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

C47H30N4O — CID 163690953

IUPAC4-[4-[3-(9,9-diphenylxanthen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc5c4C(c4ccccc4)(c4ccccc4)c4ccccc4O5)c3)n2)cc1
InChIInChI=1S/C47H30N4O/c48-31-32-26-28-34(29-27-32)45-49-44(33-14-4-1-5-15-33)50-46(51-45)36-17-12-16-35(30-36)39-22-13-25-42-43(39)47(37-18-6-2-7-19-37,38-20-8-3-9-21-38)40-23-10-11-24-41(40)52-42/h1-30H
InChIKeyJSXQHNRNUHQNQO-UHFFFAOYSA-N
MW666.78 g/mol
LogP10.90
Rot. Bonds6

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

4-[4-[3-(9,9-diphenylxanthen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 163690953) has the molecular formula C47H30N4O and a molecular weight of 666.78 g/mol. Its IUPAC name is 4-[4-[3-(9,9-diphenylxanthen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-(9,9-diphenylxanthen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
PubChem CID163690953
Molecular FormulaC47H30N4O
Molecular Weight666.78 g/mol
Exact Mass666.24
IUPAC Name4-[4-[3-(9,9-diphenylxanthen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc5c4C(c4ccccc4)(c4ccccc4)c4ccccc4O5)c3)n2)cc1
InChIInChI=1S/C47H30N4O/c48-31-32-26-28-34(29-27-32)45-49-44(33-14-4-1-5-15-33)50-46(51-45)36-17-12-16-35(30-36)39-22-13-25-42-43(39)47(37-18-6-2-7-19-37,38-20-8-3-9-21-38)40-23-10-11-24-41(40)52-42/h1-30H
InChIKeyJSXQHNRNUHQNQO-UHFFFAOYSA-N
XLogP10.90
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.78
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[3-(9,9-diphenylxanthen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163572723
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
4-[4-(9,9-diphenylxanthen-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 163506983
4-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163567648
4-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 171405748
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-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]benzonitrile
CID 166031504
4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]benzonitrile
CID 166031208
4-[3-[4-cyclohexa-1,3-dien-1-yl-6-(9,9-diphenylxanthen-1-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 163804992
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-[2-(9,9-diphenylxanthen-2-yl)-6-phenylpyrimidin-4-yl]benzonitrile
CID 166031495

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(9,9-diphenylxanthen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 4-[4-[3-(9,9-diphenylxanthen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (CID 163690953) is 4-[4-[3-(9,9-diphenylxanthen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-[3-(9,9-diphenylxanthen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 4-[4-[3-(9,9-diphenylxanthen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is N#Cc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc5c4C(c4ccccc4)(c4ccccc4)c4ccccc4O5)c3)n2)cc1.
What is the InChIKey of 4-[4-[3-(9,9-diphenylxanthen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is JSXQHNRNUHQNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N4O/c48-31-32-26-28-34(29-27-32)45-49-44(33-14-4-1-5-15-33)50-46(51-45)36-17-12-16-35(30-36)39-22-13-25-42-43(39)47(37-18-6-2-7-19-37,38-20-8-3-9-21-38)40-23-10-11-24-41(40)52-42/h1-30H.
What are the key properties of 4-[4-[3-(9,9-diphenylxanthen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
4-[4-[3-(9,9-diphenylxanthen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 666.78 g/mol, XLogP of 10.90, 6 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-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 163690953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).