2-[6-chloro-9-[2-(1-hydroxycyclopentyl)ethynyl]-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile

C30H19ClN4O — CID 11562170

About 2-[6-chloro-9-[2-(1-hydroxycyclopentyl)ethynyl]-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile

2-[6-chloro-9-[2-(1-hydroxycyclopentyl)ethynyl]-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 11562170) has the molecular formula C30H19ClN4O and a molecular weight of 486.96 g/mol. Its IUPAC name is 2-[6-chloro-9-[2-(1-hydroxycyclopentyl)ethynyl]-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[6-chloro-9-[2-(1-hydroxycyclopentyl)ethynyl]-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 11562170
• Molecular Formula: C30H19ClN4O
• Molecular Weight: 486.96 g/mol
• Exact Mass: 486.12
• IUPAC Name: 2-[6-chloro-9-[2-(1-hydroxycyclopentyl)ethynyl]-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cccc(C#N)c1-c1nc2c3ccc(Cl)cc3c3cc(C#CC4(O)CCCC4)ccc3c2[nH]1
• InChI: InChI=1S/C30H19ClN4O/c31-21-7-9-23-25(15-21)24-14-18(10-13-30(36)11-1-2-12-30)6-8-22(24)27-28(23)35-29(34-27)26-19(16-32)4-3-5-20(26)17-33/h3-9,14-15,36H,1-2,11-12H2,(H,34,35)
• InChIKey: XWRPIRJFMJRNAS-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 96.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.96
LogP ≤ 5	6.59
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-chloro-9-[2-(1-hydroxycyclopentyl)ethynyl]-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 2-[6-chloro-9-[2-(1-hydroxycyclopentyl)ethynyl]-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile (CID 11562170) is 2-[6-chloro-9-[2-(1-hydroxycyclopentyl)ethynyl]-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 2-[6-chloro-9-[2-(1-hydroxycyclopentyl)ethynyl]-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 2-[6-chloro-9-[2-(1-hydroxycyclopentyl)ethynyl]-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile is N#Cc1cccc(C#N)c1-c1nc2c3ccc(Cl)cc3c3cc(C#CC4(O)CCCC4)ccc3c2[nH]1.

What is the InChIKey of 2-[6-chloro-9-[2-(1-hydroxycyclopentyl)ethynyl]-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?

The InChIKey is XWRPIRJFMJRNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19ClN4O/c31-21-7-9-23-25(15-21)24-14-18(10-13-30(36)11-1-2-12-30)6-8-22(24)27-28(23)35-29(34-27)26-19(16-32)4-3-5-20(26)17-33/h3-9,14-15,36H,1-2,11-12H2,(H,34,35).

What are the key properties of 2-[6-chloro-9-[2-(1-hydroxycyclopentyl)ethynyl]-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?

2-[6-chloro-9-[2-(1-hydroxycyclopentyl)ethynyl]-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 486.96 g/mol, XLogP of 6.59, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-chloro-9-[2-(1-hydroxycyclopentyl)ethynyl]-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 11562170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).