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

C60H54N4 — CID 168808054

IUPAC4-[4-[4,6-bis[3-[4-(1-adamantyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)c4)nc(-c4cccc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)c4)n3)cc2)cc1
InChIInChI=1S/C60H54N4/c61-37-38-7-9-45(10-8-38)46-11-13-49(14-12-46)56-62-57(52-5-1-3-50(29-52)47-15-19-54(20-16-47)59-31-39-23-40(32-59)25-41(24-39)33-59)64-58(63-56)53-6-2-4-51(30-53)48-17-21-55(22-18-48)60-34-42-26-43(35-60)28-44(27-42)36-60/h1-22,29-30,39-44H,23-28,31-36H2
InChIKeyFASIESHZBYHGHZ-UHFFFAOYSA-N
MW831.12 g/mol
LogP14.68
Rot. Bonds8

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

4-[4-[4,6-bis[3-[4-(1-adamantyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 168808054) has the molecular formula C60H54N4 and a molecular weight of 831.12 g/mol. Its IUPAC name is 4-[4-[4,6-bis[3-[4-(1-adamantyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4,6-bis[3-[4-(1-adamantyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
PubChem CID168808054
Molecular FormulaC60H54N4
Molecular Weight831.12 g/mol
Exact Mass830.43
IUPAC Name4-[4-[4,6-bis[3-[4-(1-adamantyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)c4)nc(-c4cccc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)c4)n3)cc2)cc1
InChIInChI=1S/C60H54N4/c61-37-38-7-9-45(10-8-38)46-11-13-49(14-12-46)56-62-57(52-5-1-3-50(29-52)47-15-19-54(20-16-47)59-31-39-23-40(32-59)25-41(24-39)33-59)64-58(63-56)53-6-2-4-51(30-53)48-17-21-55(22-18-48)60-34-42-26-43(35-60)28-44(27-42)36-60/h1-22,29-30,39-44H,23-28,31-36H2
InChIKeyFASIESHZBYHGHZ-UHFFFAOYSA-N
XLogP14.68
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.12
LogP ≤ 514.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[4-[4-(1-adamantyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168808424
3-[3-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168808089
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-[3-[4-[4-(1-adamantyl)phenyl]-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168807933
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
5-[4-[3-(1-adamantyl)phenyl]-6-[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile
CID 168808397
4-[5-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile
CID 168808497
4-[4-[3-[4-[6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]-1-adamantyl]phenyl]benzonitrile;4-[4-[3-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1-adamantyl]phenyl]benzonitrile
CID 164971413
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-[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
4-[4-[3-[4-[6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]-1-adamantyl]phenyl]benzonitrile;4-[4-[3-[4-[4-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1-adamantyl]phenyl]benzonitrile
CID 165011992
7-[3-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-carbonitrile
CID 168808515

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4,6-bis[3-[4-(1-adamantyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[4,6-bis[3-[4-(1-adamantyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 168808054) is 4-[4-[4,6-bis[3-[4-(1-adamantyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[4,6-bis[3-[4-(1-adamantyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[4,6-bis[3-[4-(1-adamantyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)c4)nc(-c4cccc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)c4)n3)cc2)cc1.
What is the InChIKey of 4-[4-[4,6-bis[3-[4-(1-adamantyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The InChIKey is FASIESHZBYHGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H54N4/c61-37-38-7-9-45(10-8-38)46-11-13-49(14-12-46)56-62-57(52-5-1-3-50(29-52)47-15-19-54(20-16-47)59-31-39-23-40(32-59)25-41(24-39)33-59)64-58(63-56)53-6-2-4-51(30-53)48-17-21-55(22-18-48)60-34-42-26-43(35-60)28-44(27-42)36-60/h1-22,29-30,39-44H,23-28,31-36H2.
What are the key properties of 4-[4-[4,6-bis[3-[4-(1-adamantyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
4-[4-[4,6-bis[3-[4-(1-adamantyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 831.12 g/mol, XLogP of 14.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4,6-bis[3-[4-(1-adamantyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 168808054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).