11-(2,6-diphenylpyrimidin-4-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

C41H25N3S — CID 138513549

About 11-(2,6-diphenylpyrimidin-4-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-(2,6-diphenylpyrimidin-4-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 138513549) has the molecular formula C41H25N3S and a molecular weight of 591.74 g/mol. Its IUPAC name is 11-(2,6-diphenylpyrimidin-4-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-(2,6-diphenylpyrimidin-4-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: 138513549
• Molecular Formula: C41H25N3S
• Molecular Weight: 591.74 g/mol
• Exact Mass: 591.18
• IUPAC Name: 11-(2,6-diphenylpyrimidin-4-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(-c2cc(-c3cc4c(-c5ccccc5)nc5ccccc5c4c4c3sc3ccccc34)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C41H25N3S/c1-4-14-26(15-5-1)34-25-35(44-41(43-34)28-18-8-3-9-19-28)31-24-32-37(38-30-21-11-13-23-36(30)45-40(31)38)29-20-10-12-22-33(29)42-39(32)27-16-6-2-7-17-27/h1-25H
• InChIKey: LXIWRPBBOUXXOY-UHFFFAOYSA-N
• XLogP: 11.21
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.74
LogP ≤ 5	11.21
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-(2,6-diphenylpyrimidin-4-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-(2,6-diphenylpyrimidin-4-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 138513549) is 11-(2,6-diphenylpyrimidin-4-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-(2,6-diphenylpyrimidin-4-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-(2,6-diphenylpyrimidin-4-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(-c2cc(-c3cc4c(-c5ccccc5)nc5ccccc5c4c4c3sc3ccccc34)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 11-(2,6-diphenylpyrimidin-4-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 LXIWRPBBOUXXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3S/c1-4-14-26(15-5-1)34-25-35(44-41(43-34)28-18-8-3-9-19-28)31-24-32-37(38-30-21-11-13-23-36(30)45-40(31)38)29-20-10-12-22-33(29)42-39(32)27-16-6-2-7-17-27/h1-25H.

What are the key properties of 11-(2,6-diphenylpyrimidin-4-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-(2,6-diphenylpyrimidin-4-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 591.74 g/mol, XLogP of 11.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2,6-diphenylpyrimidin-4-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 138513549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).