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

C44H36N4 — CID 168808497

IUPAC4-[5-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)n3)ccc2-c2ccccc2)cc1
InChIInChI=1S/C44H36N4/c45-28-29-11-13-34(14-12-29)40-24-37(17-20-39(40)33-7-3-1-4-8-33)43-47-41(35-9-5-2-6-10-35)46-42(48-43)36-15-18-38(19-16-36)44-25-30-21-31(26-44)23-32(22-30)27-44/h1-20,24,30-32H,21-23,25-27H2
InChIKeyBPVFZAPHDZZCPI-UHFFFAOYSA-N
MW620.80 g/mol
LogP10.55
Rot. Bonds6

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

4-[5-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile (PubChem CID 168808497) has the molecular formula C44H36N4 and a molecular weight of 620.80 g/mol. Its IUPAC name is 4-[5-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile.

Molecular Properties

Compound Name4-[5-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile
PubChem CID168808497
Molecular FormulaC44H36N4
Molecular Weight620.80 g/mol
Exact Mass620.29
IUPAC Name4-[5-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)n3)ccc2-c2ccccc2)cc1
InChIInChI=1S/C44H36N4/c45-28-29-11-13-34(14-12-29)40-24-37(17-20-39(40)33-7-3-1-4-8-33)43-47-41(35-9-5-2-6-10-35)46-42(48-43)36-15-18-38(19-16-36)44-25-30-21-31(26-44)23-32(22-30)27-44/h1-20,24,30-32H,21-23,25-27H2
InChIKeyBPVFZAPHDZZCPI-UHFFFAOYSA-N
XLogP10.55
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.80
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-phenylphenyl]benzonitrile
CID 168808357
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
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-[4-[4-[2,4-bis(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168807913
4-[4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-adamantyl]phenyl]naphthalen-1-yl]benzonitrile
CID 164818606
3-[4-[4-[2-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-phenylphenyl]benzonitrile
CID 174078909
2-[5-(1-adamantyl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 168808572
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
7-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile
CID 168808563
8-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-2-carbonitrile
CID 168808081
7-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-3-carbonitrile
CID 168807982

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile?
The IUPAC name of 4-[5-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile (CID 168808497) is 4-[5-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile.
What is the SMILES notation for 4-[5-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile?
The canonical SMILES for 4-[5-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile is N#Cc1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)n3)ccc2-c2ccccc2)cc1.
What is the InChIKey of 4-[5-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile?
The InChIKey is BPVFZAPHDZZCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N4/c45-28-29-11-13-34(14-12-29)40-24-37(17-20-39(40)33-7-3-1-4-8-33)43-47-41(35-9-5-2-6-10-35)46-42(48-43)36-15-18-38(19-16-36)44-25-30-21-31(26-44)23-32(22-30)27-44/h1-20,24,30-32H,21-23,25-27H2.
What are the key properties of 4-[5-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile?
4-[5-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile has a molecular weight of 620.80 g/mol, XLogP of 10.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile is sourced from PubChem (CID 168808497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).