4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2,6-dimethoxyphenol

C21H16N4O3 — CID 136776464

IUPAC4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2,6-dimethoxyphenol
SMILESCOc1cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc(OC)c1O
InChIInChI=1S/C21H16N4O3/c1-27-14-9-11(10-15(28-2)20(14)26)21-24-18-12-5-3-7-22-16(12)17-13(19(18)25-21)6-4-8-23-17/h3-10,26H,1-2H3,(H,24,25)
InChIKeyCAFMAVLCVZSOGS-UHFFFAOYSA-N
MW372.38 g/mol
LogP4.05
Rot. Bonds3

About 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2,6-dimethoxyphenol

4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2,6-dimethoxyphenol (PubChem CID 136776464) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2,6-dimethoxyphenol
PubChem CID136776464
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2,6-dimethoxyphenol
SMILESCOc1cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc(OC)c1O
InChIInChI=1S/C21H16N4O3/c1-27-14-9-11(10-15(28-2)20(14)26)21-24-18-12-5-3-7-22-16(12)17-13(19(18)25-21)6-4-8-23-17/h3-10,26H,1-2H3,(H,24,25)
InChIKeyCAFMAVLCVZSOGS-UHFFFAOYSA-N
XLogP4.05
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2,6-dimethoxyphenol?
The IUPAC name of 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2,6-dimethoxyphenol (CID 136776464) is 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2,6-dimethoxyphenol.
What is the SMILES notation for 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2,6-dimethoxyphenol?
The canonical SMILES for 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2,6-dimethoxyphenol is COc1cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc(OC)c1O.
What is the InChIKey of 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2,6-dimethoxyphenol?
The InChIKey is CAFMAVLCVZSOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c1-27-14-9-11(10-15(28-2)20(14)26)21-24-18-12-5-3-7-22-16(12)17-13(19(18)25-21)6-4-8-23-17/h3-10,26H,1-2H3,(H,24,25).
What are the key properties of 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2,6-dimethoxyphenol?
4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2,6-dimethoxyphenol has a molecular weight of 372.38 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2,6-dimethoxyphenol is sourced from PubChem (CID 136776464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).