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

C44H36N4 — CID 168808572

IUPAC2-[5-(1-adamantyl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(C23CC4CC(CC(C4)C2)C3)ccc1-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C44H36N4/c45-28-36-13-7-8-14-38(36)40-24-37(44-25-29-21-30(26-44)23-31(22-29)27-44)19-20-39(40)32-15-17-35(18-16-32)43-47-41(33-9-3-1-4-10-33)46-42(48-43)34-11-5-2-6-12-34/h1-20,24,29-31H,21-23,25-27H2
InChIKeyHJZJKRLIMHRVNY-UHFFFAOYSA-N
MW620.80 g/mol
LogP10.55
Rot. Bonds6

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

2-[5-(1-adamantyl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile (PubChem CID 168808572) has the molecular formula C44H36N4 and a molecular weight of 620.80 g/mol. Its IUPAC name is 2-[5-(1-adamantyl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[5-(1-adamantyl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
PubChem CID168808572
Molecular FormulaC44H36N4
Molecular Weight620.80 g/mol
Exact Mass620.29
IUPAC Name2-[5-(1-adamantyl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(C23CC4CC(CC(C4)C2)C3)ccc1-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C44H36N4/c45-28-36-13-7-8-14-38(36)40-24-37(44-25-29-21-30(26-44)23-31(22-29)27-44)19-20-39(40)32-15-17-35(18-16-32)43-47-41(33-9-3-1-4-10-33)46-42(48-43)34-11-5-2-6-12-34/h1-20,24,29-31H,21-23,25-27H2
InChIKeyHJZJKRLIMHRVNY-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

2-[5-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 174078703
4-[5-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile
CID 168808497
2-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 174077470
3-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-phenylphenyl]benzonitrile
CID 168808357
4-[4-[4-[2,4-bis(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168807913
8-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile
CID 168808257
4-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphthalene-1-carbonitrile
CID 174077836
2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 176646140
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
4-[4-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylphenyl]-1-adamantyl]-2-methylphenyl]benzonitrile
CID 164818726
5-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]benzonitrile
CID 174077670
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 2-[5-(1-adamantyl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile?
The IUPAC name of 2-[5-(1-adamantyl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile (CID 168808572) is 2-[5-(1-adamantyl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[5-(1-adamantyl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 2-[5-(1-adamantyl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile is N#Cc1ccccc1-c1cc(C23CC4CC(CC(C4)C2)C3)ccc1-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-[5-(1-adamantyl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile?
The InChIKey is HJZJKRLIMHRVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N4/c45-28-36-13-7-8-14-38(36)40-24-37(44-25-29-21-30(26-44)23-31(22-29)27-44)19-20-39(40)32-15-17-35(18-16-32)43-47-41(33-9-3-1-4-10-33)46-42(48-43)34-11-5-2-6-12-34/h1-20,24,29-31H,21-23,25-27H2.
What are the key properties of 2-[5-(1-adamantyl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile?
2-[5-(1-adamantyl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]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 2-[5-(1-adamantyl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 168808572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).