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

C28H17BrN4O — CID 16731110

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

2-[6-bromo-9-(3-hydroxy-3-methylbut-1-ynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 16731110) has the molecular formula C28H17BrN4O and a molecular weight of 505.38 g/mol. Its IUPAC name is 2-[6-bromo-9-(3-hydroxy-3-methylbut-1-ynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[6-bromo-9-(3-hydroxy-3-methylbut-1-ynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 16731110
• Molecular Formula: C28H17BrN4O
• Molecular Weight: 505.38 g/mol
• Exact Mass: 504.06
• IUPAC Name: 2-[6-bromo-9-(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(Br)ccc1c1nc(-c3c(C#N)cccc3C#N)[nH]c21
• InChI: InChI=1S/C28H17BrN4O/c1-28(2,34)11-10-16-6-8-20-22(12-16)23-13-19(29)7-9-21(23)26-25(20)32-27(33-26)24-17(14-30)4-3-5-18(24)15-31/h3-9,12-13,34H,1-2H3,(H,32,33)
• InChIKey: KBFWBGCCJMKRBT-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 96.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.38
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-[6-bromo-9-(3-hydroxy-3-methylbut-1-ynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 2-[6-bromo-9-(3-hydroxy-3-methylbut-1-ynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile (CID 16731110) is 2-[6-bromo-9-(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-[6-bromo-9-(3-hydroxy-3-methylbut-1-ynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 2-[6-bromo-9-(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(Br)ccc1c1nc(-c3c(C#N)cccc3C#N)[nH]c21.

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

The InChIKey is KBFWBGCCJMKRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17BrN4O/c1-28(2,34)11-10-16-6-8-20-22(12-16)23-13-19(29)7-9-21(23)26-25(20)32-27(33-26)24-17(14-30)4-3-5-18(24)15-31/h3-9,12-13,34H,1-2H3,(H,32,33).

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

2-[6-bromo-9-(3-hydroxy-3-methylbut-1-ynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 505.38 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-[6-bromo-9-(3-hydroxy-3-methylbut-1-ynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 16731110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).