2-[9-(2-hydroxy-2-methylpropyl)-6-(4,4,4-trifluorobutoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile

C31H25F3N4O2 — CID 16730353

IUPAC2-[9-(2-hydroxy-2-methylpropyl)-6-(4,4,4-trifluorobutoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
SMILESCC(C)(O)Cc1ccc2c(c1)c1cc(OCCCC(F)(F)F)ccc1c1nc(-c3c(C#N)cccc3C#N)[nH]c21
InChIInChI=1S/C31H25F3N4O2/c1-30(2,39)15-18-7-9-22-24(13-18)25-14-21(40-12-4-11-31(32,33)34)8-10-23(25)28-27(22)37-29(38-28)26-19(16-35)5-3-6-20(26)17-36/h3,5-10,13-14,39H,4,11-12,15H2,1-2H3,(H,37,38)
InChIKeyOGFOTZYMNNEYTA-UHFFFAOYSA-N
MW542.56 g/mol
LogP7.31
Rot. Bonds7

About 2-[9-(2-hydroxy-2-methylpropyl)-6-(4,4,4-trifluorobutoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile

2-[9-(2-hydroxy-2-methylpropyl)-6-(4,4,4-trifluorobutoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 16730353) has the molecular formula C31H25F3N4O2 and a molecular weight of 542.56 g/mol. Its IUPAC name is 2-[9-(2-hydroxy-2-methylpropyl)-6-(4,4,4-trifluorobutoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[9-(2-hydroxy-2-methylpropyl)-6-(4,4,4-trifluorobutoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
PubChem CID16730353
Molecular FormulaC31H25F3N4O2
Molecular Weight542.56 g/mol
Exact Mass542.19
IUPAC Name2-[9-(2-hydroxy-2-methylpropyl)-6-(4,4,4-trifluorobutoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
SMILESCC(C)(O)Cc1ccc2c(c1)c1cc(OCCCC(F)(F)F)ccc1c1nc(-c3c(C#N)cccc3C#N)[nH]c21
InChIInChI=1S/C31H25F3N4O2/c1-30(2,39)15-18-7-9-22-24(13-18)25-14-21(40-12-4-11-31(32,33)34)8-10-23(25)28-27(22)37-29(38-28)26-19(16-35)5-3-6-20(26)17-36/h3,5-10,13-14,39H,4,11-12,15H2,1-2H3,(H,37,38)
InChIKeyOGFOTZYMNNEYTA-UHFFFAOYSA-N
XLogP7.31
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.56
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[9-(2-hydroxy-2-methylpropyl)-6-(4,4,4-trifluorobutoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[9-(2-hydroxy-2-methylpropyl)-6-(4,4,4-trifluorobutoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile (CID 16730353) is 2-[9-(2-hydroxy-2-methylpropyl)-6-(4,4,4-trifluorobutoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[9-(2-hydroxy-2-methylpropyl)-6-(4,4,4-trifluorobutoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[9-(2-hydroxy-2-methylpropyl)-6-(4,4,4-trifluorobutoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile is CC(C)(O)Cc1ccc2c(c1)c1cc(OCCCC(F)(F)F)ccc1c1nc(-c3c(C#N)cccc3C#N)[nH]c21.
What is the InChIKey of 2-[9-(2-hydroxy-2-methylpropyl)-6-(4,4,4-trifluorobutoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The InChIKey is OGFOTZYMNNEYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N4O2/c1-30(2,39)15-18-7-9-22-24(13-18)25-14-21(40-12-4-11-31(32,33)34)8-10-23(25)28-27(22)37-29(38-28)26-19(16-35)5-3-6-20(26)17-36/h3,5-10,13-14,39H,4,11-12,15H2,1-2H3,(H,37,38).
What are the key properties of 2-[9-(2-hydroxy-2-methylpropyl)-6-(4,4,4-trifluorobutoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
2-[9-(2-hydroxy-2-methylpropyl)-6-(4,4,4-trifluorobutoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 542.56 g/mol, XLogP of 7.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(2-hydroxy-2-methylpropyl)-6-(4,4,4-trifluorobutoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 16730353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).