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

C33H22N4O — CID 11576785

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

2-[9-(2-cyclopropylethynyl)-6-(3-hydroxy-3-methylbut-1-ynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 11576785) has the molecular formula C33H22N4O and a molecular weight of 490.57 g/mol. Its IUPAC name is 2-[9-(2-cyclopropylethynyl)-6-(3-hydroxy-3-methylbut-1-ynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[9-(2-cyclopropylethynyl)-6-(3-hydroxy-3-methylbut-1-ynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 11576785
• Molecular Formula: C33H22N4O
• Molecular Weight: 490.57 g/mol
• Exact Mass: 490.18
• IUPAC Name: 2-[9-(2-cyclopropylethynyl)-6-(3-hydroxy-3-methylbut-1-ynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
• SMILES: CC(C)(O)C#Cc1ccc2c(c1)c1cc(C#CC3CC3)ccc1c1[nH]c(-c3c(C#N)cccc3C#N)nc21
• InChI: InChI=1S/C33H22N4O/c1-33(2,38)15-14-22-11-13-26-28(17-22)27-16-21(9-8-20-6-7-20)10-12-25(27)30-31(26)37-32(36-30)29-23(18-34)4-3-5-24(29)19-35/h3-5,10-13,16-17,20,38H,6-7H2,1-2H3,(H,36,37)
• InChIKey: XINTXICWQMPPJN-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 96.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.57
LogP ≤ 5	6.16
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-(2-cyclopropylethynyl)-6-(3-hydroxy-3-methylbut-1-ynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 2-[9-(2-cyclopropylethynyl)-6-(3-hydroxy-3-methylbut-1-ynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile (CID 11576785) is 2-[9-(2-cyclopropylethynyl)-6-(3-hydroxy-3-methylbut-1-ynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 2-[9-(2-cyclopropylethynyl)-6-(3-hydroxy-3-methylbut-1-ynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile is CC(C)(O)C#Cc1ccc2c(c1)c1cc(C#CC3CC3)ccc1c1[nH]c(-c3c(C#N)cccc3C#N)nc21.

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

The InChIKey is XINTXICWQMPPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N4O/c1-33(2,38)15-14-22-11-13-26-28(17-22)27-16-21(9-8-20-6-7-20)10-12-25(27)30-31(26)37-32(36-30)29-23(18-34)4-3-5-24(29)19-35/h3-5,10-13,16-17,20,38H,6-7H2,1-2H3,(H,36,37).

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

2-[9-(2-cyclopropylethynyl)-6-(3-hydroxy-3-methylbut-1-ynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 490.57 g/mol, XLogP of 6.16, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(2-cyclopropylethynyl)-6-(3-hydroxy-3-methylbut-1-ynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 11576785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).