4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]benzonitrile

C57H36N4O — CID 166031208

IUPAC4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)Oc4ccccc4C5(c4ccccc4)c4ccccc4)c3)nc(-c3ccc(-c4ccccc4)c4ccccc34)n2)cc1
InChIInChI=1S/C57H36N4O/c58-37-38-27-29-40(30-28-38)54-59-55(61-56(60-54)49-33-32-46(39-15-4-1-5-16-39)47-23-10-11-24-48(47)49)43-18-14-17-41(35-43)42-31-34-51-53(36-42)62-52-26-13-12-25-50(52)57(51,44-19-6-2-7-20-44)45-21-8-3-9-22-45/h1-36H
InChIKeyNQWFPJVZVGJIJY-UHFFFAOYSA-N
MW792.94 g/mol
LogP13.72
Rot. Bonds7

About 4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]benzonitrile

4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 166031208) has the molecular formula C57H36N4O and a molecular weight of 792.94 g/mol. Its IUPAC name is 4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]benzonitrile
PubChem CID166031208
Molecular FormulaC57H36N4O
Molecular Weight792.94 g/mol
Exact Mass792.29
IUPAC Name4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)Oc4ccccc4C5(c4ccccc4)c4ccccc4)c3)nc(-c3ccc(-c4ccccc4)c4ccccc34)n2)cc1
InChIInChI=1S/C57H36N4O/c58-37-38-27-29-40(30-28-38)54-59-55(61-56(60-54)49-33-32-46(39-15-4-1-5-16-39)47-23-10-11-24-48(47)49)43-18-14-17-41(35-43)42-31-34-51-53(36-42)62-52-26-13-12-25-50(52)57(51,44-19-6-2-7-20-44)45-21-8-3-9-22-45/h1-36H
InChIKeyNQWFPJVZVGJIJY-UHFFFAOYSA-N
XLogP13.72
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.94
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[3-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-fluoranthen-3-yl-1,3,5-triazin-2-yl]benzonitrile
CID 166031344
4-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163567648
4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]benzonitrile
CID 166031504
2-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 166031328
4-[4-[4-(9,9-diphenylxanthen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 163439529
4-[4-(9,9-diphenylxanthen-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 163506983
4-[4-[3-[3-(9,9-diphenylxanthen-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163736945
4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-naphthalen-1-yl-1,3,5-triazin-2-yl]benzonitrile
CID 166031429
2-(9,9-diphenylxanthen-3-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 146388734
4-[4-[3-(9,9-diphenylxanthen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163690953
4-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylxanthen-3-yl)-1,3,5-triazin-2-yl]benzonitrile
CID 166031204
4-[4-(9,9-dimethylfluoren-2-yl)-6-[3-(9,9-diphenylxanthen-2-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
CID 166031441

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]benzonitrile (CID 166031208) is 4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]benzonitrile is N#Cc1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)Oc4ccccc4C5(c4ccccc4)c4ccccc4)c3)nc(-c3ccc(-c4ccccc4)c4ccccc34)n2)cc1.
What is the InChIKey of 4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is NQWFPJVZVGJIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4O/c58-37-38-27-29-40(30-28-38)54-59-55(61-56(60-54)49-33-32-46(39-15-4-1-5-16-39)47-23-10-11-24-48(47)49)43-18-14-17-41(35-43)42-31-34-51-53(36-42)62-52-26-13-12-25-50(52)57(51,44-19-6-2-7-20-44)45-21-8-3-9-22-45/h1-36H.
What are the key properties of 4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]benzonitrile?
4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 792.94 g/mol, XLogP of 13.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 166031208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).