5-(4-dibenzothiophen-3-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene

C50H28N4OS — CID 166009951

IUPAC5-(4-dibenzothiophen-3-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
SMILESc1ccc(-c2nc3ccccc3c3c2ccc2oc4ccc(-c5nc(-c6ccc7c(c6)sc6ccccc67)nc(-c6cccc7ccccc67)n5)cc4c23)cc1
InChIInChI=1S/C50H28N4OS/c1-2-12-30(13-3-1)47-38-24-26-42-46(45(38)37-17-6-8-19-40(37)51-47)39-27-31(22-25-41(39)55-42)48-52-49(32-21-23-35-34-16-7-9-20-43(34)56-44(35)28-32)54-50(53-48)36-18-10-14-29-11-4-5-15-33(29)36/h1-28H
InChIKeyZLJXNRDUXIINLZ-UHFFFAOYSA-N
MW732.87 g/mol
LogP13.66
Rot. Bonds4

About 5-(4-dibenzothiophen-3-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene

5-(4-dibenzothiophen-3-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene (PubChem CID 166009951) has the molecular formula C50H28N4OS and a molecular weight of 732.87 g/mol. Its IUPAC name is 5-(4-dibenzothiophen-3-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene.

Molecular Properties

Compound Name5-(4-dibenzothiophen-3-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
PubChem CID166009951
Molecular FormulaC50H28N4OS
Molecular Weight732.87 g/mol
Exact Mass732.20
IUPAC Name5-(4-dibenzothiophen-3-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
SMILESc1ccc(-c2nc3ccccc3c3c2ccc2oc4ccc(-c5nc(-c6ccc7c(c6)sc6ccccc67)nc(-c6cccc7ccccc67)n5)cc4c23)cc1
InChIInChI=1S/C50H28N4OS/c1-2-12-30(13-3-1)47-38-24-26-42-46(45(38)37-17-6-8-19-40(37)51-47)39-27-31(22-25-41(39)55-42)48-52-49(32-21-23-35-34-16-7-9-20-43(34)56-44(35)28-32)54-50(53-48)36-18-10-14-29-11-4-5-15-33(29)36/h1-28H
InChIKeyZLJXNRDUXIINLZ-UHFFFAOYSA-N
XLogP13.66
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.87
LogP ≤ 513.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(4-dibenzothiophen-3-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene with MolForge

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Related Compounds

5-(4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
CID 166009844
19-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
CID 164940124
6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
CID 166009881
5-[4-dibenzofuran-3-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
CID 166009736
2-dibenzothiophen-1-yl-4-(8-dibenzothiophen-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166742649
7-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
CID 166010000
18-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-naphthalen-1-yl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
CID 177086146
5-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
CID 163953072
2,4-di(dibenzothiophen-3-yl)-6-[8-(4-dibenzothiophen-3-yldibenzofuran-1-yl)dibenzofuran-1-yl]-1,3,5-triazine
CID 165166709
2-dibenzothiophen-3-yl-4-[7-(8-phenyldibenzofuran-1-yl)naphthalen-2-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 166741993
2-(9-dibenzothiophen-2-yldibenzofuran-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952247
2-phenyl-4-(8-phenyldibenzofuran-1-yl)-6-(7-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 138519310

Frequently Asked Questions

What is the IUPAC name of 5-(4-dibenzothiophen-3-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?
The IUPAC name of 5-(4-dibenzothiophen-3-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene (CID 166009951) is 5-(4-dibenzothiophen-3-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene.
What is the SMILES notation for 5-(4-dibenzothiophen-3-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?
The canonical SMILES for 5-(4-dibenzothiophen-3-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene is c1ccc(-c2nc3ccccc3c3c2ccc2oc4ccc(-c5nc(-c6ccc7c(c6)sc6ccccc67)nc(-c6cccc7ccccc67)n5)cc4c23)cc1.
What is the InChIKey of 5-(4-dibenzothiophen-3-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?
The InChIKey is ZLJXNRDUXIINLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N4OS/c1-2-12-30(13-3-1)47-38-24-26-42-46(45(38)37-17-6-8-19-40(37)51-47)39-27-31(22-25-41(39)55-42)48-52-49(32-21-23-35-34-16-7-9-20-43(34)56-44(35)28-32)54-50(53-48)36-18-10-14-29-11-4-5-15-33(29)36/h1-28H.
What are the key properties of 5-(4-dibenzothiophen-3-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?
5-(4-dibenzothiophen-3-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene has a molecular weight of 732.87 g/mol, XLogP of 13.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-dibenzothiophen-3-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene is sourced from PubChem (CID 166009951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).