2-[3-(4-dibenzothiophen-1-ylphenyl)phenyl]-14-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;2-[3-(4-dibenzothiophen-2-ylphenyl)phenyl]-14-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;2-[3-(4-dibenzothiophen-3-ylphenyl)phenyl]-14-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

C147H87N3O3S3 — CID 157221514

About 2-[3-(4-dibenzothiophen-1-ylphenyl)phenyl]-14-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;2-[3-(4-dibenzothiophen-2-ylphenyl)phenyl]-14-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;2-[3-(4-dibenzothiophen-3-ylphenyl)phenyl]-14-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

2-[3-(4-dibenzothiophen-1-ylphenyl)phenyl]-14-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;2-[3-(4-dibenzothiophen-2-ylphenyl)phenyl]-14-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;2-[3-(4-dibenzothiophen-3-ylphenyl)phenyl]-14-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 157221514) has the molecular formula C147H87N3O3S3 and a molecular weight of 2039.53 g/mol. Its IUPAC name is 2-[3-(4-dibenzothiophen-1-ylphenyl)phenyl]-14-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;2-[3-(4-dibenzothiophen-2-ylphenyl)phenyl]-14-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;2-[3-(4-dibenzothiophen-3-ylphenyl)phenyl]-14-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: 2-[3-(4-dibenzothiophen-1-ylphenyl)phenyl]-14-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;2-[3-(4-dibenzothiophen-2-ylphenyl)phenyl]-14-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;2-[3-(4-dibenzothiophen-3-ylphenyl)phenyl]-14-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: 157221514
• Molecular Formula: C147H87N3O3S3
• Molecular Weight: 2039.53 g/mol
• Exact Mass: 2037.59
• IUPAC Name: 2-[3-(4-dibenzothiophen-1-ylphenyl)phenyl]-14-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;2-[3-(4-dibenzothiophen-2-ylphenyl)phenyl]-14-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;2-[3-(4-dibenzothiophen-3-ylphenyl)phenyl]-14-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(-c2nc3ccccc3c3c(-c4cccc(-c5ccc(-c6ccc7c(c6)sc6ccccc67)cc5)c4)c4c(cc23)oc2ccccc24)cc1.c1ccc(-c2nc3ccccc3c3c(-c4cccc(-c5ccc(-c6ccc7sc8ccccc8c7c6)cc5)c4)c4c(cc23)oc2ccccc24)cc1.c1ccc(-c2nc3ccccc3c3c(-c4cccc(-c5ccc(-c6cccc7sc8ccccc8c67)cc5)c4)c4c(cc23)oc2ccccc24)cc1
• InChI: InChI=1S/3C49H29NOS/c1-2-12-32(13-3-1)49-39-29-42-48(37-17-5-8-21-41(37)51-42)45(47(39)36-16-4-7-20-40(36)50-49)34-15-10-14-33(28-34)30-24-26-31(27-25-30)35-19-11-23-44-46(35)38-18-6-9-22-43(38)52-44;1-2-11-32(12-3-1)49-40-29-43-48(39-17-5-8-19-42(39)51-43)46(47(40)38-16-4-7-18-41(38)50-49)35-14-10-13-33(27-35)30-21-23-31(24-22-30)34-25-26-37-36-15-6-9-20-44(36)52-45(37)28-34;1-2-11-32(12-3-1)49-40-29-43-48(38-17-5-8-19-42(38)51-43)46(47(40)37-16-4-7-18-41(37)50-49)35-14-10-13-33(27-35)30-21-23-31(24-22-30)34-25-26-45-39(28-34)36-15-6-9-20-44(36)52-45/h3*1-29H
• InChIKey: ATAXNASOKUDWLZ-UHFFFAOYSA-N
• XLogP: 42.97
• TPSA: 78.09 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2039.53
LogP ≤ 5	42.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-dibenzothiophen-1-ylphenyl)phenyl]-14-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;2-[3-(4-dibenzothiophen-2-ylphenyl)phenyl]-14-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;2-[3-(4-dibenzothiophen-3-ylphenyl)phenyl]-14-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 2-[3-(4-dibenzothiophen-1-ylphenyl)phenyl]-14-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;2-[3-(4-dibenzothiophen-2-ylphenyl)phenyl]-14-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;2-[3-(4-dibenzothiophen-3-ylphenyl)phenyl]-14-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 157221514) is 2-[3-(4-dibenzothiophen-1-ylphenyl)phenyl]-14-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;2-[3-(4-dibenzothiophen-2-ylphenyl)phenyl]-14-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;2-[3-(4-dibenzothiophen-3-ylphenyl)phenyl]-14-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 2-[3-(4-dibenzothiophen-1-ylphenyl)phenyl]-14-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;2-[3-(4-dibenzothiophen-2-ylphenyl)phenyl]-14-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;2-[3-(4-dibenzothiophen-3-ylphenyl)phenyl]-14-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 2-[3-(4-dibenzothiophen-1-ylphenyl)phenyl]-14-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;2-[3-(4-dibenzothiophen-2-ylphenyl)phenyl]-14-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;2-[3-(4-dibenzothiophen-3-ylphenyl)phenyl]-14-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(-c2nc3ccccc3c3c(-c4cccc(-c5ccc(-c6ccc7c(c6)sc6ccccc67)cc5)c4)c4c(cc23)oc2ccccc24)cc1.c1ccc(-c2nc3ccccc3c3c(-c4cccc(-c5ccc(-c6ccc7sc8ccccc8c7c6)cc5)c4)c4c(cc23)oc2ccccc24)cc1.c1ccc(-c2nc3ccccc3c3c(-c4cccc(-c5ccc(-c6cccc7sc8ccccc8c67)cc5)c4)c4c(cc23)oc2ccccc24)cc1.

What is the InChIKey of 2-[3-(4-dibenzothiophen-1-ylphenyl)phenyl]-14-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;2-[3-(4-dibenzothiophen-2-ylphenyl)phenyl]-14-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;2-[3-(4-dibenzothiophen-3-ylphenyl)phenyl]-14-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 ATAXNASOKUDWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C49H29NOS/c1-2-12-32(13-3-1)49-39-29-42-48(37-17-5-8-21-41(37)51-42)45(47(39)36-16-4-7-20-40(36)50-49)34-15-10-14-33(28-34)30-24-26-31(27-25-30)35-19-11-23-44-46(35)38-18-6-9-22-43(38)52-44;1-2-11-32(12-3-1)49-40-29-43-48(39-17-5-8-19-42(39)51-43)46(47(40)38-16-4-7-18-41(38)50-49)35-14-10-13-33(27-35)30-21-23-31(24-22-30)34-25-26-37-36-15-6-9-20-44(36)52-45(37)28-34;1-2-11-32(12-3-1)49-40-29-43-48(38-17-5-8-19-42(38)51-43)46(47(40)37-16-4-7-18-41(37)50-49)35-14-10-13-33(27-35)30-21-23-31(24-22-30)34-25-26-45-39(28-34)36-15-6-9-20-44(36)52-45/h3*1-29H.

What are the key properties of 2-[3-(4-dibenzothiophen-1-ylphenyl)phenyl]-14-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;2-[3-(4-dibenzothiophen-2-ylphenyl)phenyl]-14-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;2-[3-(4-dibenzothiophen-3-ylphenyl)phenyl]-14-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?

2-[3-(4-dibenzothiophen-1-ylphenyl)phenyl]-14-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;2-[3-(4-dibenzothiophen-2-ylphenyl)phenyl]-14-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;2-[3-(4-dibenzothiophen-3-ylphenyl)phenyl]-14-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 2039.53 g/mol, XLogP of 42.97, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-dibenzothiophen-1-ylphenyl)phenyl]-14-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;2-[3-(4-dibenzothiophen-2-ylphenyl)phenyl]-14-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;2-[3-(4-dibenzothiophen-3-ylphenyl)phenyl]-14-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 157221514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).