14-phenyl-11-pyrimidin-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

C29H17N3S — CID 138513545

About 14-phenyl-11-pyrimidin-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-pyrimidin-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 138513545) has the molecular formula C29H17N3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 14-phenyl-11-pyrimidin-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-pyrimidin-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: 138513545
• Molecular Formula: C29H17N3S
• Molecular Weight: 439.54 g/mol
• Exact Mass: 439.11
• IUPAC Name: 14-phenyl-11-pyrimidin-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(-c2nc3ccccc3c3c2cc(-c2ccncn2)c2sc4ccccc4c23)cc1
• InChI: InChI=1S/C29H17N3S/c1-2-8-18(9-3-1)28-22-16-21(23-14-15-30-17-31-23)29-27(20-11-5-7-13-25(20)33-29)26(22)19-10-4-6-12-24(19)32-28/h1-17H
• InChIKey: LVGDFNJHGJGNHX-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.54
LogP ≤ 5	7.88
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-pyrimidin-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-pyrimidin-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 138513545) is 14-phenyl-11-pyrimidin-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-pyrimidin-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-pyrimidin-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(-c2nc3ccccc3c3c2cc(-c2ccncn2)c2sc4ccccc4c23)cc1.

What is the InChIKey of 14-phenyl-11-pyrimidin-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 LVGDFNJHGJGNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17N3S/c1-2-8-18(9-3-1)28-22-16-21(23-14-15-30-17-31-23)29-27(20-11-5-7-13-25(20)33-29)26(22)19-10-4-6-12-24(19)32-28/h1-17H.

What are the key properties of 14-phenyl-11-pyrimidin-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-pyrimidin-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 439.54 g/mol, XLogP of 7.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-phenyl-11-pyrimidin-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 138513545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).