5-dibenzothiophen-2-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]dibenzothiophen-2-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

C83H46N4O2S2 — CID 138744493

IUPAC5-dibenzothiophen-2-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]dibenzothiophen-2-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
SMILESO=c1c2ccccc2c2cc(-c3ccc4sc5cc(-c6ccc7c(c6)c(=O)n6c8cn(-c9cc(-c%10ccccc%10)nc(-c%10ccccc%10)c9)cc8c8cc(-c9ccccc9)cc7c86)ccc5c4c3)cc3c4cc(-c5ccc6sc7ccccc7c6c5)ccc4n1c23
InChIInChI=1S/C83H46N4O2S2/c88-82-62-22-11-10-20-58(62)66-40-56(41-68-63-34-51(26-31-74(63)86(82)80(66)68)52-27-32-77-64(35-52)60-21-12-13-23-76(60)90-77)53-28-33-78-65(36-53)61-30-25-54(42-79(61)91-78)50-24-29-59-67-38-55(47-14-4-1-5-15-47)39-69-71-45-85(46-75(71)87(81(67)69)83(89)70(59)37-50)57-43-72(48-16-6-2-7-17-48)84-73(44-57)49-18-8-3-9-19-49/h1-46H
InChIKeyDEHBNCPOOJPROD-UHFFFAOYSA-N
MW1195.44 g/mol
LogP21.63
Rot. Bonds7

About 5-dibenzothiophen-2-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]dibenzothiophen-2-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-dibenzothiophen-2-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]dibenzothiophen-2-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 138744493) has the molecular formula C83H46N4O2S2 and a molecular weight of 1195.44 g/mol. Its IUPAC name is 5-dibenzothiophen-2-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]dibenzothiophen-2-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 Name5-dibenzothiophen-2-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]dibenzothiophen-2-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 CID138744493
Molecular FormulaC83H46N4O2S2
Molecular Weight1195.44 g/mol
Exact Mass1194.31
IUPAC Name5-dibenzothiophen-2-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]dibenzothiophen-2-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
SMILESO=c1c2ccccc2c2cc(-c3ccc4sc5cc(-c6ccc7c(c6)c(=O)n6c8cn(-c9cc(-c%10ccccc%10)nc(-c%10ccccc%10)c9)cc8c8cc(-c9ccccc9)cc7c86)ccc5c4c3)cc3c4cc(-c5ccc6sc7ccccc7c6c5)ccc4n1c23
InChIInChI=1S/C83H46N4O2S2/c88-82-62-22-11-10-20-58(62)66-40-56(41-68-63-34-51(26-31-74(63)86(82)80(66)68)52-27-32-77-64(35-52)60-21-12-13-23-76(60)90-77)53-28-33-78-65(36-53)61-30-25-54(42-79(61)91-78)50-24-29-59-67-38-55(47-14-4-1-5-15-47)39-69-71-45-85(46-75(71)87(81(67)69)83(89)70(59)37-50)57-43-72(48-16-6-2-7-17-48)84-73(44-57)49-18-8-3-9-19-49/h1-46H
InChIKeyDEHBNCPOOJPROD-UHFFFAOYSA-N
XLogP21.63
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001195.44
LogP ≤ 521.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-dibenzothiophen-2-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]dibenzothiophen-2-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-dibenzothiophen-2-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]dibenzothiophen-2-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-dibenzothiophen-2-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]dibenzothiophen-2-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 138744493) is 5-dibenzothiophen-2-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]dibenzothiophen-2-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-dibenzothiophen-2-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]dibenzothiophen-2-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-dibenzothiophen-2-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]dibenzothiophen-2-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(-c3ccc4sc5cc(-c6ccc7c(c6)c(=O)n6c8cn(-c9cc(-c%10ccccc%10)nc(-c%10ccccc%10)c9)cc8c8cc(-c9ccccc9)cc7c86)ccc5c4c3)cc3c4cc(-c5ccc6sc7ccccc7c6c5)ccc4n1c23.
What is the InChIKey of 5-dibenzothiophen-2-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]dibenzothiophen-2-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 DEHBNCPOOJPROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H46N4O2S2/c88-82-62-22-11-10-20-58(62)66-40-56(41-68-63-34-51(26-31-74(63)86(82)80(66)68)52-27-32-77-64(35-52)60-21-12-13-23-76(60)90-77)53-28-33-78-65(36-53)61-30-25-54(42-79(61)91-78)50-24-29-59-67-38-55(47-14-4-1-5-15-47)39-69-71-45-85(46-75(71)87(81(67)69)83(89)70(59)37-50)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-dibenzothiophen-2-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]dibenzothiophen-2-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-dibenzothiophen-2-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]dibenzothiophen-2-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 1195.44 g/mol, XLogP of 21.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dibenzothiophen-2-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]dibenzothiophen-2-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 138744493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).