14-[4-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C61H35NOS2 — CID 155246611

About 14-[4-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

14-[4-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 155246611) has the molecular formula C61H35NOS2 and a molecular weight of 862.09 g/mol. Its IUPAC name is 14-[4-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-[4-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 155246611
• Molecular Formula: C61H35NOS2
• Molecular Weight: 862.09 g/mol
• Exact Mass: 861.22
• IUPAC Name: 14-[4-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: c1ccc(-c2c3c(cc4c(-c5ccc(-c6cc(-c7ccc8c(c7)sc7ccccc78)cc(-c7ccc8c(c7)sc7ccccc78)c6)cc5)nc5ccccc5c24)oc2ccccc23)cc1
• InChI: InChI=1S/C61H35NOS2/c1-2-12-37(13-3-1)58-59-48-16-4-8-18-51(48)62-61(50(59)35-53-60(58)49-17-5-9-19-52(49)63-53)38-24-22-36(23-25-38)41-30-42(39-26-28-46-44-14-6-10-20-54(44)64-56(46)33-39)32-43(31-41)40-27-29-47-45-15-7-11-21-55(45)65-57(47)34-40/h1-35H
• InChIKey: ZDKNQNNFCSCKSB-UHFFFAOYSA-N
• XLogP: 18.36
• TPSA: 26.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.09
LogP ≤ 5	18.36
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-[4-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 14-[4-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 155246611) is 14-[4-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 14-[4-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 14-[4-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is c1ccc(-c2c3c(cc4c(-c5ccc(-c6cc(-c7ccc8c(c7)sc7ccccc78)cc(-c7ccc8c(c7)sc7ccccc78)c6)cc5)nc5ccccc5c24)oc2ccccc23)cc1.

What is the InChIKey of 14-[4-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is ZDKNQNNFCSCKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H35NOS2/c1-2-12-37(13-3-1)58-59-48-16-4-8-18-51(48)62-61(50(59)35-53-60(58)49-17-5-9-19-52(49)63-53)38-24-22-36(23-25-38)41-30-42(39-26-28-46-44-14-6-10-20-54(44)64-56(46)33-39)32-43(31-41)40-27-29-47-45-15-7-11-21-55(45)65-57(47)34-40/h1-35H.

What are the key properties of 14-[4-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

14-[4-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 862.09 g/mol, XLogP of 18.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 155246611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).