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

C31H28N4O2 — CID 45487840

IUPAC2-[9-(2-hydroxy-2-methylpropyl)-6-(2-methylpropoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
SMILESCC(C)COc1ccc2c(c1)c1cc(CC(C)(C)O)ccc1c1[nH]c(-c3c(C#N)cccc3C#N)nc21
InChIInChI=1S/C31H28N4O2/c1-18(2)17-37-22-9-11-24-26(13-22)25-12-19(14-31(3,4)36)8-10-23(25)28-29(24)35-30(34-28)27-20(15-32)6-5-7-21(27)16-33/h5-13,18,36H,14,17H2,1-4H3,(H,34,35)
InChIKeyVGJUAMQHMGNVNK-UHFFFAOYSA-N
MW488.59 g/mol
LogP6.63
Rot. Bonds6

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

2-[9-(2-hydroxy-2-methylpropyl)-6-(2-methylpropoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 45487840) has the molecular formula C31H28N4O2 and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-[9-(2-hydroxy-2-methylpropyl)-6-(2-methylpropoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[9-(2-hydroxy-2-methylpropyl)-6-(2-methylpropoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
PubChem CID45487840
Molecular FormulaC31H28N4O2
Molecular Weight488.59 g/mol
Exact Mass488.22
IUPAC Name2-[9-(2-hydroxy-2-methylpropyl)-6-(2-methylpropoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
SMILESCC(C)COc1ccc2c(c1)c1cc(CC(C)(C)O)ccc1c1[nH]c(-c3c(C#N)cccc3C#N)nc21
InChIInChI=1S/C31H28N4O2/c1-18(2)17-37-22-9-11-24-26(13-22)25-12-19(14-31(3,4)36)8-10-23(25)28-29(24)35-30(34-28)27-20(15-32)6-5-7-21(27)16-33/h5-13,18,36H,14,17H2,1-4H3,(H,34,35)
InChIKeyVGJUAMQHMGNVNK-UHFFFAOYSA-N
XLogP6.63
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 56.63
H-Bond Donors ≤ 52
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-[9-(2-hydroxy-2-methylpropyl)-6-(2-methylpropoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[9-(2-hydroxy-2-methylpropyl)-6-(2-methylpropoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile (CID 45487840) is 2-[9-(2-hydroxy-2-methylpropyl)-6-(2-methylpropoxy)-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-(2-methylpropoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[9-(2-hydroxy-2-methylpropyl)-6-(2-methylpropoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile is CC(C)COc1ccc2c(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-(2-methylpropoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The InChIKey is VGJUAMQHMGNVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O2/c1-18(2)17-37-22-9-11-24-26(13-22)25-12-19(14-31(3,4)36)8-10-23(25)28-29(24)35-30(34-28)27-20(15-32)6-5-7-21(27)16-33/h5-13,18,36H,14,17H2,1-4H3,(H,34,35).
What are the key properties of 2-[9-(2-hydroxy-2-methylpropyl)-6-(2-methylpropoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
2-[9-(2-hydroxy-2-methylpropyl)-6-(2-methylpropoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 488.59 g/mol, XLogP of 6.63, 6 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-(2-methylpropoxy)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 45487840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).