14-(4-dibenzothiophen-3-ylphenyl)-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-dibenzothiophen-4-ylphenyl)-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

C86H50N2O2S2 — CID 158536361

About 14-(4-dibenzothiophen-3-ylphenyl)-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-dibenzothiophen-4-ylphenyl)-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-dibenzothiophen-3-ylphenyl)-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-dibenzothiophen-4-ylphenyl)-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 158536361) has the molecular formula C86H50N2O2S2 and a molecular weight of 1207.49 g/mol. Its IUPAC name is 14-(4-dibenzothiophen-3-ylphenyl)-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-dibenzothiophen-4-ylphenyl)-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-dibenzothiophen-3-ylphenyl)-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-dibenzothiophen-4-ylphenyl)-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: 158536361
• Molecular Formula: C86H50N2O2S2
• Molecular Weight: 1207.49 g/mol
• Exact Mass: 1206.33
• IUPAC Name: 14-(4-dibenzothiophen-3-ylphenyl)-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-dibenzothiophen-4-ylphenyl)-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(-c6ccc7c(c6)sc6ccccc67)cc5)nc5ccccc5c24)oc2ccccc23)cc1.c1ccc(-c2c3c(cc4c(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)nc5ccccc5c24)oc2ccccc23)cc1
• InChI: InChI=1S/2C43H25NOS/c1-2-11-27(12-3-1)39-40-32-14-4-7-18-35(32)44-42(34(40)25-37-41(39)33-15-5-8-19-36(33)45-37)28-23-21-26(22-24-28)29-16-10-17-31-30-13-6-9-20-38(30)46-43(29)31;1-2-10-27(11-3-1)40-41-32-13-4-7-15-35(32)44-43(34(41)25-37-42(40)33-14-5-8-16-36(33)45-37)28-20-18-26(19-21-28)29-22-23-31-30-12-6-9-17-38(30)46-39(31)24-29/h2*1-25H
• InChIKey: HNZINVGPXYOAPE-UHFFFAOYSA-N
• XLogP: 25.31
• TPSA: 52.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1207.49
LogP ≤ 5	25.31
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 14-(4-dibenzothiophen-3-ylphenyl)-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-dibenzothiophen-4-ylphenyl)-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-dibenzothiophen-3-ylphenyl)-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-dibenzothiophen-4-ylphenyl)-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 158536361) is 14-(4-dibenzothiophen-3-ylphenyl)-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-dibenzothiophen-4-ylphenyl)-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-dibenzothiophen-3-ylphenyl)-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-dibenzothiophen-4-ylphenyl)-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-dibenzothiophen-3-ylphenyl)-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-dibenzothiophen-4-ylphenyl)-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(-c6ccc7c(c6)sc6ccccc67)cc5)nc5ccccc5c24)oc2ccccc23)cc1.c1ccc(-c2c3c(cc4c(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)nc5ccccc5c24)oc2ccccc23)cc1.

What is the InChIKey of 14-(4-dibenzothiophen-3-ylphenyl)-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-dibenzothiophen-4-ylphenyl)-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 HNZINVGPXYOAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C43H25NOS/c1-2-11-27(12-3-1)39-40-32-14-4-7-18-35(32)44-42(34(40)25-37-41(39)33-15-5-8-19-36(33)45-37)28-23-21-26(22-24-28)29-16-10-17-31-30-13-6-9-20-38(30)46-43(29)31;1-2-10-27(11-3-1)40-41-32-13-4-7-15-35(32)44-43(34(41)25-37-42(40)33-14-5-8-16-36(33)45-37)28-20-18-26(19-21-28)29-22-23-31-30-12-6-9-17-38(30)46-39(31)24-29/h2*1-25H.

What are the key properties of 14-(4-dibenzothiophen-3-ylphenyl)-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-dibenzothiophen-4-ylphenyl)-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-dibenzothiophen-3-ylphenyl)-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-dibenzothiophen-4-ylphenyl)-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 1207.49 g/mol, XLogP of 25.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-dibenzothiophen-3-ylphenyl)-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-dibenzothiophen-4-ylphenyl)-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 158536361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).