2-[3-(4-dibenzothiophen-4-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

C49H29NOS — CID 155246281

About 2-[3-(4-dibenzothiophen-4-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-4-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 155246281) has the molecular formula C49H29NOS and a molecular weight of 679.84 g/mol. Its IUPAC name is 2-[3-(4-dibenzothiophen-4-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-4-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: 155246281
• Molecular Formula: C49H29NOS
• Molecular Weight: 679.84 g/mol
• Exact Mass: 679.20
• IUPAC Name: 2-[3-(4-dibenzothiophen-4-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(-c6cccc7c6sc6ccccc67)cc5)c4)c4c(cc23)oc2ccccc24)cc1
• InChI: InChI=1S/C49H29NOS/c1-2-12-32(13-3-1)48-40-29-43-47(39-18-5-8-22-42(39)51-43)45(46(40)38-17-4-7-21-41(38)50-48)34-15-10-14-33(28-34)30-24-26-31(27-25-30)35-19-11-20-37-36-16-6-9-23-44(36)52-49(35)37/h1-29H
• InChIKey: HMQDLYYZVPCKNU-UHFFFAOYSA-N
• XLogP: 14.32
• TPSA: 26.03 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.84
LogP ≤ 5	14.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-4-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-4-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 155246281) is 2-[3-(4-dibenzothiophen-4-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-4-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-4-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(-c6cccc7c6sc6ccccc67)cc5)c4)c4c(cc23)oc2ccccc24)cc1.

What is the InChIKey of 2-[3-(4-dibenzothiophen-4-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 HMQDLYYZVPCKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29NOS/c1-2-12-32(13-3-1)48-40-29-43-47(39-18-5-8-22-42(39)51-43)45(46(40)38-17-4-7-21-41(38)50-48)34-15-10-14-33(28-34)30-24-26-31(27-25-30)35-19-11-20-37-36-16-6-9-23-44(36)52-49(35)37/h1-29H.

What are the key properties of 2-[3-(4-dibenzothiophen-4-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-4-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 679.84 g/mol, XLogP of 14.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-dibenzothiophen-4-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 155246281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).