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

C53H34N4O — CID 166031227

IUPAC2-[4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4Oc4ccccc4C5(c4ccccc4)c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C53H34N4O/c54-35-41-17-10-11-22-44(41)36-27-31-39(32-28-36)51-55-50(38-15-4-1-5-16-38)56-52(57-51)40-33-29-37(30-34-40)45-23-14-25-47-49(45)58-48-26-13-12-24-46(48)53(47,42-18-6-2-7-19-42)43-20-8-3-9-21-43/h1-34H
InChIKeyORAGJLFFMSWEKI-UHFFFAOYSA-N
MW742.88 g/mol
LogP12.57
Rot. Bonds7

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

2-[4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 166031227) has the molecular formula C53H34N4O and a molecular weight of 742.88 g/mol. Its IUPAC name is 2-[4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
PubChem CID166031227
Molecular FormulaC53H34N4O
Molecular Weight742.88 g/mol
Exact Mass742.27
IUPAC Name2-[4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4Oc4ccccc4C5(c4ccccc4)c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C53H34N4O/c54-35-41-17-10-11-22-44(41)36-27-31-39(32-28-36)51-55-50(38-15-4-1-5-16-38)56-52(57-51)40-33-29-37(30-34-40)45-23-14-25-47-49(45)58-48-26-13-12-24-46(48)53(47,42-18-6-2-7-19-42)43-20-8-3-9-21-43/h1-34H
InChIKeyORAGJLFFMSWEKI-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

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

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Related Compounds

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-4-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 166031308
4-[4-[3-[3-(9,9-diphenylxanthen-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163736945
2-(9,9-diphenylxanthen-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 146388535
4-[4-(9,9-diphenylxanthen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile
CID 166031257
4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-naphthalen-1-yl-1,3,5-triazin-2-yl]benzonitrile
CID 166031429
4-[4-(9,9-diphenylxanthen-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 163506983
2,4-diphenyl-6-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,3,5-triazine
CID 137388725
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,3,5-triazine
CID 130379042
2-phenyl-5-(2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidin-4-yl)benzonitrile
CID 155767755
4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-yl-1,3,5-triazin-2-yl)benzonitrile
CID 155767812
2,4-diphenyl-6-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 137388381

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 166031227) is 2-[4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4Oc4ccccc4C5(c4ccccc4)c4ccccc4)cc3)n2)cc1.
What is the InChIKey of 2-[4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The InChIKey is ORAGJLFFMSWEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4O/c54-35-41-17-10-11-22-44(41)36-27-31-39(32-28-36)51-55-50(38-15-4-1-5-16-38)56-52(57-51)40-33-29-37(30-34-40)45-23-14-25-47-49(45)58-48-26-13-12-24-46(48)53(47,42-18-6-2-7-19-42)43-20-8-3-9-21-43/h1-34H.
What are the key properties of 2-[4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
2-[4-[4-[4-(9,9-diphenylxanthen-4-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-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 166031227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).