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

C48H46N4 — CID 168807913

IUPAC4-[4-[4-[2,4-bis(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4C45CC6CC(CC(C6)C4)C5)n3)cc2)cc1
InChIInChI=1S/C48H46N4/c49-29-30-6-8-37(9-7-30)38-10-12-40(13-11-38)45-50-44(39-4-2-1-3-5-39)51-46(52-45)42-15-14-41(47-23-31-16-32(24-47)18-33(17-31)25-47)22-43(42)48-26-34-19-35(27-48)21-36(20-34)28-48/h1-15,22,31-36H,16-21,23-28H2
InChIKeyVEFFWNIRGFPHNK-UHFFFAOYSA-N
MW678.92 g/mol
LogP11.35
Rot. Bonds6

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

4-[4-[4-[2,4-bis(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 168807913) has the molecular formula C48H46N4 and a molecular weight of 678.92 g/mol. Its IUPAC name is 4-[4-[4-[2,4-bis(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[2,4-bis(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
PubChem CID168807913
Molecular FormulaC48H46N4
Molecular Weight678.92 g/mol
Exact Mass678.37
IUPAC Name4-[4-[4-[2,4-bis(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4C45CC6CC(CC(C6)C4)C5)n3)cc2)cc1
InChIInChI=1S/C48H46N4/c49-29-30-6-8-37(9-7-30)38-10-12-40(13-11-38)45-50-44(39-4-2-1-3-5-39)51-46(52-45)42-15-14-41(47-23-31-16-32(24-47)18-33(17-31)25-47)22-43(42)48-26-34-19-35(27-48)21-36(20-34)28-48/h1-15,22,31-36H,16-21,23-28H2
InChIKeyVEFFWNIRGFPHNK-UHFFFAOYSA-N
XLogP11.35
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.92
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile
CID 168808497
4-[4-[4,6-bis[3-[4-(1-adamantyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168808054
4-[3-[4-[4-(1-adamantyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168808424
4-[2-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[3-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]phenyl]-1,3,5-triazin-2-yl]-5-phenylphenyl]benzonitrile
CID 174078185
3'-(1-adamantyl)-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-3-carbonitrile
CID 168807921
4-[4-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylphenyl]-1-adamantyl]-2-methylphenyl]benzonitrile
CID 164818726
4-[3-[4-[3-(4-cyanophenyl)-5-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174078239
3-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-phenylphenyl]benzonitrile
CID 168808357
4-[3-[4-[4-(1-adamantyl)phenyl]-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]-5-(3-phenylphenyl)phenyl]benzonitrile
CID 168808155
2-[5-(1-adamantyl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 168808572
4-[6-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile
CID 174078563
4-[4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-adamantyl]phenyl]naphthalen-1-yl]benzonitrile
CID 164818606

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2,4-bis(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[4-[2,4-bis(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 168807913) is 4-[4-[4-[2,4-bis(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[2,4-bis(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[4-[2,4-bis(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4C45CC6CC(CC(C6)C4)C5)n3)cc2)cc1.
What is the InChIKey of 4-[4-[4-[2,4-bis(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The InChIKey is VEFFWNIRGFPHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46N4/c49-29-30-6-8-37(9-7-30)38-10-12-40(13-11-38)45-50-44(39-4-2-1-3-5-39)51-46(52-45)42-15-14-41(47-23-31-16-32(24-47)18-33(17-31)25-47)22-43(42)48-26-34-19-35(27-48)21-36(20-34)28-48/h1-15,22,31-36H,16-21,23-28H2.
What are the key properties of 4-[4-[4-[2,4-bis(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
4-[4-[4-[2,4-bis(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 678.92 g/mol, XLogP of 11.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[2,4-bis(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 168807913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).