11-[4-[2,6-di(dibenzothiophen-3-yl)pyrimidin-4-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

C59H33N3S3 — CID 138513580

About 11-[4-[2,6-di(dibenzothiophen-3-yl)pyrimidin-4-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-[4-[2,6-di(dibenzothiophen-3-yl)pyrimidin-4-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 138513580) has the molecular formula C59H33N3S3 and a molecular weight of 880.13 g/mol. Its IUPAC name is 11-[4-[2,6-di(dibenzothiophen-3-yl)pyrimidin-4-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-[4-[2,6-di(dibenzothiophen-3-yl)pyrimidin-4-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: 138513580
• Molecular Formula: C59H33N3S3
• Molecular Weight: 880.13 g/mol
• Exact Mass: 879.18
• IUPAC Name: 11-[4-[2,6-di(dibenzothiophen-3-yl)pyrimidin-4-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(-c2nc3ccccc3c3c2cc(-c2ccc(-c4cc(-c5ccc6c(c5)sc5ccccc56)nc(-c5ccc6c(c5)sc5ccccc56)n4)cc2)c2sc4ccccc4c23)cc1
• InChI: InChI=1S/C59H33N3S3/c1-2-12-36(13-3-1)57-46-32-45(58-56(44-17-7-11-21-52(44)65-58)55(46)43-16-4-8-18-47(43)60-57)34-22-24-35(25-23-34)48-33-49(37-26-28-41-39-14-5-9-19-50(39)63-53(41)30-37)62-59(61-48)38-27-29-42-40-15-6-10-20-51(40)64-54(42)31-38/h1-33H
• InChIKey: OSDNTRPGGGUFHY-UHFFFAOYSA-N
• XLogP: 17.62
• TPSA: 38.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.13
LogP ≤ 5	17.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[4-[2,6-di(dibenzothiophen-3-yl)pyrimidin-4-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-[4-[2,6-di(dibenzothiophen-3-yl)pyrimidin-4-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 138513580) is 11-[4-[2,6-di(dibenzothiophen-3-yl)pyrimidin-4-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-[4-[2,6-di(dibenzothiophen-3-yl)pyrimidin-4-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-[4-[2,6-di(dibenzothiophen-3-yl)pyrimidin-4-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(-c2nc3ccccc3c3c2cc(-c2ccc(-c4cc(-c5ccc6c(c5)sc5ccccc56)nc(-c5ccc6c(c5)sc5ccccc56)n4)cc2)c2sc4ccccc4c23)cc1.

What is the InChIKey of 11-[4-[2,6-di(dibenzothiophen-3-yl)pyrimidin-4-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 OSDNTRPGGGUFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H33N3S3/c1-2-12-36(13-3-1)57-46-32-45(58-56(44-17-7-11-21-52(44)65-58)55(46)43-16-4-8-18-47(43)60-57)34-22-24-35(25-23-34)48-33-49(37-26-28-41-39-14-5-9-19-50(39)63-53(41)30-37)62-59(61-48)38-27-29-42-40-15-6-10-20-51(40)64-54(42)31-38/h1-33H.

What are the key properties of 11-[4-[2,6-di(dibenzothiophen-3-yl)pyrimidin-4-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-[4-[2,6-di(dibenzothiophen-3-yl)pyrimidin-4-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 880.13 g/mol, XLogP of 17.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-[2,6-di(dibenzothiophen-3-yl)pyrimidin-4-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 138513580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).