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

C32H30N4O2 — CID 45487836

IUPAC2-[9-(2-hydroxy-2-methylpropyl)-6-(3-methylbutoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
SMILESCC(C)CCOc1ccc2c(c1)c1cc(CC(C)(C)O)ccc1c1[nH]c(-c3c(C#N)cccc3C#N)nc21
InChIInChI=1S/C32H30N4O2/c1-19(2)12-13-38-23-9-11-25-27(15-23)26-14-20(16-32(3,4)37)8-10-24(26)29-30(25)36-31(35-29)28-21(17-33)6-5-7-22(28)18-34/h5-11,14-15,19,37H,12-13,16H2,1-4H3,(H,35,36)
InChIKeyNFIWTFUHOYGDPB-UHFFFAOYSA-N
MW502.62 g/mol
LogP7.02
Rot. Bonds7

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

2-[9-(2-hydroxy-2-methylpropyl)-6-(3-methylbutoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 45487836) has the molecular formula C32H30N4O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 2-[9-(2-hydroxy-2-methylpropyl)-6-(3-methylbutoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[9-(2-hydroxy-2-methylpropyl)-6-(3-methylbutoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
PubChem CID45487836
Molecular FormulaC32H30N4O2
Molecular Weight502.62 g/mol
Exact Mass502.24
IUPAC Name2-[9-(2-hydroxy-2-methylpropyl)-6-(3-methylbutoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
SMILESCC(C)CCOc1ccc2c(c1)c1cc(CC(C)(C)O)ccc1c1[nH]c(-c3c(C#N)cccc3C#N)nc21
InChIInChI=1S/C32H30N4O2/c1-19(2)12-13-38-23-9-11-25-27(15-23)26-14-20(16-32(3,4)37)8-10-24(26)29-30(25)36-31(35-29)28-21(17-33)6-5-7-22(28)18-34/h5-11,14-15,19,37H,12-13,16H2,1-4H3,(H,35,36)
InChIKeyNFIWTFUHOYGDPB-UHFFFAOYSA-N
XLogP7.02
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[9-(2-hydroxy-2-methylpropyl)-6-(3-methylbutoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[9-(2-hydroxy-2-methylpropyl)-6-(3-methylbutoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[9-(2-hydroxy-2-methylpropyl)-6-(3-methylbutoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile (CID 45487836) is 2-[9-(2-hydroxy-2-methylpropyl)-6-(3-methylbutoxy)-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-(3-methylbutoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[9-(2-hydroxy-2-methylpropyl)-6-(3-methylbutoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile is CC(C)CCOc1ccc2c(c1)c1cc(CC(C)(C)O)ccc1c1[nH]c(-c3c(C#N)cccc3C#N)nc21.
What is the InChIKey of 2-[9-(2-hydroxy-2-methylpropyl)-6-(3-methylbutoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The InChIKey is NFIWTFUHOYGDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O2/c1-19(2)12-13-38-23-9-11-25-27(15-23)26-14-20(16-32(3,4)37)8-10-24(26)29-30(25)36-31(35-29)28-21(17-33)6-5-7-22(28)18-34/h5-11,14-15,19,37H,12-13,16H2,1-4H3,(H,35,36).
What are the key properties of 2-[9-(2-hydroxy-2-methylpropyl)-6-(3-methylbutoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
2-[9-(2-hydroxy-2-methylpropyl)-6-(3-methylbutoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 502.62 g/mol, XLogP of 7.02, 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-(3-methylbutoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 45487836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).