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

C53H34N4O — CID 166031328

IUPAC2-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)Oc4ccccc4C5(c4ccccc4)c4ccccc4)c3)n2)cc1
InChIInChI=1S/C53H34N4O/c54-35-42-17-10-11-24-45(42)36-27-29-38(30-28-36)51-55-50(37-15-4-1-5-16-37)56-52(57-51)41-19-14-18-39(33-41)40-31-32-47-49(34-40)58-48-26-13-12-25-46(48)53(47,43-20-6-2-7-21-43)44-22-8-3-9-23-44/h1-34H
InChIKeyLKZPMTPOGLUXFO-UHFFFAOYSA-N
MW742.88 g/mol
LogP12.57
Rot. Bonds7

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

2-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 166031328) has the molecular formula C53H34N4O and a molecular weight of 742.88 g/mol. Its IUPAC name is 2-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
PubChem CID166031328
Molecular FormulaC53H34N4O
Molecular Weight742.88 g/mol
Exact Mass742.27
IUPAC Name2-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)Oc4ccccc4C5(c4ccccc4)c4ccccc4)c3)n2)cc1
InChIInChI=1S/C53H34N4O/c54-35-42-17-10-11-24-45(42)36-27-29-38(30-28-36)51-55-50(37-15-4-1-5-16-37)56-52(57-51)41-19-14-18-39(33-41)40-31-32-47-49(34-40)58-48-26-13-12-25-46(48)53(47,43-20-6-2-7-21-43)44-22-8-3-9-23-44/h1-34H
InChIKeyLKZPMTPOGLUXFO-UHFFFAOYSA-N
XLogP12.57
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.88
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 166031227
2-(9,9-diphenylxanthen-3-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 146388734
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-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]benzonitrile
CID 166031208
4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]benzonitrile
CID 166031504
2-[4-(9,9-diphenylxanthen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 146388551
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-[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-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 163439529
2-[7-[6-[4-[3-[4-[7-(2-cyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile
CID 167177280
4-[4-(9,9-diphenylxanthen-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 163506983
4-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylxanthen-3-yl)-1,3,5-triazin-2-yl]benzonitrile
CID 166031204

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 166031328) is 2-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)Oc4ccccc4C5(c4ccccc4)c4ccccc4)c3)n2)cc1.
What is the InChIKey of 2-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The InChIKey is LKZPMTPOGLUXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4O/c54-35-42-17-10-11-24-45(42)36-27-29-38(30-28-36)51-55-50(37-15-4-1-5-16-37)56-52(57-51)41-19-14-18-39(33-41)40-31-32-47-49(34-40)58-48-26-13-12-25-46(48)53(47,43-20-6-2-7-21-43)44-22-8-3-9-23-44/h1-34H.
What are the key properties of 2-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
2-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 742.88 g/mol, XLogP of 12.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 166031328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).