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

C92H50N8O2S2 — CID 139524598

IUPAC16-[8-(10-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-5-yl)dibenzothiophen-3-yl]-5,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13(18),14,16-nonaen-19-one
SMILESO=c1c2ccccc2c2cc(-c3ccc4sc5ccccc5c4c3)cc3c4cc(-c5ccc6sc7cc(-c8ccc9c(c8)c(=O)n8c%10ccc(-c%11nc(-c%12ccccc%12)nc(-c%12ccccc%12)n%11)cc%10c%10cc(-c%11nc(-c%12ccccc%12)nc(-c%12ccccc%12)n%11)cc9c%108)ccc7c6c5)ccc4n1c23
InChIInChI=1S/C92H50N8O2S2/c101-91-67-27-14-13-25-63(67)72-46-61(58-34-40-80-70(43-58)65-26-15-16-28-79(65)103-80)47-74-68-41-56(31-37-77(68)99(91)83(72)74)57-33-39-81-71(42-57)66-36-30-59(50-82(66)104-81)55-29-35-64-73-48-62(90-97-87(53-21-9-3-10-22-53)94-88(98-90)54-23-11-4-12-24-54)49-75-69-45-60(32-38-78(69)100(84(73)75)92(102)76(64)44-55)89-95-85(51-17-5-1-6-18-51)93-86(96-89)52-19-7-2-8-20-52/h1-50H
InChIKeyLNYNXPKGCDBBLC-UHFFFAOYSA-N
MW1363.60 g/mol
LogP22.82
Rot. Bonds9

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

16-[8-(10-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-5-yl)dibenzothiophen-3-yl]-5,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13(18),14,16-nonaen-19-one (PubChem CID 139524598) has the molecular formula C92H50N8O2S2 and a molecular weight of 1363.60 g/mol. Its IUPAC name is 16-[8-(10-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-5-yl)dibenzothiophen-3-yl]-5,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13(18),14,16-nonaen-19-one.

Molecular Properties

Compound Name16-[8-(10-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-5-yl)dibenzothiophen-3-yl]-5,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13(18),14,16-nonaen-19-one
PubChem CID139524598
Molecular FormulaC92H50N8O2S2
Molecular Weight1363.60 g/mol
Exact Mass1362.35
IUPAC Name16-[8-(10-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-5-yl)dibenzothiophen-3-yl]-5,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13(18),14,16-nonaen-19-one
SMILESO=c1c2ccccc2c2cc(-c3ccc4sc5ccccc5c4c3)cc3c4cc(-c5ccc6sc7cc(-c8ccc9c(c8)c(=O)n8c%10ccc(-c%11nc(-c%12ccccc%12)nc(-c%12ccccc%12)n%11)cc%10c%10cc(-c%11nc(-c%12ccccc%12)nc(-c%12ccccc%12)n%11)cc9c%108)ccc7c6c5)ccc4n1c23
InChIInChI=1S/C92H50N8O2S2/c101-91-67-27-14-13-25-63(67)72-46-61(58-34-40-80-70(43-58)65-26-15-16-28-79(65)103-80)47-74-68-41-56(31-37-77(68)99(91)83(72)74)57-33-39-81-71(42-57)66-36-30-59(50-82(66)104-81)55-29-35-64-73-48-62(90-97-87(53-21-9-3-10-22-53)94-88(98-90)54-23-11-4-12-24-54)49-75-69-45-60(32-38-78(69)100(84(73)75)92(102)76(64)44-55)89-95-85(51-17-5-1-6-18-51)93-86(96-89)52-19-7-2-8-20-52/h1-50H
InChIKeyLNYNXPKGCDBBLC-UHFFFAOYSA-N
XLogP22.82
TPSA120.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001363.60
LogP ≤ 522.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 16-[8-(10-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-5-yl)dibenzothiophen-3-yl]-5,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13(18),14,16-nonaen-19-one?
The IUPAC name of 16-[8-(10-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-5-yl)dibenzothiophen-3-yl]-5,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13(18),14,16-nonaen-19-one (CID 139524598) is 16-[8-(10-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-5-yl)dibenzothiophen-3-yl]-5,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13(18),14,16-nonaen-19-one.
What is the SMILES notation for 16-[8-(10-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-5-yl)dibenzothiophen-3-yl]-5,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13(18),14,16-nonaen-19-one?
The canonical SMILES for 16-[8-(10-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-5-yl)dibenzothiophen-3-yl]-5,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13(18),14,16-nonaen-19-one is O=c1c2ccccc2c2cc(-c3ccc4sc5ccccc5c4c3)cc3c4cc(-c5ccc6sc7cc(-c8ccc9c(c8)c(=O)n8c%10ccc(-c%11nc(-c%12ccccc%12)nc(-c%12ccccc%12)n%11)cc%10c%10cc(-c%11nc(-c%12ccccc%12)nc(-c%12ccccc%12)n%11)cc9c%108)ccc7c6c5)ccc4n1c23.
What is the InChIKey of 16-[8-(10-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-5-yl)dibenzothiophen-3-yl]-5,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13(18),14,16-nonaen-19-one?
The InChIKey is LNYNXPKGCDBBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H50N8O2S2/c101-91-67-27-14-13-25-63(67)72-46-61(58-34-40-80-70(43-58)65-26-15-16-28-79(65)103-80)47-74-68-41-56(31-37-77(68)99(91)83(72)74)57-33-39-81-71(42-57)66-36-30-59(50-82(66)104-81)55-29-35-64-73-48-62(90-97-87(53-21-9-3-10-22-53)94-88(98-90)54-23-11-4-12-24-54)49-75-69-45-60(32-38-78(69)100(84(73)75)92(102)76(64)44-55)89-95-85(51-17-5-1-6-18-51)93-86(96-89)52-19-7-2-8-20-52/h1-50H.
What are the key properties of 16-[8-(10-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-5-yl)dibenzothiophen-3-yl]-5,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13(18),14,16-nonaen-19-one?
16-[8-(10-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-5-yl)dibenzothiophen-3-yl]-5,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13(18),14,16-nonaen-19-one has a molecular weight of 1363.60 g/mol, XLogP of 22.82, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[8-(10-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-5-yl)dibenzothiophen-3-yl]-5,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13(18),14,16-nonaen-19-one is sourced from PubChem (CID 139524598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).