11-(1,10-phenanthrolin-5-yl)-14-phenyl-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

C37H21N3S — CID 138513548

About 11-(1,10-phenanthrolin-5-yl)-14-phenyl-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

11-(1,10-phenanthrolin-5-yl)-14-phenyl-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 138513548) has the molecular formula C37H21N3S and a molecular weight of 539.66 g/mol. Its IUPAC name is 11-(1,10-phenanthrolin-5-yl)-14-phenyl-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: 11-(1,10-phenanthrolin-5-yl)-14-phenyl-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: 138513548
• Molecular Formula: C37H21N3S
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.15
• IUPAC Name: 11-(1,10-phenanthrolin-5-yl)-14-phenyl-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(-c2cc4cccnc4c4ncccc24)c2sc4ccccc4c23)cc1
• InChI: InChI=1S/C37H21N3S/c1-2-10-22(11-3-1)34-29-21-28(27-20-23-12-8-18-38-35(23)36-24(27)15-9-19-39-36)37-33(26-14-5-7-17-31(26)41-37)32(29)25-13-4-6-16-30(25)40-34/h1-21H
• InChIKey: WZUAVCAIUJXUQH-UHFFFAOYSA-N
• XLogP: 10.19
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	10.19
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 11-(1,10-phenanthrolin-5-yl)-14-phenyl-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 11-(1,10-phenanthrolin-5-yl)-14-phenyl-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 138513548) is 11-(1,10-phenanthrolin-5-yl)-14-phenyl-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 11-(1,10-phenanthrolin-5-yl)-14-phenyl-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 11-(1,10-phenanthrolin-5-yl)-14-phenyl-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(-c2cc4cccnc4c4ncccc24)c2sc4ccccc4c23)cc1.

What is the InChIKey of 11-(1,10-phenanthrolin-5-yl)-14-phenyl-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 WZUAVCAIUJXUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N3S/c1-2-10-22(11-3-1)34-29-21-28(27-20-23-12-8-18-38-35(23)36-24(27)15-9-19-39-36)37-33(26-14-5-7-17-31(26)41-37)32(29)25-13-4-6-16-30(25)40-34/h1-21H.

What are the key properties of 11-(1,10-phenanthrolin-5-yl)-14-phenyl-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?

11-(1,10-phenanthrolin-5-yl)-14-phenyl-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 539.66 g/mol, XLogP of 10.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(1,10-phenanthrolin-5-yl)-14-phenyl-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 138513548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).