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

C45H35N5 — CID 168808424

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

4-[3-[4-[4-(1-adamantyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 168808424) has the molecular formula C45H35N5 and a molecular weight of 645.81 g/mol. Its IUPAC name is 4-[3-[4-[4-(1-adamantyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-[4-(1-adamantyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 168808424
• Molecular Formula: C45H35N5
• Molecular Weight: 645.81 g/mol
• Exact Mass: 645.29
• IUPAC Name: 4-[3-[4-[4-(1-adamantyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: N#Cc1ccc(-c2cccc(-c3nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)nc(-c4cccc(-c5ccc(C#N)cc5)c4)n3)c2)cc1
• InChI: InChI=1S/C45H35N5/c46-27-29-7-11-34(12-8-29)37-3-1-5-39(22-37)43-48-42(36-15-17-41(18-16-36)45-24-31-19-32(25-45)21-33(20-31)26-45)49-44(50-43)40-6-2-4-38(23-40)35-13-9-30(28-47)10-14-35/h1-18,22-23,31-33H,19-21,24-26H2
• InChIKey: VUMHXUDSRABMCQ-UHFFFAOYSA-N
• XLogP: 10.42
• TPSA: 86.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.81
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[4-(1-adamantyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The IUPAC name of 4-[3-[4-[4-(1-adamantyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 168808424) is 4-[3-[4-[4-(1-adamantyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

What is the SMILES notation for 4-[3-[4-[4-(1-adamantyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The canonical SMILES for 4-[3-[4-[4-(1-adamantyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1ccc(-c2cccc(-c3nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)nc(-c4cccc(-c5ccc(C#N)cc5)c4)n3)c2)cc1.

What is the InChIKey of 4-[3-[4-[4-(1-adamantyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The InChIKey is VUMHXUDSRABMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35N5/c46-27-29-7-11-34(12-8-29)37-3-1-5-39(22-37)43-48-42(36-15-17-41(18-16-36)45-24-31-19-32(25-45)21-33(20-31)26-45)49-44(50-43)40-6-2-4-38(23-40)35-13-9-30(28-47)10-14-35/h1-18,22-23,31-33H,19-21,24-26H2.

What are the key properties of 4-[3-[4-[4-(1-adamantyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?

4-[3-[4-[4-(1-adamantyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 645.81 g/mol, XLogP of 10.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[4-(1-adamantyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 168808424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).