17-(3-dibenzofuran-4-ylphenyl)-19-phenyl-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

C42H24N2OS — CID 129128920

About 17-(3-dibenzofuran-4-ylphenyl)-19-phenyl-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

17-(3-dibenzofuran-4-ylphenyl)-19-phenyl-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (PubChem CID 129128920) has the molecular formula C42H24N2OS and a molecular weight of 604.73 g/mol. Its IUPAC name is 17-(3-dibenzofuran-4-ylphenyl)-19-phenyl-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

Molecular Properties

• Compound Name: 17-(3-dibenzofuran-4-ylphenyl)-19-phenyl-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
• PubChem CID: 129128920
• Molecular Formula: C42H24N2OS
• Molecular Weight: 604.73 g/mol
• Exact Mass: 604.16
• IUPAC Name: 17-(3-dibenzofuran-4-ylphenyl)-19-phenyl-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
• SMILES: c1ccc(-c2nc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)nc3c2sc2c4ccccc4c4ccccc4c32)cc1
• InChI: InChI=1S/C42H24N2OS/c1-2-12-25(13-3-1)37-41-38(36-32-19-6-4-16-29(32)30-17-5-7-20-34(30)40(36)46-41)44-42(43-37)27-15-10-14-26(24-27)28-21-11-22-33-31-18-8-9-23-35(31)45-39(28)33/h1-24H
• InChIKey: RGOFEOGRUBOMBX-UHFFFAOYSA-N
• XLogP: 12.05
• TPSA: 38.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.73
LogP ≤ 5	12.05
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 17-(3-dibenzofuran-4-ylphenyl)-19-phenyl-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

The IUPAC name of 17-(3-dibenzofuran-4-ylphenyl)-19-phenyl-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (CID 129128920) is 17-(3-dibenzofuran-4-ylphenyl)-19-phenyl-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

What is the SMILES notation for 17-(3-dibenzofuran-4-ylphenyl)-19-phenyl-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

The canonical SMILES for 17-(3-dibenzofuran-4-ylphenyl)-19-phenyl-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is c1ccc(-c2nc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)nc3c2sc2c4ccccc4c4ccccc4c32)cc1.

What is the InChIKey of 17-(3-dibenzofuran-4-ylphenyl)-19-phenyl-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

The InChIKey is RGOFEOGRUBOMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N2OS/c1-2-12-25(13-3-1)37-41-38(36-32-19-6-4-16-29(32)30-17-5-7-20-34(30)40(36)46-41)44-42(43-37)27-15-10-14-26(24-27)28-21-11-22-33-31-18-8-9-23-35(31)45-39(28)33/h1-24H.

What are the key properties of 17-(3-dibenzofuran-4-ylphenyl)-19-phenyl-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

17-(3-dibenzofuran-4-ylphenyl)-19-phenyl-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene has a molecular weight of 604.73 g/mol, XLogP of 12.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(3-dibenzofuran-4-ylphenyl)-19-phenyl-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 129128920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).