5-13-25-20/h4-13H,2-3,14H2,1H3,(H,26,27).
What are the key properties of 2-(4-butoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline?
2-(4-butoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline has a molecular weight of 368.44 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline is sourced from PubChem (CID 46866652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).