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

C43H41N5 — CID 168808397

IUPAC5-[4-[3-(1-adamantyl)phenyl]-6-[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2nc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc(-c3cccc(C45CC6CC(CC(C6)C4)C5)c3)n2)c1
InChIInChI=1S/C43H41N5/c44-24-32-14-33(25-45)16-36(15-32)41-47-39(34-4-6-37(7-5-34)42-18-26-8-27(19-42)10-28(9-26)20-42)46-40(48-41)35-2-1-3-38(17-35)43-21-29-11-30(22-43)13-31(12-29)23-43/h1-7,14-17,26-31H,8-13,18-23H2
InChIKeyGSPVHCMXZZEKNK-UHFFFAOYSA-N
MW627.84 g/mol
LogP9.55
Rot. Bonds5

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

5-[4-[3-(1-adamantyl)phenyl]-6-[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 168808397) has the molecular formula C43H41N5 and a molecular weight of 627.84 g/mol. Its IUPAC name is 5-[4-[3-(1-adamantyl)phenyl]-6-[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[4-[3-(1-adamantyl)phenyl]-6-[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile
PubChem CID168808397
Molecular FormulaC43H41N5
Molecular Weight627.84 g/mol
Exact Mass627.34
IUPAC Name5-[4-[3-(1-adamantyl)phenyl]-6-[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2nc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc(-c3cccc(C45CC6CC(CC(C6)C4)C5)c3)n2)c1
InChIInChI=1S/C43H41N5/c44-24-32-14-33(25-45)16-36(15-32)41-47-39(34-4-6-37(7-5-34)42-18-26-8-27(19-42)10-28(9-26)20-42)46-40(48-41)35-2-1-3-38(17-35)43-21-29-11-30(22-43)13-31(12-29)23-43/h1-7,14-17,26-31H,8-13,18-23H2
InChIKeyGSPVHCMXZZEKNK-UHFFFAOYSA-N
XLogP9.55
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.84
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168808089
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-(1-adamantyl)phenyl]-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168807933
3-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 174077508
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
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
4-[5-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile
CID 168808497
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
3-[4-[3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1-adamantyl]phenyl]benzonitrile
CID 164818569
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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(1-adamantyl)phenyl]-6-[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[4-[3-(1-adamantyl)phenyl]-6-[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile (CID 168808397) is 5-[4-[3-(1-adamantyl)phenyl]-6-[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[4-[3-(1-adamantyl)phenyl]-6-[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[4-[3-(1-adamantyl)phenyl]-6-[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2nc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc(-c3cccc(C45CC6CC(CC(C6)C4)C5)c3)n2)c1.
What is the InChIKey of 5-[4-[3-(1-adamantyl)phenyl]-6-[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile?
The InChIKey is GSPVHCMXZZEKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41N5/c44-24-32-14-33(25-45)16-36(15-32)41-47-39(34-4-6-37(7-5-34)42-18-26-8-27(19-42)10-28(9-26)20-42)46-40(48-41)35-2-1-3-38(17-35)43-21-29-11-30(22-43)13-31(12-29)23-43/h1-7,14-17,26-31H,8-13,18-23H2.
What are the key properties of 5-[4-[3-(1-adamantyl)phenyl]-6-[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile?
5-[4-[3-(1-adamantyl)phenyl]-6-[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 627.84 g/mol, XLogP of 9.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(1-adamantyl)phenyl]-6-[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 168808397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).