14-phenyl-11-quinolin-8-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

C34H20N2S — CID 138513263

About 14-phenyl-11-quinolin-8-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-phenyl-11-quinolin-8-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 138513263) has the molecular formula C34H20N2S and a molecular weight of 488.62 g/mol. Its IUPAC name is 14-phenyl-11-quinolin-8-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-phenyl-11-quinolin-8-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: 138513263
• Molecular Formula: C34H20N2S
• Molecular Weight: 488.62 g/mol
• Exact Mass: 488.13
• IUPAC Name: 14-phenyl-11-quinolin-8-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(-c2nc3ccccc3c3c2cc(-c2cccc4cccnc24)c2sc4ccccc4c23)cc1
• InChI: InChI=1S/C34H20N2S/c1-2-10-22(11-3-1)33-27-20-26(23-16-8-12-21-13-9-19-35-32(21)23)34-31(25-15-5-7-18-29(25)37-34)30(27)24-14-4-6-17-28(24)36-33/h1-20H
• InChIKey: ARZUQNSYWLIOCC-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.62
LogP ≤ 5	9.64
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-quinolin-8-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-phenyl-11-quinolin-8-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 138513263) is 14-phenyl-11-quinolin-8-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-phenyl-11-quinolin-8-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-phenyl-11-quinolin-8-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(-c2nc3ccccc3c3c2cc(-c2cccc4cccnc24)c2sc4ccccc4c23)cc1.

What is the InChIKey of 14-phenyl-11-quinolin-8-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 ARZUQNSYWLIOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N2S/c1-2-10-22(11-3-1)33-27-20-26(23-16-8-12-21-13-9-19-35-32(21)23)34-31(25-15-5-7-18-29(25)37-34)30(27)24-14-4-6-17-28(24)36-33/h1-20H.

What are the key properties of 14-phenyl-11-quinolin-8-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-phenyl-11-quinolin-8-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 488.62 g/mol, XLogP of 9.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-phenyl-11-quinolin-8-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 138513263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).