2-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-2-yl]benzonitrile

C38H26N4 — CID 155442951

IUPAC2-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-2-yl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc2c(-c3ccc(C4N=C(c5ccccc5)NC(c5ccccc5)=N4)cc3)cccc2c1
InChIInChI=1S/C38H26N4/c39-25-32-14-7-8-16-33(32)31-22-23-35-30(24-31)15-9-17-34(35)26-18-20-29(21-19-26)38-41-36(27-10-3-1-4-11-27)40-37(42-38)28-12-5-2-6-13-28/h1-24,38H,(H,40,41,42)
InChIKeyMBFJHZIRUFMEJG-UHFFFAOYSA-N
MW538.65 g/mol
LogP8.54
Rot. Bonds5

About 2-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-2-yl]benzonitrile

2-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-2-yl]benzonitrile (PubChem CID 155442951) has the molecular formula C38H26N4 and a molecular weight of 538.65 g/mol. Its IUPAC name is 2-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-2-yl]benzonitrile
PubChem CID155442951
Molecular FormulaC38H26N4
Molecular Weight538.65 g/mol
Exact Mass538.22
IUPAC Name2-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-2-yl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc2c(-c3ccc(C4N=C(c5ccccc5)NC(c5ccccc5)=N4)cc3)cccc2c1
InChIInChI=1S/C38H26N4/c39-25-32-14-7-8-16-33(32)31-22-23-35-30(24-31)15-9-17-34(35)26-18-20-29(21-19-26)38-41-36(27-10-3-1-4-11-27)40-37(42-38)28-12-5-2-6-13-28/h1-24,38H,(H,40,41,42)
InChIKeyMBFJHZIRUFMEJG-UHFFFAOYSA-N
XLogP8.54
TPSA60.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[7-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]benzonitrile
CID 155443108
2-(6-naphthalen-1-ylnaphthalen-2-yl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 170179928
4-[2-(4-naphthalen-2-ylnaphthalen-2-yl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile
CID 174322964
5-[4-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]-9,9-dimethylfluorene-2-carbonitrile
CID 139314510
2-(7-naphthalen-2-yldibenzofuran-1-yl)-6-phenyl-4-[4-(4-phenylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine
CID 170290357
(Z,4R)-1,4-diphenyl-3-[4-[5-[6-[4-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl]but-1-ene-1,4-diamine
CID 129228002
2-dibenzofuran-1-yl-6-naphthalen-2-yl-4-(4-naphthalen-1-ylphenyl)-1,4-dihydro-1,3,5-triazine
CID 171054220
2-(9-naphthalen-1-yldibenzofuran-3-yl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 166961458
4-(4-phenanthren-2-ylphenyl)-2-phenyl-6-(4-phenyldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine
CID 176616944
4-[4-[5-[4-(1,4-dihydropyrimidin-2-yl)phenyl]naphthalen-1-yl]phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 139314718
4-[4-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphthalen-2-yl]phenyl]benzonitrile
CID 135245304
4-[2-[1-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphthalen-2-yl]phenyl]benzonitrile
CID 146646769

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-2-yl]benzonitrile?
The IUPAC name of 2-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-2-yl]benzonitrile (CID 155442951) is 2-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-2-yl]benzonitrile.
What is the SMILES notation for 2-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-2-yl]benzonitrile?
The canonical SMILES for 2-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-2-yl]benzonitrile is N#Cc1ccccc1-c1ccc2c(-c3ccc(C4N=C(c5ccccc5)NC(c5ccccc5)=N4)cc3)cccc2c1.
What is the InChIKey of 2-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-2-yl]benzonitrile?
The InChIKey is MBFJHZIRUFMEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N4/c39-25-32-14-7-8-16-33(32)31-22-23-35-30(24-31)15-9-17-34(35)26-18-20-29(21-19-26)38-41-36(27-10-3-1-4-11-27)40-37(42-38)28-12-5-2-6-13-28/h1-24,38H,(H,40,41,42).
What are the key properties of 2-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-2-yl]benzonitrile?
2-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-2-yl]benzonitrile has a molecular weight of 538.65 g/mol, XLogP of 8.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-2-yl]benzonitrile is sourced from PubChem (CID 155442951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).