2-anthracen-9-yl-4-[4-[19-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl]-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]-6-phenyl-1,3,5-triazine

C94H54N6S — CID 137393564

IUPAC2-anthracen-9-yl-4-[4-[19-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl]-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3c4ccccc4cc4ccccc34)nc(-c3cc4c5cc(-c6cc(-c7cccc(-c8nc(-c9ccccc9)nc(-c9cccc%10c9sc9ccccc9%10)n8)c7)c7ccc8c9ccccc9c9ccccc9c8c7c6)ccc5c5ccccc5c4c4ccccc34)n2)cc1
InChIInChI=1S/C94H54N6S/c1-3-23-55(24-4-1)89-95-91(98-92(96-89)78-43-22-42-77-72-38-19-20-44-84(72)101-88(77)78)61-30-21-29-60(50-61)79-52-62(53-81-71(79)47-48-76-67-35-12-11-33-65(67)66-34-13-16-39-73(66)86(76)81)57-45-46-70-68-36-14-17-40-74(68)85-75-41-18-15-37-69(75)83(54-82(85)80(70)51-57)93-97-90(56-25-5-2-6-26-56)99-94(100-93)87-63-31-9-7-27-58(63)49-59-28-8-10-32-64(59)87/h1-54H
InChIKeyQMEFVKRPQGMKIC-UHFFFAOYSA-N
MW1299.58 g/mol
LogP25.29
Rot. Bonds8

About 2-anthracen-9-yl-4-[4-[19-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl]-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]-6-phenyl-1,3,5-triazine

2-anthracen-9-yl-4-[4-[19-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl]-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]-6-phenyl-1,3,5-triazine (PubChem CID 137393564) has the molecular formula C94H54N6S and a molecular weight of 1299.58 g/mol. Its IUPAC name is 2-anthracen-9-yl-4-[4-[19-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl]-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-anthracen-9-yl-4-[4-[19-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl]-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]-6-phenyl-1,3,5-triazine
PubChem CID137393564
Molecular FormulaC94H54N6S
Molecular Weight1299.58 g/mol
Exact Mass1298.41
IUPAC Name2-anthracen-9-yl-4-[4-[19-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl]-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3c4ccccc4cc4ccccc34)nc(-c3cc4c5cc(-c6cc(-c7cccc(-c8nc(-c9ccccc9)nc(-c9cccc%10c9sc9ccccc9%10)n8)c7)c7ccc8c9ccccc9c9ccccc9c8c7c6)ccc5c5ccccc5c4c4ccccc34)n2)cc1
InChIInChI=1S/C94H54N6S/c1-3-23-55(24-4-1)89-95-91(98-92(96-89)78-43-22-42-77-72-38-19-20-44-84(72)101-88(77)78)61-30-21-29-60(50-61)79-52-62(53-81-71(79)47-48-76-67-35-12-11-33-65(67)66-34-13-16-39-73(66)86(76)81)57-45-46-70-68-36-14-17-40-74(68)85-75-41-18-15-37-69(75)83(54-82(85)80(70)51-57)93-97-90(56-25-5-2-6-26-56)99-94(100-93)87-63-31-9-7-27-58(63)49-59-28-8-10-32-64(59)87/h1-54H
InChIKeyQMEFVKRPQGMKIC-UHFFFAOYSA-N
XLogP25.29
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001299.58
LogP ≤ 525.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-anthracen-9-yl-4-[4-[19-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl]-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]-6-phenyl-1,3,5-triazine with MolForge

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Related Compounds

2-dibenzothiophen-4-yl-4-[3-(4-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 137393565
2-dibenzothiophen-4-yl-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 171445753
2-dibenzothiophen-4-yl-4-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)-1,3,5-triazine
CID 139441740
2-phenyl-4-(2-phenylphenyl)-6-[3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)phenyl]-1,3,5-triazine
CID 139337927
2-(4-dibenzothiophen-2-ylphenyl)-4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 158035898
2-dibenzothiophen-4-yl-4-phenyl-6-[3-[3-(4-phenylnaphthalen-1-yl)phenanthren-9-yl]phenyl]-1,3,5-triazine
CID 155481336
2,4-di(dibenzothiophen-4-yl)-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazine
CID 137393507
2-(8-chrysen-6-yldibenzofuran-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
CID 134198571
2,4-di(dibenzofuran-1-yl)-6-[3-[10-[9-[4-dibenzothiophen-1-yl-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]phenyl]-1,3,5-triazine
CID 137393045
2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-1,3,5-triazine
CID 171051188
2-dibenzothiophen-4-yl-4-[6-[6-[4-(4-naphthalen-1-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-2-phenanthren-9-ylnaphthalen-1-yl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 139441901
2-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
CID 134199250

Frequently Asked Questions

What is the IUPAC name of 2-anthracen-9-yl-4-[4-[19-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl]-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-anthracen-9-yl-4-[4-[19-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl]-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]-6-phenyl-1,3,5-triazine (CID 137393564) is 2-anthracen-9-yl-4-[4-[19-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl]-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-anthracen-9-yl-4-[4-[19-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl]-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-anthracen-9-yl-4-[4-[19-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl]-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3c4ccccc4cc4ccccc34)nc(-c3cc4c5cc(-c6cc(-c7cccc(-c8nc(-c9ccccc9)nc(-c9cccc%10c9sc9ccccc9%10)n8)c7)c7ccc8c9ccccc9c9ccccc9c8c7c6)ccc5c5ccccc5c4c4ccccc34)n2)cc1.
What is the InChIKey of 2-anthracen-9-yl-4-[4-[19-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl]-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]-6-phenyl-1,3,5-triazine?
The InChIKey is QMEFVKRPQGMKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H54N6S/c1-3-23-55(24-4-1)89-95-91(98-92(96-89)78-43-22-42-77-72-38-19-20-44-84(72)101-88(77)78)61-30-21-29-60(50-61)79-52-62(53-81-71(79)47-48-76-67-35-12-11-33-65(67)66-34-13-16-39-73(66)86(76)81)57-45-46-70-68-36-14-17-40-74(68)85-75-41-18-15-37-69(75)83(54-82(85)80(70)51-57)93-97-90(56-25-5-2-6-26-56)99-94(100-93)87-63-31-9-7-27-58(63)49-59-28-8-10-32-64(59)87/h1-54H.
What are the key properties of 2-anthracen-9-yl-4-[4-[19-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl]-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]-6-phenyl-1,3,5-triazine?
2-anthracen-9-yl-4-[4-[19-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl]-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 1299.58 g/mol, XLogP of 25.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anthracen-9-yl-4-[4-[19-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl]-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 137393564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).