2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine

C58H37N3OS — CID 166699873

IUPAC2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(C5CCc6cc7ccccc7cc6-c6ccccc65)c5c4oc4ccccc45)nc(-c4cccc5c4sc4ccccc45)n3)cc2)cc1
InChIInChI=1S/C58H37N3OS/c1-2-13-35(14-3-1)36-25-27-37(28-26-36)56-59-57(61-58(60-56)49-22-12-21-46-44-19-9-11-24-52(44)63-55(46)49)48-32-31-45(53-47-20-8-10-23-51(47)62-54(48)53)43-30-29-40-33-38-15-4-5-16-39(38)34-50(40)42-18-7-6-17-41(42)43/h1-28,31-34,43H,29-30H2
InChIKeyMYDJJRLSYYSLSH-UHFFFAOYSA-N
MW824.02 g/mol
LogP15.71
Rot. Bonds5

About 2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine

2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine (PubChem CID 166699873) has the molecular formula C58H37N3OS and a molecular weight of 824.02 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine
PubChem CID166699873
Molecular FormulaC58H37N3OS
Molecular Weight824.02 g/mol
Exact Mass823.27
IUPAC Name2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(C5CCc6cc7ccccc7cc6-c6ccccc65)c5c4oc4ccccc45)nc(-c4cccc5c4sc4ccccc45)n3)cc2)cc1
InChIInChI=1S/C58H37N3OS/c1-2-13-35(14-3-1)36-25-27-37(28-26-36)56-59-57(61-58(60-56)49-22-12-21-46-44-19-9-11-24-52(44)63-55(46)49)48-32-31-45(53-47-20-8-10-23-51(47)62-54(48)53)43-30-29-40-33-38-15-4-5-16-39(38)34-50(40)42-18-7-6-17-41(42)43/h1-28,31-34,43H,29-30H2
InChIKeyMYDJJRLSYYSLSH-UHFFFAOYSA-N
XLogP15.71
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.02
LogP ≤ 515.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine with MolForge

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Related Compounds

2,4-di(dibenzothiophen-1-yl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine
CID 167043815
2-dibenzofuran-4-yl-4-(4-phenylphenyl)-6-[2-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 167042969
2-dibenzothiophen-3-yl-4-naphthalen-1-yl-6-[3-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine
CID 166700130
2-dibenzofuran-1-yl-4-phenyl-6-[2-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine
CID 166699923
2-naphthalen-2-yl-4-phenyl-6-[4-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 167043634
2-dibenzothiophen-4-yl-4-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-2-yl]-1,3,5-triazine
CID 166952877
2-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 155078930
2-dibenzothiophen-4-yl-4-phenyl-6-[3-(2-phenylnaphtho[1,2-b][1]benzofuran-6-yl)phenyl]-1,3,5-triazine
CID 176853685
2-dibenzothiophen-4-yl-4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazine
CID 148788297
2-dibenzofuran-2-yl-4-dibenzothiophen-2-yl-6-[7-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)naphtho[1,2-b][1]benzofuran-9-yl]-1,3,5-triazine
CID 167043386
2-dibenzothiophen-4-yl-4-(6,8-diphenyldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 153355157
2-dibenzofuran-4-yl-4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazine
CID 155077964

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine (CID 166699873) is 2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine.
What is the SMILES notation for 2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccc(C5CCc6cc7ccccc7cc6-c6ccccc65)c5c4oc4ccccc45)nc(-c4cccc5c4sc4ccccc45)n3)cc2)cc1.
What is the InChIKey of 2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine?
The InChIKey is MYDJJRLSYYSLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37N3OS/c1-2-13-35(14-3-1)36-25-27-37(28-26-36)56-59-57(61-58(60-56)49-22-12-21-46-44-19-9-11-24-52(44)63-55(46)49)48-32-31-45(53-47-20-8-10-23-51(47)62-54(48)53)43-30-29-40-33-38-15-4-5-16-39(38)34-50(40)42-18-7-6-17-41(42)43/h1-28,31-34,43H,29-30H2.
What are the key properties of 2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine?
2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine has a molecular weight of 824.02 g/mol, XLogP of 15.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[1-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine is sourced from PubChem (CID 166699873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).