9-(4-dibenzothiophen-4-ylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

C43H26N2S — CID 129122464

About 9-(4-dibenzothiophen-4-ylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

9-(4-dibenzothiophen-4-ylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (PubChem CID 129122464) has the molecular formula C43H26N2S and a molecular weight of 602.76 g/mol. Its IUPAC name is 9-(4-dibenzothiophen-4-ylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 9-(4-dibenzothiophen-4-ylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• PubChem CID: 129122464
• Molecular Formula: C43H26N2S
• Molecular Weight: 602.76 g/mol
• Exact Mass: 602.18
• IUPAC Name: 9-(4-dibenzothiophen-4-ylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc3ccccc3c3c2ccc2c3c3ccccc3n2-c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc1
• InChI: InChI=1S/C43H26N2S/c1-2-11-28(12-3-1)42-35-25-26-38-41(40(35)33-14-4-7-18-36(33)44-42)34-15-5-8-19-37(34)45(38)29-23-21-27(22-24-29)30-16-10-17-32-31-13-6-9-20-39(31)46-43(30)32/h1-26H
• InChIKey: MDEFFSSBMAASRW-UHFFFAOYSA-N
• XLogP: 12.19
• TPSA: 17.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.76
LogP ≤ 5	12.19
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 9-(4-dibenzothiophen-4-ylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The IUPAC name of 9-(4-dibenzothiophen-4-ylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (CID 129122464) is 9-(4-dibenzothiophen-4-ylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

What is the SMILES notation for 9-(4-dibenzothiophen-4-ylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The canonical SMILES for 9-(4-dibenzothiophen-4-ylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is c1ccc(-c2nc3ccccc3c3c2ccc2c3c3ccccc3n2-c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc1.

What is the InChIKey of 9-(4-dibenzothiophen-4-ylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The InChIKey is MDEFFSSBMAASRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N2S/c1-2-11-28(12-3-1)42-35-25-26-38-41(40(35)33-14-4-7-18-36(33)44-42)34-15-5-8-19-37(34)45(38)29-23-21-27(22-24-29)30-16-10-17-32-31-13-6-9-20-39(31)46-43(30)32/h1-26H.

What are the key properties of 9-(4-dibenzothiophen-4-ylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

9-(4-dibenzothiophen-4-ylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene has a molecular weight of 602.76 g/mol, XLogP of 12.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-dibenzothiophen-4-ylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 129122464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).