5-[4-(7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaen-18-yl)phenyl]benzene-1,3-dicarbonitrile

C36H20N4 — CID 118183829

About 5-[4-(7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaen-18-yl)phenyl]benzene-1,3-dicarbonitrile

5-[4-(7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaen-18-yl)phenyl]benzene-1,3-dicarbonitrile (PubChem CID 118183829) has the molecular formula C36H20N4 and a molecular weight of 508.58 g/mol. Its IUPAC name is 5-[4-(7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaen-18-yl)phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[4-(7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaen-18-yl)phenyl]benzene-1,3-dicarbonitrile
• PubChem CID: 118183829
• Molecular Formula: C36H20N4
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.17
• IUPAC Name: 5-[4-(7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaen-18-yl)phenyl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(C#N)cc(-c2ccc(-n3c4cccc5c6ccn(-c7ccccc7)c6c6cccc3c6c54)cc2)c1
• InChI: InChI=1S/C36H20N4/c37-21-23-18-24(22-38)20-26(19-23)25-12-14-28(15-13-25)40-32-10-4-8-29-30-16-17-39(27-6-2-1-3-7-27)36(30)31-9-5-11-33(40)35(31)34(29)32/h1-20H
• InChIKey: SQYQEUFOLVDLMG-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 57.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	8.73
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 5-[4-(7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaen-18-yl)phenyl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[4-(7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaen-18-yl)phenyl]benzene-1,3-dicarbonitrile (CID 118183829) is 5-[4-(7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaen-18-yl)phenyl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[4-(7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaen-18-yl)phenyl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[4-(7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaen-18-yl)phenyl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2ccc(-n3c4cccc5c6ccn(-c7ccccc7)c6c6cccc3c6c54)cc2)c1.

What is the InChIKey of 5-[4-(7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaen-18-yl)phenyl]benzene-1,3-dicarbonitrile?

The InChIKey is SQYQEUFOLVDLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N4/c37-21-23-18-24(22-38)20-26(19-23)25-12-14-28(15-13-25)40-32-10-4-8-29-30-16-17-39(27-6-2-1-3-7-27)36(30)31-9-5-11-33(40)35(31)34(29)32/h1-20H.

What are the key properties of 5-[4-(7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaen-18-yl)phenyl]benzene-1,3-dicarbonitrile?

5-[4-(7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaen-18-yl)phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 508.58 g/mol, XLogP of 8.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaen-18-yl)phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 118183829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).