4-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl)anthracen-9-yl]benzonitrile

C48H28N2 — CID 129182837

About 4-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl)anthracen-9-yl]benzonitrile

4-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl)anthracen-9-yl]benzonitrile (PubChem CID 129182837) has the molecular formula C48H28N2 and a molecular weight of 632.77 g/mol. Its IUPAC name is 4-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl)anthracen-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl)anthracen-9-yl]benzonitrile
• PubChem CID: 129182837
• Molecular Formula: C48H28N2
• Molecular Weight: 632.77 g/mol
• Exact Mass: 632.23
• IUPAC Name: 4-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl)anthracen-9-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2c3ccccc3c(-c3cc4c(-c5ccccc5)nc5c6ccccc6ccc5c4c4ccccc34)c3ccccc23)cc1
• InChI: InChI=1S/C48H28N2/c49-29-30-22-24-32(25-23-30)44-37-18-8-10-20-39(37)45(40-21-11-9-19-38(40)44)42-28-43-46(36-17-7-6-16-35(36)42)41-27-26-31-12-4-5-15-34(31)48(41)50-47(43)33-13-2-1-3-14-33/h1-28H
• InChIKey: KRNBEHNYRYPDCA-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-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl)anthracen-9-yl]benzonitrile?

The IUPAC name of 4-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl)anthracen-9-yl]benzonitrile (CID 129182837) is 4-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl)anthracen-9-yl]benzonitrile.

What is the SMILES notation for 4-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl)anthracen-9-yl]benzonitrile?

The canonical SMILES for 4-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl)anthracen-9-yl]benzonitrile is N#Cc1ccc(-c2c3ccccc3c(-c3cc4c(-c5ccccc5)nc5c6ccccc6ccc5c4c4ccccc34)c3ccccc23)cc1.

What is the InChIKey of 4-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl)anthracen-9-yl]benzonitrile?

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

What are the key properties of 4-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl)anthracen-9-yl]benzonitrile?

4-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl)anthracen-9-yl]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-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl)anthracen-9-yl]benzonitrile is sourced from PubChem (CID 129182837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).