2-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile

C58H36N4O — CID 168774616

IUPAC2-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(-c2nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)nc(-c3ccc4c(c3)oc3cccc(-c5ccc(-c6ccccc6)cc5)c34)n2)cc1
InChIInChI=1S/C58H36N4O/c59-37-46-19-10-11-20-50(46)42-27-29-44(30-28-42)56-60-57(62-58(61-56)49-34-47(39-15-6-2-7-16-39)33-48(35-49)40-17-8-3-9-18-40)45-31-32-52-54(36-45)63-53-22-12-21-51(55(52)53)43-25-23-41(24-26-43)38-13-4-1-5-14-38/h1-36H
InChIKeyOEBHTKQAESYXMQ-UHFFFAOYSA-N
MW804.95 g/mol
LogP14.98
Rot. Bonds8

About 2-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile

2-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 168774616) has the molecular formula C58H36N4O and a molecular weight of 804.95 g/mol. Its IUPAC name is 2-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
PubChem CID168774616
Molecular FormulaC58H36N4O
Molecular Weight804.95 g/mol
Exact Mass804.29
IUPAC Name2-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(-c2nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)nc(-c3ccc4c(c3)oc3cccc(-c5ccc(-c6ccccc6)cc5)c34)n2)cc1
InChIInChI=1S/C58H36N4O/c59-37-46-19-10-11-20-50(46)42-27-29-44(30-28-42)56-60-57(62-58(61-56)49-34-47(39-15-6-2-7-16-39)33-48(35-49)40-17-8-3-9-18-40)45-31-32-52-54(36-45)63-53-22-12-21-51(55(52)53)43-25-23-41(24-26-43)38-13-4-1-5-14-38/h1-36H
InChIKeyOEBHTKQAESYXMQ-UHFFFAOYSA-N
XLogP14.98
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.95
LogP ≤ 514.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[4-[9-(3,5-diphenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774553
2-[4-[4-(4-phenylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774545
2-[4-[4-[9-(4-phenylphenyl)dibenzofuran-3-yl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774689
2-[4-[4-naphthalen-2-yl-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774661
2-(3,5-diphenylphenyl)-4-phenyl-6-[9-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-yl]-1,3,5-triazine
CID 164797691
2-[3-[4-(9-naphthalen-2-yldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774810
3-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774633
5-[4-[4-(9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzene-1,3-dicarbonitrile
CID 168774671
2,4-bis(3-phenylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine;2,4-bis(4-phenylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine;2-(3,5-diphenylphenyl)-4-(9-phenyldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine;2-(3,5-diphenylphenyl)-4-(9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 165042991
2-(3,5-diphenylphenyl)-4-(3-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 164797978
4-[4-[4-(9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774820
2-[9-(3,5-diphenylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 164797357

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 168774616) is 2-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(-c2nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)nc(-c3ccc4c(c3)oc3cccc(-c5ccc(-c6ccccc6)cc5)c34)n2)cc1.
What is the InChIKey of 2-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The InChIKey is OEBHTKQAESYXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N4O/c59-37-46-19-10-11-20-50(46)42-27-29-44(30-28-42)56-60-57(62-58(61-56)49-34-47(39-15-6-2-7-16-39)33-48(35-49)40-17-8-3-9-18-40)45-31-32-52-54(36-45)63-53-22-12-21-51(55(52)53)43-25-23-41(24-26-43)38-13-4-1-5-14-38/h1-36H.
What are the key properties of 2-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
2-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 804.95 g/mol, XLogP of 14.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 168774616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).