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

C47H32N4O — CID 163804992

IUPAC4-[3-[4-cyclohexa-1,3-dien-1-yl-6-(9,9-diphenylxanthen-1-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(-c3nc(C4=CC=CCC4)nc(-c4cccc5c4C(c4ccccc4)(c4ccccc4)c4ccccc4O5)n3)c2)cc1
InChIInChI=1S/C47H32N4O/c48-31-32-26-28-33(29-27-32)35-16-12-17-36(30-35)45-49-44(34-14-4-1-5-15-34)50-46(51-45)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/h1-4,6-14,16-30H,5,15H2
InChIKeyNIGNRMMDHUFGSD-UHFFFAOYSA-N
MW668.80 g/mol
LogP10.97
Rot. Bonds6

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

4-[3-[4-cyclohexa-1,3-dien-1-yl-6-(9,9-diphenylxanthen-1-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 163804992) has the molecular formula C47H32N4O and a molecular weight of 668.80 g/mol. Its IUPAC name is 4-[3-[4-cyclohexa-1,3-dien-1-yl-6-(9,9-diphenylxanthen-1-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-cyclohexa-1,3-dien-1-yl-6-(9,9-diphenylxanthen-1-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
PubChem CID163804992
Molecular FormulaC47H32N4O
Molecular Weight668.80 g/mol
Exact Mass668.26
IUPAC Name4-[3-[4-cyclohexa-1,3-dien-1-yl-6-(9,9-diphenylxanthen-1-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(-c3nc(C4=CC=CCC4)nc(-c4cccc5c4C(c4ccccc4)(c4ccccc4)c4ccccc4O5)n3)c2)cc1
InChIInChI=1S/C47H32N4O/c48-31-32-26-28-33(29-27-32)35-16-12-17-36(30-35)45-49-44(34-14-4-1-5-15-34)50-46(51-45)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/h1-4,6-14,16-30H,5,15H2
InChIKeyNIGNRMMDHUFGSD-UHFFFAOYSA-N
XLogP10.97
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.80
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[3-(9,9-diphenylxanthen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163690953
4-[4-(9,9-diphenylxanthen-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 163506983
4-[4-[4-(9,9-diphenylxanthen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 163439529
3-[4-[3-(9,9-diphenylxanthen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163572723
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-[3-(9,9-diphenylxanthen-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163736945
4-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 171405748
4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]benzonitrile
CID 166031208
2-cyclohexa-1,3-dien-1-yl-4-naphthalen-1-yl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine
CID 163502299
4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(3-phenylphenyl)-2-spiro[3,4-dihydrofluorene-9,9'-xanthene]-2'-ylpyrimidine
CID 137391754
4-[4-[3-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-fluoranthen-3-yl-1,3,5-triazin-2-yl]benzonitrile
CID 166031344
3-[4-[4-[3-(9,9-diphenylxanthen-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 166031249

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-cyclohexa-1,3-dien-1-yl-6-(9,9-diphenylxanthen-1-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The IUPAC name of 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) is 4-[3-[4-cyclohexa-1,3-dien-1-yl-6-(9,9-diphenylxanthen-1-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[3-[4-cyclohexa-1,3-dien-1-yl-6-(9,9-diphenylxanthen-1-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[3-[4-cyclohexa-1,3-dien-1-yl-6-(9,9-diphenylxanthen-1-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1ccc(-c2cccc(-c3nc(C4=CC=CCC4)nc(-c4cccc5c4C(c4ccccc4)(c4ccccc4)c4ccccc4O5)n3)c2)cc1.
What is the InChIKey of 4-[3-[4-cyclohexa-1,3-dien-1-yl-6-(9,9-diphenylxanthen-1-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The InChIKey is NIGNRMMDHUFGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N4O/c48-31-32-26-28-33(29-27-32)35-16-12-17-36(30-35)45-49-44(34-14-4-1-5-15-34)50-46(51-45)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/h1-4,6-14,16-30H,5,15H2.
What are the key properties of 4-[3-[4-cyclohexa-1,3-dien-1-yl-6-(9,9-diphenylxanthen-1-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile?
4-[3-[4-cyclohexa-1,3-dien-1-yl-6-(9,9-diphenylxanthen-1-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 668.80 g/mol, XLogP of 10.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-cyclohexa-1,3-dien-1-yl-6-(9,9-diphenylxanthen-1-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 163804992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).