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

C45H30N4 — CID 145448507

IUPAC3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-(4-methylphenyl)benzonitrile
SMILESCc1ccc(-c2cc(C#N)cc(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c4ccccc34)c2)cc1
InChIInChI=1S/C45H30N4/c1-30-16-18-32(19-17-30)37-26-31(29-46)27-38(28-37)40-25-24-39(41-14-8-9-15-42(40)41)33-20-22-36(23-21-33)45-48-43(34-10-4-2-5-11-34)47-44(49-45)35-12-6-3-7-13-35/h2-28H,1H3
InChIKeyYLXXWBROCWXRQQ-UHFFFAOYSA-N
MW626.76 g/mol
LogP11.21
Rot. Bonds6

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

3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-(4-methylphenyl)benzonitrile (PubChem CID 145448507) has the molecular formula C45H30N4 and a molecular weight of 626.76 g/mol. Its IUPAC name is 3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-(4-methylphenyl)benzonitrile.

Molecular Properties

Compound Name3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-(4-methylphenyl)benzonitrile
PubChem CID145448507
Molecular FormulaC45H30N4
Molecular Weight626.76 g/mol
Exact Mass626.25
IUPAC Name3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-(4-methylphenyl)benzonitrile
SMILESCc1ccc(-c2cc(C#N)cc(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c4ccccc34)c2)cc1
InChIInChI=1S/C45H30N4/c1-30-16-18-32(19-17-30)37-26-31(29-46)27-38(28-37)40-25-24-39(41-14-8-9-15-42(40)41)33-20-22-36(23-21-33)45-48-43(34-10-4-2-5-11-34)47-44(49-45)35-12-6-3-7-13-35/h2-28H,1H3
InChIKeyYLXXWBROCWXRQQ-UHFFFAOYSA-N
XLogP11.21
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzene-1,3-dicarbonitrile
CID 165099707
3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile
CID 134317943
3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 134317879
4-[4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]benzonitrile
CID 146326937
3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 145448501
3-[4-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]phenyl]benzonitrile;4-[4-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 165013050
3-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzonitrile
CID 134317886
3-[4-[4-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 147225873
3-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 134317940
5-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]benzene-1,3-dicarbonitrile
CID 134320433
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-triphenylen-2-ylbenzonitrile
CID 137468913
3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-methylnaphthalen-1-yl]-5-naphthalen-2-ylbenzonitrile;ethane
CID 145448508

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-(4-methylphenyl)benzonitrile?
The IUPAC name of 3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-(4-methylphenyl)benzonitrile (CID 145448507) is 3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-(4-methylphenyl)benzonitrile.
What is the SMILES notation for 3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-(4-methylphenyl)benzonitrile?
The canonical SMILES for 3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-(4-methylphenyl)benzonitrile is Cc1ccc(-c2cc(C#N)cc(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c4ccccc34)c2)cc1.
What is the InChIKey of 3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-(4-methylphenyl)benzonitrile?
The InChIKey is YLXXWBROCWXRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4/c1-30-16-18-32(19-17-30)37-26-31(29-46)27-38(28-37)40-25-24-39(41-14-8-9-15-42(40)41)33-20-22-36(23-21-33)45-48-43(34-10-4-2-5-11-34)47-44(49-45)35-12-6-3-7-13-35/h2-28H,1H3.
What are the key properties of 3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-(4-methylphenyl)benzonitrile?
3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-(4-methylphenyl)benzonitrile has a molecular weight of 626.76 g/mol, XLogP of 11.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-(4-methylphenyl)benzonitrile is sourced from PubChem (CID 145448507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).