4-[3-(9,9-dimethylxanthen-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile

C40H27N3O — CID 163426407

About 4-[3-(9,9-dimethylxanthen-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile

4-[3-(9,9-dimethylxanthen-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile (PubChem CID 163426407) has the molecular formula C40H27N3O and a molecular weight of 565.68 g/mol. Its IUPAC name is 4-[3-(9,9-dimethylxanthen-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(9,9-dimethylxanthen-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile
• PubChem CID: 163426407
• Molecular Formula: C40H27N3O
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.22
• IUPAC Name: 4-[3-(9,9-dimethylxanthen-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile
• SMILES: CC1(C)c2ccccc2Oc2ccc(-c3cc(-c4ccc(C#N)cc4)cc(-c4ccc5ccc6cccnc6c5n4)c3)cc21
• InChI: InChI=1S/C40H27N3O/c1-40(2)33-7-3-4-8-36(33)44-37-18-16-29(23-34(37)40)31-20-30(26-11-9-25(24-41)10-12-26)21-32(22-31)35-17-15-28-14-13-27-6-5-19-42-38(27)39(28)43-35/h3-23H,1-2H3
• InChIKey: AMWZUZTVYJNFQI-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 58.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(9,9-dimethylxanthen-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile?

The IUPAC name of 4-[3-(9,9-dimethylxanthen-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile (CID 163426407) is 4-[3-(9,9-dimethylxanthen-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile.

What is the SMILES notation for 4-[3-(9,9-dimethylxanthen-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile?

The canonical SMILES for 4-[3-(9,9-dimethylxanthen-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile is CC1(C)c2ccccc2Oc2ccc(-c3cc(-c4ccc(C#N)cc4)cc(-c4ccc5ccc6cccnc6c5n4)c3)cc21.

What is the InChIKey of 4-[3-(9,9-dimethylxanthen-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile?

The InChIKey is AMWZUZTVYJNFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N3O/c1-40(2)33-7-3-4-8-36(33)44-37-18-16-29(23-34(37)40)31-20-30(26-11-9-25(24-41)10-12-26)21-32(22-31)35-17-15-28-14-13-27-6-5-19-42-38(27)39(28)43-35/h3-23H,1-2H3.

What are the key properties of 4-[3-(9,9-dimethylxanthen-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile?

4-[3-(9,9-dimethylxanthen-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile has a molecular weight of 565.68 g/mol, XLogP of 10.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(9,9-dimethylxanthen-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 163426407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).