11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-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

C47H29N3S — CID 138513268

About 11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-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-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-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 138513268) has the molecular formula C47H29N3S and a molecular weight of 667.84 g/mol. Its IUPAC name is 11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-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-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-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: 138513268
• Molecular Formula: C47H29N3S
• Molecular Weight: 667.84 g/mol
• Exact Mass: 667.21
• IUPAC Name: 11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-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(-c3ccccc3)nc(-c3cccc(-c4cc5c(-c6ccccc6)nc6ccccc6c5c5c4sc4ccccc45)c3)n2)cc1
• InChI: InChI=1S/C47H29N3S/c1-4-15-30(16-5-1)40-29-41(31-17-6-2-7-18-31)50-47(49-40)34-22-14-21-33(27-34)37-28-38-43(44-36-24-11-13-26-42(36)51-46(37)44)35-23-10-12-25-39(35)48-45(38)32-19-8-3-9-20-32/h1-29H
• InChIKey: BWIYOKPKWHQQHX-UHFFFAOYSA-N
• XLogP: 12.88
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.84
LogP ≤ 5	12.88
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 11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-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-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-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 138513268) is 11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-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-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-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-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-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(-c3ccccc3)nc(-c3cccc(-c4cc5c(-c6ccccc6)nc6ccccc6c5c5c4sc4ccccc45)c3)n2)cc1.

What is the InChIKey of 11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-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 BWIYOKPKWHQQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3S/c1-4-15-30(16-5-1)40-29-41(31-17-6-2-7-18-31)50-47(49-40)34-22-14-21-33(27-34)37-28-38-43(44-36-24-11-13-26-42(36)51-46(37)44)35-23-10-12-25-39(35)48-45(38)32-19-8-3-9-20-32/h1-29H.

What are the key properties of 11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-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-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-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 667.84 g/mol, XLogP of 12.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-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 138513268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).