17-[8-(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-9-yl)dibenzothiophen-3-yl]-5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one

C55H29N3O2S — CID 138744477

About 17-[8-(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-9-yl)dibenzothiophen-3-yl]-5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one

17-[8-(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-9-yl)dibenzothiophen-3-yl]-5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one (PubChem CID 138744477) has the molecular formula C55H29N3O2S and a molecular weight of 795.92 g/mol. Its IUPAC name is 17-[8-(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-9-yl)dibenzothiophen-3-yl]-5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one.

Molecular Properties

• Compound Name: 17-[8-(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-9-yl)dibenzothiophen-3-yl]-5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one
• PubChem CID: 138744477
• Molecular Formula: C55H29N3O2S
• Molecular Weight: 795.92 g/mol
• Exact Mass: 795.20
• IUPAC Name: 17-[8-(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-9-yl)dibenzothiophen-3-yl]-5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one
• SMILES: O=c1c2c(-c3ccc4c(c3)sc3ccc(-c5ccc6c7ccccc7c(=O)n7c8ccccc8c5c67)cc34)cccc2c2nccc3c4cc(-c5ccccc5)ccc4n1c32
• InChI: InChI=1S/C55H29N3O2S/c59-54-40-12-5-4-11-36(40)38-22-21-35(49-41-13-6-7-16-45(41)57(54)52(38)49)32-19-24-47-44(28-32)37-20-17-33(29-48(37)61-47)34-14-8-15-42-50(34)55(60)58-46-23-18-31(30-9-2-1-3-10-30)27-43(46)39-25-26-56-51(42)53(39)58/h1-29H
• InChIKey: DBEVHLKCRNDOEL-UHFFFAOYSA-N
• XLogP: 13.47
• TPSA: 55.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.92
LogP ≤ 5	13.47
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 17-[8-(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-9-yl)dibenzothiophen-3-yl]-5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one?

The IUPAC name of 17-[8-(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-9-yl)dibenzothiophen-3-yl]-5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one (CID 138744477) is 17-[8-(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-9-yl)dibenzothiophen-3-yl]-5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one.

What is the SMILES notation for 17-[8-(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-9-yl)dibenzothiophen-3-yl]-5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one?

The canonical SMILES for 17-[8-(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-9-yl)dibenzothiophen-3-yl]-5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one is O=c1c2c(-c3ccc4c(c3)sc3ccc(-c5ccc6c7ccccc7c(=O)n7c8ccccc8c5c67)cc34)cccc2c2nccc3c4cc(-c5ccccc5)ccc4n1c32.

What is the InChIKey of 17-[8-(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-9-yl)dibenzothiophen-3-yl]-5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one?

The InChIKey is DBEVHLKCRNDOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H29N3O2S/c59-54-40-12-5-4-11-36(40)38-22-21-35(49-41-13-6-7-16-45(41)57(54)52(38)49)32-19-24-47-44(28-32)37-20-17-33(29-48(37)61-47)34-14-8-15-42-50(34)55(60)58-46-23-18-31(30-9-2-1-3-10-30)27-43(46)39-25-26-56-51(42)53(39)58/h1-29H.

What are the key properties of 17-[8-(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-9-yl)dibenzothiophen-3-yl]-5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one?

17-[8-(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-9-yl)dibenzothiophen-3-yl]-5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one has a molecular weight of 795.92 g/mol, XLogP of 13.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[8-(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-9-yl)dibenzothiophen-3-yl]-5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one is sourced from PubChem (CID 138744477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).