14-phenyl-11-(3-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

C56H34N2S — CID 138513295

About 14-phenyl-11-(3-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

14-phenyl-11-(3-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (PubChem CID 138513295) has the molecular formula C56H34N2S and a molecular weight of 766.97 g/mol. Its IUPAC name is 14-phenyl-11-(3-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-phenyl-11-(3-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
• PubChem CID: 138513295
• Molecular Formula: C56H34N2S
• Molecular Weight: 766.97 g/mol
• Exact Mass: 766.24
• IUPAC Name: 14-phenyl-11-(3-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc3ccccc3c3c2cc(-c2cccc(N4c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)c2)c2sc4ccccc4c23)cc1
• InChI: InChI=1S/C56H34N2S/c1-2-17-35(18-3-1)54-43-34-42(55-53(41-24-7-15-32-51(41)59-55)52(43)40-23-6-12-29-48(40)57-54)36-19-16-20-37(33-36)58-49-30-13-10-27-46(49)56(47-28-11-14-31-50(47)58)44-25-8-4-21-38(44)39-22-5-9-26-45(39)56/h1-34H
• InChIKey: VOYCWVYFZWOEQG-UHFFFAOYSA-N
• XLogP: 15.24
• TPSA: 16.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.97
LogP ≤ 5	15.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-phenyl-11-(3-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The IUPAC name of 14-phenyl-11-(3-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (CID 138513295) is 14-phenyl-11-(3-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.

What is the SMILES notation for 14-phenyl-11-(3-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The canonical SMILES for 14-phenyl-11-(3-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is c1ccc(-c2nc3ccccc3c3c2cc(-c2cccc(N4c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)c2)c2sc4ccccc4c23)cc1.

What is the InChIKey of 14-phenyl-11-(3-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The InChIKey is VOYCWVYFZWOEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N2S/c1-2-17-35(18-3-1)54-43-34-42(55-53(41-24-7-15-32-51(41)59-55)52(43)40-23-6-12-29-48(40)57-54)36-19-16-20-37(33-36)58-49-30-13-10-27-46(49)56(47-28-11-14-31-50(47)58)44-25-8-4-21-38(44)39-22-5-9-26-45(39)56/h1-34H.

What are the key properties of 14-phenyl-11-(3-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

14-phenyl-11-(3-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene has a molecular weight of 766.97 g/mol, XLogP of 15.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-phenyl-11-(3-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is sourced from PubChem (CID 138513295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).