18-[7-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene

C53H31N3OS — CID 164940091

About 18-[7-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene

18-[7-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene (PubChem CID 164940091) has the molecular formula C53H31N3OS and a molecular weight of 757.92 g/mol. Its IUPAC name is 18-[7-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene.

Molecular Properties

• Compound Name: 18-[7-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
• PubChem CID: 164940091
• Molecular Formula: C53H31N3OS
• Molecular Weight: 757.92 g/mol
• Exact Mass: 757.22
• IUPAC Name: 18-[7-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
• SMILES: c1ccc(-c2cc(-c3ccc4c(c3)oc3c(-c5ccc6c(c5)nc(-c5ccccc5)c5ccc7sc8ccccc8c7c56)cccc34)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C53H31N3OS/c1-4-13-32(14-5-1)43-31-44(56-53(55-43)34-17-8-3-9-18-34)36-24-25-38-39-21-12-20-37(52(39)57-46(38)30-36)35-23-26-40-45(29-35)54-51(33-15-6-2-7-16-33)42-27-28-48-50(49(40)42)41-19-10-11-22-47(41)58-48/h1-31H
• InChIKey: XGNJPLWZHWNEEM-UHFFFAOYSA-N
• XLogP: 14.78
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.92
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[7-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?

The IUPAC name of 18-[7-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene (CID 164940091) is 18-[7-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene.

What is the SMILES notation for 18-[7-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?

The canonical SMILES for 18-[7-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene is c1ccc(-c2cc(-c3ccc4c(c3)oc3c(-c5ccc6c(c5)nc(-c5ccccc5)c5ccc7sc8ccccc8c7c56)cccc34)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 18-[7-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?

The InChIKey is XGNJPLWZHWNEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N3OS/c1-4-13-32(14-5-1)43-31-44(56-53(55-43)34-17-8-3-9-18-34)36-24-25-38-39-21-12-20-37(52(39)57-46(38)30-36)35-23-26-40-45(29-35)54-51(33-15-6-2-7-16-33)42-27-28-48-50(49(40)42)41-19-10-11-22-47(41)58-48/h1-31H.

What are the key properties of 18-[7-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?

18-[7-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene has a molecular weight of 757.92 g/mol, XLogP of 14.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[7-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene is sourced from PubChem (CID 164940091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).