4-[3-[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1-bicyclo[2.2.1]heptanyl]-5-(4-cyanophenyl)phenyl]benzonitrile

C39H35N3 — CID 155173585

About 4-[3-[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1-bicyclo[2.2.1]heptanyl]-5-(4-cyanophenyl)phenyl]benzonitrile

4-[3-[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1-bicyclo[2.2.1]heptanyl]-5-(4-cyanophenyl)phenyl]benzonitrile (PubChem CID 155173585) has the molecular formula C39H35N3 and a molecular weight of 545.73 g/mol. Its IUPAC name is 4-[3-[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1-bicyclo[2.2.1]heptanyl]-5-(4-cyanophenyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1-bicyclo[2.2.1]heptanyl]-5-(4-cyanophenyl)phenyl]benzonitrile
• PubChem CID: 155173585
• Molecular Formula: C39H35N3
• Molecular Weight: 545.73 g/mol
• Exact Mass: 545.28
• IUPAC Name: 4-[3-[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1-bicyclo[2.2.1]heptanyl]-5-(4-cyanophenyl)phenyl]benzonitrile
• SMILES: N#Cc1ccc(-c2cc(-c3ccc(C#N)cc3)cc(C34CCC(c5cc6c7c(c5)CCCN7CCC6)(CC3)C4)c2)cc1
• InChI: InChI=1S/C39H35N3/c40-24-27-5-9-29(10-6-27)33-19-34(30-11-7-28(25-41)8-12-30)23-36(22-33)39-15-13-38(26-39,14-16-39)35-20-31-3-1-17-42-18-2-4-32(21-35)37(31)42/h5-12,19-23H,1-4,13-18,26H2
• InChIKey: GMUPTCLKFKPLSM-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 50.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.73
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1-bicyclo[2.2.1]heptanyl]-5-(4-cyanophenyl)phenyl]benzonitrile?

The IUPAC name of 4-[3-[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1-bicyclo[2.2.1]heptanyl]-5-(4-cyanophenyl)phenyl]benzonitrile (CID 155173585) is 4-[3-[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1-bicyclo[2.2.1]heptanyl]-5-(4-cyanophenyl)phenyl]benzonitrile.

What is the SMILES notation for 4-[3-[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1-bicyclo[2.2.1]heptanyl]-5-(4-cyanophenyl)phenyl]benzonitrile?

The canonical SMILES for 4-[3-[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1-bicyclo[2.2.1]heptanyl]-5-(4-cyanophenyl)phenyl]benzonitrile is N#Cc1ccc(-c2cc(-c3ccc(C#N)cc3)cc(C34CCC(c5cc6c7c(c5)CCCN7CCC6)(CC3)C4)c2)cc1.

What is the InChIKey of 4-[3-[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1-bicyclo[2.2.1]heptanyl]-5-(4-cyanophenyl)phenyl]benzonitrile?

The InChIKey is GMUPTCLKFKPLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N3/c40-24-27-5-9-29(10-6-27)33-19-34(30-11-7-28(25-41)8-12-30)23-36(22-33)39-15-13-38(26-39,14-16-39)35-20-31-3-1-17-42-18-2-4-32(21-35)37(31)42/h5-12,19-23H,1-4,13-18,26H2.

What are the key properties of 4-[3-[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1-bicyclo[2.2.1]heptanyl]-5-(4-cyanophenyl)phenyl]benzonitrile?

4-[3-[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1-bicyclo[2.2.1]heptanyl]-5-(4-cyanophenyl)phenyl]benzonitrile has a molecular weight of 545.73 g/mol, XLogP of 8.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1-bicyclo[2.2.1]heptanyl]-5-(4-cyanophenyl)phenyl]benzonitrile is sourced from PubChem (CID 155173585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).