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

C48H46N4 — CID 168808089

IUPAC3-[3-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc(-c3nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)n3)c2)c1
InChIInChI=1S/C48H46N4/c49-29-30-3-1-4-39(21-30)40-5-2-6-41(22-40)46-51-44(37-7-11-42(12-8-37)47-23-31-15-32(24-47)17-33(16-31)25-47)50-45(52-46)38-9-13-43(14-10-38)48-26-34-18-35(27-48)20-36(19-34)28-48/h1-14,21-22,31-36H,15-20,23-28H2
InChIKeyTXWDPKKMYPMLGD-UHFFFAOYSA-N
MW678.92 g/mol
LogP11.35
Rot. Bonds6

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

3-[3-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 168808089) has the molecular formula C48H46N4 and a molecular weight of 678.92 g/mol. Its IUPAC name is 3-[3-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
PubChem CID168808089
Molecular FormulaC48H46N4
Molecular Weight678.92 g/mol
Exact Mass678.37
IUPAC Name3-[3-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc(-c3nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)n3)c2)c1
InChIInChI=1S/C48H46N4/c49-29-30-3-1-4-39(21-30)40-5-2-6-41(22-40)46-51-44(37-7-11-42(12-8-37)47-23-31-15-32(24-47)17-33(16-31)25-47)50-45(52-46)38-9-13-43(14-10-38)48-26-34-18-35(27-48)20-36(19-34)28-48/h1-14,21-22,31-36H,15-20,23-28H2
InChIKeyTXWDPKKMYPMLGD-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

3-[3-[4-[4-(1-adamantyl)phenyl]-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168807933
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
3-[3-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174077800
5-[4-[3-(1-adamantyl)phenyl]-6-[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile
CID 168808397
3-[4-[3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1-adamantyl]phenyl]benzonitrile
CID 164818569
3-[4-[4-[4-[(3R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 174078655
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
3-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-2-phenylphenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 174077658
7-[3-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-carbonitrile
CID 168808515
3-[4-[3-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-5-pyridin-4-ylphenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 174077778

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The IUPAC name of 3-[3-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 168808089) is 3-[3-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[3-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[3-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1cccc(-c2cccc(-c3nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)n3)c2)c1.
What is the InChIKey of 3-[3-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The InChIKey is TXWDPKKMYPMLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46N4/c49-29-30-3-1-4-39(21-30)40-5-2-6-41(22-40)46-51-44(37-7-11-42(12-8-37)47-23-31-15-32(24-47)17-33(16-31)25-47)50-45(52-46)38-9-13-43(14-10-38)48-26-34-18-35(27-48)20-36(19-34)28-48/h1-14,21-22,31-36H,15-20,23-28H2.
What are the key properties of 3-[3-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
3-[3-[4,6-bis[4-(1-adamantyl)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 3-[3-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 168808089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).