5-(5,5-dioxodibenzothiophen-3-yl)-10-[7-[4-(2,6-diphenyl-4-pyridinyl)-18-oxo-9-phenyl-1,4-diazapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7,9,11(19),12(17),13,15-octaen-15-yl]-5,5-dioxodibenzothiophen-3-yl]-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

C83H46N4O6S2 — CID 139524642

About 5-(5,5-dioxodibenzothiophen-3-yl)-10-[7-[4-(2,6-diphenyl-4-pyridinyl)-18-oxo-9-phenyl-1,4-diazapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7,9,11(19),12(17),13,15-octaen-15-yl]-5,5-dioxodibenzothiophen-3-yl]-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-(5,5-dioxodibenzothiophen-3-yl)-10-[7-[4-(2,6-diphenyl-4-pyridinyl)-18-oxo-9-phenyl-1,4-diazapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7,9,11(19),12(17),13,15-octaen-15-yl]-5,5-dioxodibenzothiophen-3-yl]-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 139524642) has the molecular formula C83H46N4O6S2 and a molecular weight of 1259.44 g/mol. Its IUPAC name is 5-(5,5-dioxodibenzothiophen-3-yl)-10-[7-[4-(2,6-diphenyl-4-pyridinyl)-18-oxo-9-phenyl-1,4-diazapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7,9,11(19),12(17),13,15-octaen-15-yl]-5,5-dioxodibenzothiophen-3-yl]-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-(5,5-dioxodibenzothiophen-3-yl)-10-[7-[4-(2,6-diphenyl-4-pyridinyl)-18-oxo-9-phenyl-1,4-diazapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7,9,11(19),12(17),13,15-octaen-15-yl]-5,5-dioxodibenzothiophen-3-yl]-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: 139524642
• Molecular Formula: C83H46N4O6S2
• Molecular Weight: 1259.44 g/mol
• Exact Mass: 1258.29
• IUPAC Name: 5-(5,5-dioxodibenzothiophen-3-yl)-10-[7-[4-(2,6-diphenyl-4-pyridinyl)-18-oxo-9-phenyl-1,4-diazapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7,9,11(19),12(17),13,15-octaen-15-yl]-5,5-dioxodibenzothiophen-3-yl]-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(-c3ccc4c(c3)S(=O)(=O)c3cc(-c5ccc6c(c5)c(=O)n5c7cn(-c8cc(-c9ccccc9)nc(-c9ccccc9)c8)cc7c7cc(-c8ccccc8)cc6c75)ccc3-4)cc3c4cc(-c5ccc6c(c5)S(=O)(=O)c5ccccc5-6)ccc4n1c23
• InChI: InChI=1S/C83H46N4O6S2/c88-82-64-22-11-10-20-58(64)66-38-56(39-68-65-34-51(28-33-74(65)86(82)80(66)68)53-25-30-61-60-21-12-13-23-76(60)94(90,91)77(61)40-53)54-27-32-63-62-31-26-52(41-78(62)95(92,93)79(63)42-54)50-24-29-59-67-36-55(47-14-4-1-5-15-47)37-69-71-45-85(46-75(71)87(81(67)69)83(89)70(59)35-50)57-43-72(48-16-6-2-7-17-48)84-73(44-57)49-18-8-3-9-19-49/h1-46H
• InChIKey: DKGZLKWGPLLDQQ-UHFFFAOYSA-N
• XLogP: 18.52
• TPSA: 129.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1259.44
LogP ≤ 5	18.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(5,5-dioxodibenzothiophen-3-yl)-10-[7-[4-(2,6-diphenyl-4-pyridinyl)-18-oxo-9-phenyl-1,4-diazapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7,9,11(19),12(17),13,15-octaen-15-yl]-5,5-dioxodibenzothiophen-3-yl]-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-(5,5-dioxodibenzothiophen-3-yl)-10-[7-[4-(2,6-diphenyl-4-pyridinyl)-18-oxo-9-phenyl-1,4-diazapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7,9,11(19),12(17),13,15-octaen-15-yl]-5,5-dioxodibenzothiophen-3-yl]-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 139524642) is 5-(5,5-dioxodibenzothiophen-3-yl)-10-[7-[4-(2,6-diphenyl-4-pyridinyl)-18-oxo-9-phenyl-1,4-diazapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7,9,11(19),12(17),13,15-octaen-15-yl]-5,5-dioxodibenzothiophen-3-yl]-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-(5,5-dioxodibenzothiophen-3-yl)-10-[7-[4-(2,6-diphenyl-4-pyridinyl)-18-oxo-9-phenyl-1,4-diazapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7,9,11(19),12(17),13,15-octaen-15-yl]-5,5-dioxodibenzothiophen-3-yl]-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-(5,5-dioxodibenzothiophen-3-yl)-10-[7-[4-(2,6-diphenyl-4-pyridinyl)-18-oxo-9-phenyl-1,4-diazapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7,9,11(19),12(17),13,15-octaen-15-yl]-5,5-dioxodibenzothiophen-3-yl]-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(-c3ccc4c(c3)S(=O)(=O)c3cc(-c5ccc6c(c5)c(=O)n5c7cn(-c8cc(-c9ccccc9)nc(-c9ccccc9)c8)cc7c7cc(-c8ccccc8)cc6c75)ccc3-4)cc3c4cc(-c5ccc6c(c5)S(=O)(=O)c5ccccc5-6)ccc4n1c23.

What is the InChIKey of 5-(5,5-dioxodibenzothiophen-3-yl)-10-[7-[4-(2,6-diphenyl-4-pyridinyl)-18-oxo-9-phenyl-1,4-diazapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7,9,11(19),12(17),13,15-octaen-15-yl]-5,5-dioxodibenzothiophen-3-yl]-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 DKGZLKWGPLLDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H46N4O6S2/c88-82-64-22-11-10-20-58(64)66-38-56(39-68-65-34-51(28-33-74(65)86(82)80(66)68)53-25-30-61-60-21-12-13-23-76(60)94(90,91)77(61)40-53)54-27-32-63-62-31-26-52(41-78(62)95(92,93)79(63)42-54)50-24-29-59-67-36-55(47-14-4-1-5-15-47)37-69-71-45-85(46-75(71)87(81(67)69)83(89)70(59)35-50)57-43-72(48-16-6-2-7-17-48)84-73(44-57)49-18-8-3-9-19-49/h1-46H.

What are the key properties of 5-(5,5-dioxodibenzothiophen-3-yl)-10-[7-[4-(2,6-diphenyl-4-pyridinyl)-18-oxo-9-phenyl-1,4-diazapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7,9,11(19),12(17),13,15-octaen-15-yl]-5,5-dioxodibenzothiophen-3-yl]-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-(5,5-dioxodibenzothiophen-3-yl)-10-[7-[4-(2,6-diphenyl-4-pyridinyl)-18-oxo-9-phenyl-1,4-diazapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7,9,11(19),12(17),13,15-octaen-15-yl]-5,5-dioxodibenzothiophen-3-yl]-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 1259.44 g/mol, XLogP of 18.52, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5,5-dioxodibenzothiophen-3-yl)-10-[7-[4-(2,6-diphenyl-4-pyridinyl)-18-oxo-9-phenyl-1,4-diazapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7,9,11(19),12(17),13,15-octaen-15-yl]-5,5-dioxodibenzothiophen-3-yl]-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 139524642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).