4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)-5-phenanthren-9-ylphenyl]benzonitrile

C48H28N2 — CID 155711991

About 4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)-5-phenanthren-9-ylphenyl]benzonitrile

4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)-5-phenanthren-9-ylphenyl]benzonitrile (PubChem CID 155711991) has the molecular formula C48H28N2 and a molecular weight of 632.77 g/mol. Its IUPAC name is 4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)-5-phenanthren-9-ylphenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)-5-phenanthren-9-ylphenyl]benzonitrile
• PubChem CID: 155711991
• Molecular Formula: C48H28N2
• Molecular Weight: 632.77 g/mol
• Exact Mass: 632.23
• IUPAC Name: 4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)-5-phenanthren-9-ylphenyl]benzonitrile
• SMILES: N#Cc1ccc(-c2cc(-c3cc4ccccc4c4ccccc34)cc(-c3c4ccc5ccccc5c4nc4c3ccc3ccccc34)c2)cc1
• InChI: InChI=1S/C48H28N2/c49-29-30-17-19-31(20-18-30)35-25-36(45-28-34-11-3-4-12-38(34)41-15-7-8-16-42(41)45)27-37(26-35)46-43-23-21-32-9-1-5-13-39(32)47(43)50-48-40-14-6-2-10-33(40)22-24-44(46)48/h1-28H
• InChIKey: WYTVAGHYFSHPDX-UHFFFAOYSA-N
• XLogP: 12.87
• TPSA: 36.68 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.77
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)-5-phenanthren-9-ylphenyl]benzonitrile?

The IUPAC name of 4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)-5-phenanthren-9-ylphenyl]benzonitrile (CID 155711991) is 4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)-5-phenanthren-9-ylphenyl]benzonitrile.

What is the SMILES notation for 4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)-5-phenanthren-9-ylphenyl]benzonitrile?

The canonical SMILES for 4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)-5-phenanthren-9-ylphenyl]benzonitrile is N#Cc1ccc(-c2cc(-c3cc4ccccc4c4ccccc34)cc(-c3c4ccc5ccccc5c4nc4c3ccc3ccccc34)c2)cc1.

What is the InChIKey of 4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)-5-phenanthren-9-ylphenyl]benzonitrile?

The InChIKey is WYTVAGHYFSHPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2/c49-29-30-17-19-31(20-18-30)35-25-36(45-28-34-11-3-4-12-38(34)41-15-7-8-16-42(41)45)27-37(26-35)46-43-23-21-32-9-1-5-13-39(32)47(43)50-48-40-14-6-2-10-33(40)22-24-44(46)48/h1-28H.

What are the key properties of 4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)-5-phenanthren-9-ylphenyl]benzonitrile?

4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)-5-phenanthren-9-ylphenyl]benzonitrile has a molecular weight of 632.77 g/mol, XLogP of 12.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)-5-phenanthren-9-ylphenyl]benzonitrile is sourced from PubChem (CID 155711991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).