14-(9,9-diphenylfluoren-2-yl)-11-(1,10-phenanthrolin-2-yl)-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

C56H33N3S — CID 138513355

About 14-(9,9-diphenylfluoren-2-yl)-11-(1,10-phenanthrolin-2-yl)-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-(9,9-diphenylfluoren-2-yl)-11-(1,10-phenanthrolin-2-yl)-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 138513355) has the molecular formula C56H33N3S and a molecular weight of 779.97 g/mol. Its IUPAC name is 14-(9,9-diphenylfluoren-2-yl)-11-(1,10-phenanthrolin-2-yl)-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-(9,9-diphenylfluoren-2-yl)-11-(1,10-phenanthrolin-2-yl)-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: 138513355
• Molecular Formula: C56H33N3S
• Molecular Weight: 779.97 g/mol
• Exact Mass: 779.24
• IUPAC Name: 14-(9,9-diphenylfluoren-2-yl)-11-(1,10-phenanthrolin-2-yl)-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(C2(c3ccccc3)c3ccccc3-c3ccc(-c4nc5ccccc5c5c4cc(-c4ccc6ccc7cccnc7c6n4)c4sc6ccccc6c45)cc32)cc1
• InChI: InChI=1S/C56H33N3S/c1-3-15-37(16-4-1)56(38-17-5-2-6-18-38)45-22-10-7-19-39(45)40-29-27-36(32-46(40)56)52-44-33-43(48-30-28-35-26-25-34-14-13-31-57-53(34)54(35)59-48)55-51(42-21-9-12-24-49(42)60-55)50(44)41-20-8-11-23-47(41)58-52/h1-33H
• InChIKey: VWNFLCSMXSQCHP-UHFFFAOYSA-N
• XLogP: 14.55
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.97
LogP ≤ 5	14.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-(9,9-diphenylfluoren-2-yl)-11-(1,10-phenanthrolin-2-yl)-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-(9,9-diphenylfluoren-2-yl)-11-(1,10-phenanthrolin-2-yl)-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 138513355) is 14-(9,9-diphenylfluoren-2-yl)-11-(1,10-phenanthrolin-2-yl)-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-(9,9-diphenylfluoren-2-yl)-11-(1,10-phenanthrolin-2-yl)-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-(9,9-diphenylfluoren-2-yl)-11-(1,10-phenanthrolin-2-yl)-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(C2(c3ccccc3)c3ccccc3-c3ccc(-c4nc5ccccc5c5c4cc(-c4ccc6ccc7cccnc7c6n4)c4sc6ccccc6c45)cc32)cc1.

What is the InChIKey of 14-(9,9-diphenylfluoren-2-yl)-11-(1,10-phenanthrolin-2-yl)-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 VWNFLCSMXSQCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33N3S/c1-3-15-37(16-4-1)56(38-17-5-2-6-18-38)45-22-10-7-19-39(45)40-29-27-36(32-46(40)56)52-44-33-43(48-30-28-35-26-25-34-14-13-31-57-53(34)54(35)59-48)55-51(42-21-9-12-24-49(42)60-55)50(44)41-20-8-11-23-47(41)58-52/h1-33H.

What are the key properties of 14-(9,9-diphenylfluoren-2-yl)-11-(1,10-phenanthrolin-2-yl)-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-(9,9-diphenylfluoren-2-yl)-11-(1,10-phenanthrolin-2-yl)-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 779.97 g/mol, XLogP of 14.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(9,9-diphenylfluoren-2-yl)-11-(1,10-phenanthrolin-2-yl)-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 138513355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).