5-dibenzothiophen-2-yl-9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

C64H36F3N5OS — CID 155160010

IUPAC5-dibenzothiophen-2-yl-9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
SMILESFC(F)(F)c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2c(oc3ccccc32)c1-n1c2ccc(-c3ccc4sc5ccccc5c4c3)cc2c2c3c4ccccc4n(-c4ccccc4)c3ccc21
InChIInChI=1S/C64H36F3N5OS/c65-64(66,67)48-36-47(63-69-61(37-16-4-1-5-17-37)68-62(70-63)38-18-6-2-7-19-38)56-44-24-11-14-26-53(44)73-60(56)59(48)72-50-30-28-39(40-29-33-55-45(34-40)42-22-12-15-27-54(42)74-55)35-46(50)58-52(72)32-31-51-57(58)43-23-10-13-25-49(43)71(51)41-20-8-3-9-21-41/h1-36H
InChIKeyHOUFDJWNMAQNKW-UHFFFAOYSA-N
MW980.09 g/mol
LogP18.02
Rot. Bonds6

About 5-dibenzothiophen-2-yl-9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

5-dibenzothiophen-2-yl-9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (PubChem CID 155160010) has the molecular formula C64H36F3N5OS and a molecular weight of 980.09 g/mol. Its IUPAC name is 5-dibenzothiophen-2-yl-9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

Molecular Properties

Compound Name5-dibenzothiophen-2-yl-9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
PubChem CID155160010
Molecular FormulaC64H36F3N5OS
Molecular Weight980.09 g/mol
Exact Mass979.26
IUPAC Name5-dibenzothiophen-2-yl-9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
SMILESFC(F)(F)c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2c(oc3ccccc32)c1-n1c2ccc(-c3ccc4sc5ccccc5c4c3)cc2c2c3c4ccccc4n(-c4ccccc4)c3ccc21
InChIInChI=1S/C64H36F3N5OS/c65-64(66,67)48-36-47(63-69-61(37-16-4-1-5-17-37)68-62(70-63)38-18-6-2-7-19-38)56-44-24-11-14-26-53(44)73-60(56)59(48)72-50-30-28-39(40-29-33-55-45(34-40)42-22-12-15-27-54(42)74-55)35-46(50)58-52(72)32-31-51-57(58)43-23-10-13-25-49(43)71(51)41-20-8-3-9-21-41/h1-36H
InChIKeyHOUFDJWNMAQNKW-UHFFFAOYSA-N
XLogP18.02
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.09
LogP ≤ 518.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-dibenzothiophen-2-yl-9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-dibenzothiophen-2-yl-9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
The IUPAC name of 5-dibenzothiophen-2-yl-9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (CID 155160010) is 5-dibenzothiophen-2-yl-9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.
What is the SMILES notation for 5-dibenzothiophen-2-yl-9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
The canonical SMILES for 5-dibenzothiophen-2-yl-9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is FC(F)(F)c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2c(oc3ccccc32)c1-n1c2ccc(-c3ccc4sc5ccccc5c4c3)cc2c2c3c4ccccc4n(-c4ccccc4)c3ccc21.
What is the InChIKey of 5-dibenzothiophen-2-yl-9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
The InChIKey is HOUFDJWNMAQNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H36F3N5OS/c65-64(66,67)48-36-47(63-69-61(37-16-4-1-5-17-37)68-62(70-63)38-18-6-2-7-19-38)56-44-24-11-14-26-53(44)73-60(56)59(48)72-50-30-28-39(40-29-33-55-45(34-40)42-22-12-15-27-54(42)74-55)35-46(50)58-52(72)32-31-51-57(58)43-23-10-13-25-49(43)71(51)41-20-8-3-9-21-41/h1-36H.
What are the key properties of 5-dibenzothiophen-2-yl-9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
5-dibenzothiophen-2-yl-9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene has a molecular weight of 980.09 g/mol, XLogP of 18.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dibenzothiophen-2-yl-9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is sourced from PubChem (CID 155160010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).