8-[9-(4-fluorophenyl)-10-phenylanthracen-2-yl]-17-phenyl-13,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene

C47H29FN2 — CID 122524563

About 8-[9-(4-fluorophenyl)-10-phenylanthracen-2-yl]-17-phenyl-13,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene

8-[9-(4-fluorophenyl)-10-phenylanthracen-2-yl]-17-phenyl-13,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene (PubChem CID 122524563) has the molecular formula C47H29FN2 and a molecular weight of 640.76 g/mol. Its IUPAC name is 8-[9-(4-fluorophenyl)-10-phenylanthracen-2-yl]-17-phenyl-13,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene.

Molecular Properties

• Compound Name: 8-[9-(4-fluorophenyl)-10-phenylanthracen-2-yl]-17-phenyl-13,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
• PubChem CID: 122524563
• Molecular Formula: C47H29FN2
• Molecular Weight: 640.76 g/mol
• Exact Mass: 640.23
• IUPAC Name: 8-[9-(4-fluorophenyl)-10-phenylanthracen-2-yl]-17-phenyl-13,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
• SMILES: Fc1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccc(-c4cc5c6cnccc6n(-c6ccccc6)c5c5ccccc45)cc23)cc1
• InChI: InChI=1S/C47H29FN2/c48-33-22-19-31(20-23-33)46-37-17-9-8-16-36(37)45(30-11-3-1-4-12-30)38-24-21-32(27-41(38)46)40-28-42-43-29-49-26-25-44(43)50(34-13-5-2-6-14-34)47(42)39-18-10-7-15-35(39)40/h1-29H
• InChIKey: XSBKQFDOAHFODR-UHFFFAOYSA-N
• XLogP: 12.78
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.76
LogP ≤ 5	12.78
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 8-[9-(4-fluorophenyl)-10-phenylanthracen-2-yl]-17-phenyl-13,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene?

The IUPAC name of 8-[9-(4-fluorophenyl)-10-phenylanthracen-2-yl]-17-phenyl-13,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene (CID 122524563) is 8-[9-(4-fluorophenyl)-10-phenylanthracen-2-yl]-17-phenyl-13,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene.

What is the SMILES notation for 8-[9-(4-fluorophenyl)-10-phenylanthracen-2-yl]-17-phenyl-13,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene?

The canonical SMILES for 8-[9-(4-fluorophenyl)-10-phenylanthracen-2-yl]-17-phenyl-13,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene is Fc1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccc(-c4cc5c6cnccc6n(-c6ccccc6)c5c5ccccc45)cc23)cc1.

What is the InChIKey of 8-[9-(4-fluorophenyl)-10-phenylanthracen-2-yl]-17-phenyl-13,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene?

The InChIKey is XSBKQFDOAHFODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29FN2/c48-33-22-19-31(20-23-33)46-37-17-9-8-16-36(37)45(30-11-3-1-4-12-30)38-24-21-32(27-41(38)46)40-28-42-43-29-49-26-25-44(43)50(34-13-5-2-6-14-34)47(42)39-18-10-7-15-35(39)40/h1-29H.

What are the key properties of 8-[9-(4-fluorophenyl)-10-phenylanthracen-2-yl]-17-phenyl-13,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene?

8-[9-(4-fluorophenyl)-10-phenylanthracen-2-yl]-17-phenyl-13,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene has a molecular weight of 640.76 g/mol, XLogP of 12.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[9-(4-fluorophenyl)-10-phenylanthracen-2-yl]-17-phenyl-13,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene is sourced from PubChem (CID 122524563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).