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

C53H34N4O — CID 163439529

IUPAC4-[4-[4-(9,9-diphenylxanthen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4O5)n3)cc2)cc1
InChIInChI=1S/C53H34N4O/c54-35-36-23-25-38(26-24-36)39-27-29-40(30-28-39)50-55-51(42-16-12-15-41(33-42)37-13-4-1-5-14-37)57-52(56-50)43-31-32-49-47(34-43)53(44-17-6-2-7-18-44,45-19-8-3-9-20-45)46-21-10-11-22-48(46)58-49/h1-34H
InChIKeyAXIILKJAFRVZOH-UHFFFAOYSA-N
MW742.88 g/mol
LogP12.57
Rot. Bonds7

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

4-[4-[4-(9,9-diphenylxanthen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 163439529) has the molecular formula C53H34N4O and a molecular weight of 742.88 g/mol. Its IUPAC name is 4-[4-[4-(9,9-diphenylxanthen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-(9,9-diphenylxanthen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
PubChem CID163439529
Molecular FormulaC53H34N4O
Molecular Weight742.88 g/mol
Exact Mass742.27
IUPAC Name4-[4-[4-(9,9-diphenylxanthen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4O5)n3)cc2)cc1
InChIInChI=1S/C53H34N4O/c54-35-36-23-25-38(26-24-36)39-27-29-40(30-28-39)50-55-51(42-16-12-15-41(33-42)37-13-4-1-5-14-37)57-52(56-50)43-31-32-49-47(34-43)53(44-17-6-2-7-18-44,45-19-8-3-9-20-45)46-21-10-11-22-48(46)58-49/h1-34H
InChIKeyAXIILKJAFRVZOH-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

3-[4-[4-[3-(9,9-diphenylxanthen-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 166031249
4-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163567648
4-[2-(9,9-diphenylxanthen-2-yl)-6-phenylpyrimidin-4-yl]benzonitrile
CID 166031495
4-[4-[3-[3-[9,9-bis(4-tert-butylphenyl)xanthen-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 166031454
4-[4-(9,9-dimethylfluoren-2-yl)-6-[3-(9,9-diphenylxanthen-2-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
CID 166031441
4-[4-(9,9-diphenylxanthen-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 163506983
4-[4-[7'-[4-[4-[4-[4-[3-[7'-(4-cyanophenyl)spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]benzonitrile
CID 146362742
4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]benzonitrile
CID 166031504
4-[4-[3-[3-(9,9-diphenylxanthen-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163736945
4-[4-[3-(9,9-diphenylxanthen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163690953
4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]benzonitrile
CID 166031208
3-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 158006206

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(9,9-diphenylxanthen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[4-(9,9-diphenylxanthen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 163439529) is 4-[4-[4-(9,9-diphenylxanthen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-(9,9-diphenylxanthen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[4-(9,9-diphenylxanthen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4O5)n3)cc2)cc1.
What is the InChIKey of 4-[4-[4-(9,9-diphenylxanthen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The InChIKey is AXIILKJAFRVZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4O/c54-35-36-23-25-38(26-24-36)39-27-29-40(30-28-39)50-55-51(42-16-12-15-41(33-42)37-13-4-1-5-14-37)57-52(56-50)43-31-32-49-47(34-43)53(44-17-6-2-7-18-44,45-19-8-3-9-20-45)46-21-10-11-22-48(46)58-49/h1-34H.
What are the key properties of 4-[4-[4-(9,9-diphenylxanthen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile?
4-[4-[4-(9,9-diphenylxanthen-2-yl)-6-(3-phenylphenyl)-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 4-[4-[4-(9,9-diphenylxanthen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 163439529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).