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

C84H48N4O2S — CID 139524754

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

5-[2-[4-(9-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13(18),14,16-nonaen-16-yl)phenyl]-6-phenyl-4-pyridinyl]-10-(2,6-diphenyl-4-pyridinyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one (PubChem CID 139524754) has the molecular formula C84H48N4O2S and a molecular weight of 1177.40 g/mol. Its IUPAC name is 5-[2-[4-(9-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13(18),14,16-nonaen-16-yl)phenyl]-6-phenyl-4-pyridinyl]-10-(2,6-diphenyl-4-pyridinyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one.

Molecular Properties

• Compound Name: 5-[2-[4-(9-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13(18),14,16-nonaen-16-yl)phenyl]-6-phenyl-4-pyridinyl]-10-(2,6-diphenyl-4-pyridinyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
• PubChem CID: 139524754
• Molecular Formula: C84H48N4O2S
• Molecular Weight: 1177.40 g/mol
• Exact Mass: 1176.35
• IUPAC Name: 5-[2-[4-(9-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13(18),14,16-nonaen-16-yl)phenyl]-6-phenyl-4-pyridinyl]-10-(2,6-diphenyl-4-pyridinyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
• SMILES: O=c1c2ccccc2c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)cc3c4cc(-c5cc(-c6ccccc6)nc(-c6ccc(-c7ccc8c(c7)c(=O)n7c9ccccc9c9c(-c%10ccc%11sc%12ccccc%12c%11c%10)ccc8c97)cc6)c5)ccc4n1c23
• InChI: InChI=1S/C84H48N4O2S/c89-83-65-24-11-10-22-61(65)69-43-57(59-47-73(51-18-6-2-7-19-51)85-74(48-59)52-20-8-3-9-21-52)44-70-67-40-55(33-38-77(67)87(83)81(69)70)58-45-72(50-16-4-1-5-17-50)86-75(46-58)53-30-28-49(29-31-53)54-32-35-62-64-37-36-60(56-34-39-79-68(42-56)63-23-13-15-27-78(63)91-79)80-66-25-12-14-26-76(66)88(82(64)80)84(90)71(62)41-54/h1-48H
• InChIKey: UUKVUCOMQUZHAC-UHFFFAOYSA-N
• XLogP: 21.20
• TPSA: 68.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1177.40
LogP ≤ 5	21.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[2-[4-(9-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13(18),14,16-nonaen-16-yl)phenyl]-6-phenyl-4-pyridinyl]-10-(2,6-diphenyl-4-pyridinyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one (CID 139524754) is 5-[2-[4-(9-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13(18),14,16-nonaen-16-yl)phenyl]-6-phenyl-4-pyridinyl]-10-(2,6-diphenyl-4-pyridinyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one.

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

The canonical SMILES for 5-[2-[4-(9-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13(18),14,16-nonaen-16-yl)phenyl]-6-phenyl-4-pyridinyl]-10-(2,6-diphenyl-4-pyridinyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one is O=c1c2ccccc2c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)cc3c4cc(-c5cc(-c6ccccc6)nc(-c6ccc(-c7ccc8c(c7)c(=O)n7c9ccccc9c9c(-c%10ccc%11sc%12ccccc%12c%11c%10)ccc8c97)cc6)c5)ccc4n1c23.

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

The InChIKey is UUKVUCOMQUZHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H48N4O2S/c89-83-65-24-11-10-22-61(65)69-43-57(59-47-73(51-18-6-2-7-19-51)85-74(48-59)52-20-8-3-9-21-52)44-70-67-40-55(33-38-77(67)87(83)81(69)70)58-45-72(50-16-4-1-5-17-50)86-75(46-58)53-30-28-49(29-31-53)54-32-35-62-64-37-36-60(56-34-39-79-68(42-56)63-23-13-15-27-78(63)91-79)80-66-25-12-14-26-76(66)88(82(64)80)84(90)71(62)41-54/h1-48H.

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

5-[2-[4-(9-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13(18),14,16-nonaen-16-yl)phenyl]-6-phenyl-4-pyridinyl]-10-(2,6-diphenyl-4-pyridinyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one has a molecular weight of 1177.40 g/mol, XLogP of 21.20, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-(9-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13(18),14,16-nonaen-16-yl)phenyl]-6-phenyl-4-pyridinyl]-10-(2,6-diphenyl-4-pyridinyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one is sourced from PubChem (CID 139524754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).