3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-[3-(9H-fluoren-9-yl)phenyl]benzonitrile

C42H25N5 — CID 170287430

About 3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-[3-(9H-fluoren-9-yl)phenyl]benzonitrile

3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-[3-(9H-fluoren-9-yl)phenyl]benzonitrile (PubChem CID 170287430) has the molecular formula C42H25N5 and a molecular weight of 599.70 g/mol. Its IUPAC name is 3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-[3-(9H-fluoren-9-yl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-[3-(9H-fluoren-9-yl)phenyl]benzonitrile
• PubChem CID: 170287430
• Molecular Formula: C42H25N5
• Molecular Weight: 599.70 g/mol
• Exact Mass: 599.21
• IUPAC Name: 3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-[3-(9H-fluoren-9-yl)phenyl]benzonitrile
• SMILES: N#Cc1cccc(-c2nc(-c3ccccc3)nc(-c3cc(C#N)cc(-c4cccc(C5c6ccccc6-c6ccccc65)c4)c3)n2)c1
• InChI: InChI=1S/C42H25N5/c43-25-27-10-8-15-32(20-27)41-45-40(29-11-2-1-3-12-29)46-42(47-41)34-22-28(26-44)21-33(24-34)30-13-9-14-31(23-30)39-37-18-6-4-16-35(37)36-17-5-7-19-38(36)39/h1-24,39H
• InChIKey: APCHACLFXHGRNK-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 86.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.70
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-[3-(9H-fluoren-9-yl)phenyl]benzonitrile?

The IUPAC name of 3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-[3-(9H-fluoren-9-yl)phenyl]benzonitrile (CID 170287430) is 3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-[3-(9H-fluoren-9-yl)phenyl]benzonitrile.

What is the SMILES notation for 3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-[3-(9H-fluoren-9-yl)phenyl]benzonitrile?

The canonical SMILES for 3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-[3-(9H-fluoren-9-yl)phenyl]benzonitrile is N#Cc1cccc(-c2nc(-c3ccccc3)nc(-c3cc(C#N)cc(-c4cccc(C5c6ccccc6-c6ccccc65)c4)c3)n2)c1.

What is the InChIKey of 3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-[3-(9H-fluoren-9-yl)phenyl]benzonitrile?

The InChIKey is APCHACLFXHGRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N5/c43-25-27-10-8-15-32(20-27)41-45-40(29-11-2-1-3-12-29)46-42(47-41)34-22-28(26-44)21-33(24-34)30-13-9-14-31(23-30)39-37-18-6-4-16-35(37)36-17-5-7-19-38(36)39/h1-24,39H.

What are the key properties of 3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-[3-(9H-fluoren-9-yl)phenyl]benzonitrile?

3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-[3-(9H-fluoren-9-yl)phenyl]benzonitrile has a molecular weight of 599.70 g/mol, XLogP of 9.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-[3-(9H-fluoren-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 170287430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).