21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-dibenzothiophen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane

C62H42N4OS — CID 142570169

IUPAC21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-dibenzothiophen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane
SMILESCCC.c1ccc(-c2nc(-c3cccc(-n4c5c(-c6ccc7sc8ccccc8c7c6)cccc5c5c6ccccc6c6ccccc6c54)c3)nc(-c3ccc4c(c3)oc3ccccc34)n2)cc1
InChIInChI=1S/C59H34N4OS.C3H8/c1-2-14-35(15-3-1)57-60-58(62-59(61-57)38-28-30-44-43-20-8-10-26-50(43)64-51(44)34-38)37-16-12-17-39(32-37)63-55-40(36-29-31-53-49(33-36)45-21-9-11-27-52(45)65-53)24-13-25-48(55)54-46-22-6-4-18-41(46)42-19-5-7-23-47(42)56(54)63;1-3-2/h1-34H;3H2,1-2H3
InChIKeyPNLHLQDJFQAVDJ-UHFFFAOYSA-N
MW891.11 g/mol
LogP17.63
Rot. Bonds5

About 21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-dibenzothiophen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane

21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-dibenzothiophen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane (PubChem CID 142570169) has the molecular formula C62H42N4OS and a molecular weight of 891.11 g/mol. Its IUPAC name is 21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-dibenzothiophen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane.

Molecular Properties

Compound Name21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-dibenzothiophen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane
PubChem CID142570169
Molecular FormulaC62H42N4OS
Molecular Weight891.11 g/mol
Exact Mass890.31
IUPAC Name21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-dibenzothiophen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane
SMILESCCC.c1ccc(-c2nc(-c3cccc(-n4c5c(-c6ccc7sc8ccccc8c7c6)cccc5c5c6ccccc6c6ccccc6c54)c3)nc(-c3ccc4c(c3)oc3ccccc34)n2)cc1
InChIInChI=1S/C59H34N4OS.C3H8/c1-2-14-35(15-3-1)57-60-58(62-59(61-57)38-28-30-44-43-20-8-10-26-50(43)64-51(44)34-38)37-16-12-17-39(32-37)63-55-40(36-29-31-53-49(33-36)45-21-9-11-27-52(45)65-53)24-13-25-48(55)54-46-22-6-4-18-41(46)42-19-5-7-23-47(42)56(54)63;1-3-2/h1-34H;3H2,1-2H3
InChIKeyPNLHLQDJFQAVDJ-UHFFFAOYSA-N
XLogP17.63
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.11
LogP ≤ 517.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-dibenzothiophen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane with MolForge

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Related Compounds

21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-(3-dibenzothiophen-2-ylphenyl)-4-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene;ethane
CID 142568875
11-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-10-dibenzothiophen-1-ylbenzo[a]carbazole;propane
CID 142569658
9-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1-dibenzothiophen-2-ylcarbazole
CID 163483112
11-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-10-naphtho[2,1-b][1]benzothiol-9-ylbenzo[a]carbazole
CID 142571652
11-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-10-(3-dibenzothiophen-2-ylphenyl)benzo[a]carbazole
CID 142569486
19-dibenzofuran-3-yl-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 142571840
19-dibenzothiophen-3-yl-21-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane
CID 142571147
2-(9-dibenzofuran-3-yldibenzofuran-1-yl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
CID 167007548
21-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-19-dibenzothiophen-3-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 142570612
4-dibenzofuran-2-yl-5-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole;propane
CID 142570608
2-dibenzofuran-3-yl-4-[8-(2-dibenzothiophen-2-ylphenyl)dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazine
CID 170192686
3-[8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-9-phenylcarbazole
CID 158680520

Frequently Asked Questions

What is the IUPAC name of 21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-dibenzothiophen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane?
The IUPAC name of 21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-dibenzothiophen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane (CID 142570169) is 21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-dibenzothiophen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane.
What is the SMILES notation for 21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-dibenzothiophen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane?
The canonical SMILES for 21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-dibenzothiophen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane is CCC.c1ccc(-c2nc(-c3cccc(-n4c5c(-c6ccc7sc8ccccc8c7c6)cccc5c5c6ccccc6c6ccccc6c54)c3)nc(-c3ccc4c(c3)oc3ccccc34)n2)cc1.
What is the InChIKey of 21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-dibenzothiophen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane?
The InChIKey is PNLHLQDJFQAVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H34N4OS.C3H8/c1-2-14-35(15-3-1)57-60-58(62-59(61-57)38-28-30-44-43-20-8-10-26-50(43)64-51(44)34-38)37-16-12-17-39(32-37)63-55-40(36-29-31-53-49(33-36)45-21-9-11-27-52(45)65-53)24-13-25-48(55)54-46-22-6-4-18-41(46)42-19-5-7-23-47(42)56(54)63;1-3-2/h1-34H;3H2,1-2H3.
What are the key properties of 21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-dibenzothiophen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane?
21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-dibenzothiophen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane has a molecular weight of 891.11 g/mol, XLogP of 17.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-dibenzothiophen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane is sourced from PubChem (CID 142570169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).