8-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-2-carbonitrile

C38H30N4S — CID 168808081

About 8-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-2-carbonitrile

8-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-2-carbonitrile (PubChem CID 168808081) has the molecular formula C38H30N4S and a molecular weight of 574.75 g/mol. Its IUPAC name is 8-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-2-carbonitrile.

Molecular Properties

• Compound Name: 8-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-2-carbonitrile
• PubChem CID: 168808081
• Molecular Formula: C38H30N4S
• Molecular Weight: 574.75 g/mol
• Exact Mass: 574.22
• IUPAC Name: 8-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-2-carbonitrile
• SMILES: N#Cc1ccc2sc3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)n4)cc3c2c1
• InChI: InChI=1S/C38H30N4S/c39-22-23-6-12-33-31(17-23)32-18-29(9-13-34(32)43-33)37-41-35(27-4-2-1-3-5-27)40-36(42-37)28-7-10-30(11-8-28)38-19-24-14-25(20-38)16-26(15-24)21-38/h1-13,17-18,24-26H,14-16,19-21H2
• InChIKey: JTGWVGCVBNQTLF-UHFFFAOYSA-N
• XLogP: 9.58
• TPSA: 62.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.75
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-2-carbonitrile?

The IUPAC name of 8-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-2-carbonitrile (CID 168808081) is 8-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-2-carbonitrile.

What is the SMILES notation for 8-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-2-carbonitrile?

The canonical SMILES for 8-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-2-carbonitrile is N#Cc1ccc2sc3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)n4)cc3c2c1.

What is the InChIKey of 8-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-2-carbonitrile?

The InChIKey is JTGWVGCVBNQTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N4S/c39-22-23-6-12-33-31(17-23)32-18-29(9-13-34(32)43-33)37-41-35(27-4-2-1-3-5-27)40-36(42-37)28-7-10-30(11-8-28)38-19-24-14-25(20-38)16-26(15-24)21-38/h1-13,17-18,24-26H,14-16,19-21H2.

What are the key properties of 8-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-2-carbonitrile?

8-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-2-carbonitrile has a molecular weight of 574.75 g/mol, XLogP of 9.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-2-carbonitrile is sourced from PubChem (CID 168808081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).