2-dibenzothiophen-4-yl-4-[8-(15-oxapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2(7),3,5,9,11,13,16,18,20,23,25-dodecaen-5-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine

C59H37N3O2S — CID 155068020

IUPAC2-dibenzothiophen-4-yl-4-[8-(15-oxapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2(7),3,5,9,11,13,16,18,20,23,25-dodecaen-5-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cccc4c3sc3ccccc34)nc(-c3cccc4oc5ccc(-c6ccc7c(c6)Cc6ccccc6Oc6ccccc6Cc6ccccc6-7)cc5c34)n2)cc1
InChIInChI=1S/C59H37N3O2S/c1-2-14-36(15-3-1)57-60-58(62-59(61-57)48-23-12-21-46-45-20-8-11-27-54(45)65-56(46)48)47-22-13-26-53-55(47)49-35-38(29-31-52(49)64-53)37-28-30-44-42(32-37)34-41-18-6-10-25-51(41)63-50-24-9-5-17-40(50)33-39-16-4-7-19-43(39)44/h1-32,35H,33-34H2
InChIKeyGCHGOMOUNCUDJC-UHFFFAOYSA-N
MW852.03 g/mol
LogP15.76
Rot. Bonds4

About 2-dibenzothiophen-4-yl-4-[8-(15-oxapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2(7),3,5,9,11,13,16,18,20,23,25-dodecaen-5-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine

2-dibenzothiophen-4-yl-4-[8-(15-oxapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2(7),3,5,9,11,13,16,18,20,23,25-dodecaen-5-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine (PubChem CID 155068020) has the molecular formula C59H37N3O2S and a molecular weight of 852.03 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-[8-(15-oxapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2(7),3,5,9,11,13,16,18,20,23,25-dodecaen-5-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-4-yl-4-[8-(15-oxapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2(7),3,5,9,11,13,16,18,20,23,25-dodecaen-5-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
PubChem CID155068020
Molecular FormulaC59H37N3O2S
Molecular Weight852.03 g/mol
Exact Mass851.26
IUPAC Name2-dibenzothiophen-4-yl-4-[8-(15-oxapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2(7),3,5,9,11,13,16,18,20,23,25-dodecaen-5-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cccc4c3sc3ccccc34)nc(-c3cccc4oc5ccc(-c6ccc7c(c6)Cc6ccccc6Oc6ccccc6Cc6ccccc6-7)cc5c34)n2)cc1
InChIInChI=1S/C59H37N3O2S/c1-2-14-36(15-3-1)57-60-58(62-59(61-57)48-23-12-21-46-45-20-8-11-27-54(45)65-56(46)48)47-22-13-26-53-55(47)49-35-38(29-31-52(49)64-53)37-28-30-44-42(32-37)34-41-18-6-10-25-51(41)63-50-24-9-5-17-40(50)33-39-16-4-7-19-43(39)44/h1-32,35H,33-34H2
InChIKeyGCHGOMOUNCUDJC-UHFFFAOYSA-N
XLogP15.76
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.03
LogP ≤ 515.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-dibenzothiophen-4-yl-4-[8-(15-oxapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2(7),3,5,9,11,13,16,18,20,23,25-dodecaen-5-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine with MolForge

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Related Compounds

2-[8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 118507834
2-dibenzothiophen-4-yl-4-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-2-yl]-1,3,5-triazine
CID 166952877
2-[2-(3-dibenzothiophen-4-ylphenyl)-5-phenylphenyl]-4-phenyl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 139549065
2-dibenzothiophen-4-yl-4-phenyl-6-[8-(4-phenylphenyl)dibenzofuran-2-yl]-1,3,5-triazine
CID 166952521
2-(4-dibenzothiophen-4-ylphenyl)-4-(8-naphthalen-2-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 139549050
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[2-(8-phenyldibenzofuran-1-yl)phenyl]-1,3,5-triazine
CID 140946239
2-(8-dibenzofuran-3-yldibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
CID 162780089
2-dibenzofuran-2-yl-4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazine
CID 155050287
2-(8-chrysen-6-yldibenzofuran-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
CID 134198571
3-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-phenylcarbazole
CID 166953306
2-dibenzothiophen-4-yl-4-[4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-5-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 164723733
2-[9-(6-dibenzothiophen-4-yldibenzofuran-4-yl)dibenzofuran-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 159898357

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-4-[8-(15-oxapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2(7),3,5,9,11,13,16,18,20,23,25-dodecaen-5-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-4-yl-4-[8-(15-oxapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2(7),3,5,9,11,13,16,18,20,23,25-dodecaen-5-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine (CID 155068020) is 2-dibenzothiophen-4-yl-4-[8-(15-oxapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2(7),3,5,9,11,13,16,18,20,23,25-dodecaen-5-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-dibenzothiophen-4-yl-4-[8-(15-oxapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2(7),3,5,9,11,13,16,18,20,23,25-dodecaen-5-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-4-yl-4-[8-(15-oxapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2(7),3,5,9,11,13,16,18,20,23,25-dodecaen-5-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3cccc4c3sc3ccccc34)nc(-c3cccc4oc5ccc(-c6ccc7c(c6)Cc6ccccc6Oc6ccccc6Cc6ccccc6-7)cc5c34)n2)cc1.
What is the InChIKey of 2-dibenzothiophen-4-yl-4-[8-(15-oxapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2(7),3,5,9,11,13,16,18,20,23,25-dodecaen-5-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine?
The InChIKey is GCHGOMOUNCUDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N3O2S/c1-2-14-36(15-3-1)57-60-58(62-59(61-57)48-23-12-21-46-45-20-8-11-27-54(45)65-56(46)48)47-22-13-26-53-55(47)49-35-38(29-31-52(49)64-53)37-28-30-44-42(32-37)34-41-18-6-10-25-51(41)63-50-24-9-5-17-40(50)33-39-16-4-7-19-43(39)44/h1-32,35H,33-34H2.
What are the key properties of 2-dibenzothiophen-4-yl-4-[8-(15-oxapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2(7),3,5,9,11,13,16,18,20,23,25-dodecaen-5-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine?
2-dibenzothiophen-4-yl-4-[8-(15-oxapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2(7),3,5,9,11,13,16,18,20,23,25-dodecaen-5-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine has a molecular weight of 852.03 g/mol, XLogP of 15.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-4-yl-4-[8-(15-oxapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2(7),3,5,9,11,13,16,18,20,23,25-dodecaen-5-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 155068020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).