14-phenyl-11-(2-phenylquinazolin-4-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

C39H23N3S — CID 138513271

About 14-phenyl-11-(2-phenylquinazolin-4-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-(2-phenylquinazolin-4-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 138513271) has the molecular formula C39H23N3S and a molecular weight of 565.70 g/mol. Its IUPAC name is 14-phenyl-11-(2-phenylquinazolin-4-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-(2-phenylquinazolin-4-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: 138513271
• Molecular Formula: C39H23N3S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.16
• IUPAC Name: 14-phenyl-11-(2-phenylquinazolin-4-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(-c2nc(-c3cc4c(-c5ccccc5)nc5ccccc5c4c4c3sc3ccccc34)c3ccccc3n2)cc1
• InChI: InChI=1S/C39H23N3S/c1-3-13-24(14-4-1)36-29-23-30(37-27-18-8-11-21-32(27)41-39(42-37)25-15-5-2-6-16-25)38-35(28-19-9-12-22-33(28)43-38)34(29)26-17-7-10-20-31(26)40-36/h1-23H
• InChIKey: QHGDSHHETIOGPN-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	10.70
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-phenyl-11-(2-phenylquinazolin-4-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-(2-phenylquinazolin-4-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 138513271) is 14-phenyl-11-(2-phenylquinazolin-4-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-(2-phenylquinazolin-4-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-(2-phenylquinazolin-4-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(-c2nc(-c3cc4c(-c5ccccc5)nc5ccccc5c4c4c3sc3ccccc34)c3ccccc3n2)cc1.

What is the InChIKey of 14-phenyl-11-(2-phenylquinazolin-4-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 QHGDSHHETIOGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3S/c1-3-13-24(14-4-1)36-29-23-30(37-27-18-8-11-21-32(27)41-39(42-37)25-15-5-2-6-16-25)38-35(28-19-9-12-22-33(28)43-38)34(29)26-17-7-10-20-31(26)40-36/h1-23H.

What are the key properties of 14-phenyl-11-(2-phenylquinazolin-4-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-(2-phenylquinazolin-4-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 565.70 g/mol, XLogP of 10.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-phenyl-11-(2-phenylquinazolin-4-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 138513271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).