12-[3-(10-anthracen-2-ylanthracen-9-yl)phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene

C54H32N2 — CID 122466508

About 12-[3-(10-anthracen-2-ylanthracen-9-yl)phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene

12-[3-(10-anthracen-2-ylanthracen-9-yl)phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene (PubChem CID 122466508) has the molecular formula C54H32N2 and a molecular weight of 708.86 g/mol. Its IUPAC name is 12-[3-(10-anthracen-2-ylanthracen-9-yl)phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene.

Molecular Properties

• Compound Name: 12-[3-(10-anthracen-2-ylanthracen-9-yl)phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
• PubChem CID: 122466508
• Molecular Formula: C54H32N2
• Molecular Weight: 708.86 g/mol
• Exact Mass: 708.26
• IUPAC Name: 12-[3-(10-anthracen-2-ylanthracen-9-yl)phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
• SMILES: c1ccc(-c2nc(-c3cccc(-c4c5ccccc5c(-c5ccc6cc7ccccc7cc6c5)c5ccccc45)c3)nc3c2-c2cccc4cccc-3c24)cc1
• InChI: InChI=1S/C54H32N2/c1-2-13-34(14-3-1)52-51-46-25-11-17-33-18-12-26-47(48(33)46)53(51)56-54(55-52)40-20-10-19-38(31-40)49-42-21-6-8-23-44(42)50(45-24-9-7-22-43(45)49)39-28-27-37-29-35-15-4-5-16-36(35)30-41(37)32-39/h1-32H
• InChIKey: LHVLLPBKIVFCNL-UHFFFAOYSA-N
• XLogP: 14.56
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.86
LogP ≤ 5	14.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[3-(10-anthracen-2-ylanthracen-9-yl)phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene?

The IUPAC name of 12-[3-(10-anthracen-2-ylanthracen-9-yl)phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene (CID 122466508) is 12-[3-(10-anthracen-2-ylanthracen-9-yl)phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene.

What is the SMILES notation for 12-[3-(10-anthracen-2-ylanthracen-9-yl)phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene?

The canonical SMILES for 12-[3-(10-anthracen-2-ylanthracen-9-yl)phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene is c1ccc(-c2nc(-c3cccc(-c4c5ccccc5c(-c5ccc6cc7ccccc7cc6c5)c5ccccc45)c3)nc3c2-c2cccc4cccc-3c24)cc1.

What is the InChIKey of 12-[3-(10-anthracen-2-ylanthracen-9-yl)phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene?

The InChIKey is LHVLLPBKIVFCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N2/c1-2-13-34(14-3-1)52-51-46-25-11-17-33-18-12-26-47(48(33)46)53(51)56-54(55-52)40-20-10-19-38(31-40)49-42-21-6-8-23-44(42)50(45-24-9-7-22-43(45)49)39-28-27-37-29-35-15-4-5-16-36(35)30-41(37)32-39/h1-32H.

What are the key properties of 12-[3-(10-anthracen-2-ylanthracen-9-yl)phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene?

12-[3-(10-anthracen-2-ylanthracen-9-yl)phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene has a molecular weight of 708.86 g/mol, XLogP of 14.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-(10-anthracen-2-ylanthracen-9-yl)phenyl]-14-phenyl-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene is sourced from PubChem (CID 122466508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).