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

C30H22N4O — CID 135798125

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

2-[9-ethyl-6-(3-hydroxy-3-methylbut-1-ynyl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 135798125) has the molecular formula C30H22N4O and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[9-ethyl-6-(3-hydroxy-3-methylbut-1-ynyl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[9-ethyl-6-(3-hydroxy-3-methylbut-1-ynyl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 135798125
• Molecular Formula: C30H22N4O
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.18
• IUPAC Name: 2-[9-ethyl-6-(3-hydroxy-3-methylbut-1-ynyl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
• SMILES: CCc1ccc2c(c1)c1cc(C#CC(C)(C)O)ccc1c1[nH]c(-c3c(C#N)cccc3C#N)nc21
• InChI: InChI=1S/C30H22N4O/c1-4-18-8-10-22-24(14-18)25-15-19(12-13-30(2,3)35)9-11-23(25)28-27(22)33-29(34-28)26-20(16-31)6-5-7-21(26)17-32/h5-11,14-15,35H,4H2,1-3H3,(H,33,34)
• InChIKey: CONHLHMUSRVNPA-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 96.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[9-ethyl-6-(3-hydroxy-3-methylbut-1-ynyl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 2-[9-ethyl-6-(3-hydroxy-3-methylbut-1-ynyl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile (CID 135798125) is 2-[9-ethyl-6-(3-hydroxy-3-methylbut-1-ynyl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 2-[9-ethyl-6-(3-hydroxy-3-methylbut-1-ynyl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 2-[9-ethyl-6-(3-hydroxy-3-methylbut-1-ynyl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile is CCc1ccc2c(c1)c1cc(C#CC(C)(C)O)ccc1c1[nH]c(-c3c(C#N)cccc3C#N)nc21.

What is the InChIKey of 2-[9-ethyl-6-(3-hydroxy-3-methylbut-1-ynyl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?

The InChIKey is CONHLHMUSRVNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4O/c1-4-18-8-10-22-24(14-18)25-15-19(12-13-30(2,3)35)9-11-23(25)28-27(22)33-29(34-28)26-20(16-31)6-5-7-21(26)17-32/h5-11,14-15,35H,4H2,1-3H3,(H,33,34).

What are the key properties of 2-[9-ethyl-6-(3-hydroxy-3-methylbut-1-ynyl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?

2-[9-ethyl-6-(3-hydroxy-3-methylbut-1-ynyl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 454.53 g/mol, XLogP of 5.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-ethyl-6-(3-hydroxy-3-methylbut-1-ynyl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 135798125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).