7-[3-(3,5-dipyridin-3-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluorene-3-carbonitrile

C59H40N6 — CID 171421600

About 7-[3-(3,5-dipyridin-3-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluorene-3-carbonitrile

7-[3-(3,5-dipyridin-3-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluorene-3-carbonitrile (PubChem CID 171421600) has the molecular formula C59H40N6 and a molecular weight of 833.01 g/mol. Its IUPAC name is 7-[3-(3,5-dipyridin-3-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluorene-3-carbonitrile.

Molecular Properties

• Compound Name: 7-[3-(3,5-dipyridin-3-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluorene-3-carbonitrile
• PubChem CID: 171421600
• Molecular Formula: C59H40N6
• Molecular Weight: 833.01 g/mol
• Exact Mass: 832.33
• IUPAC Name: 7-[3-(3,5-dipyridin-3-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluorene-3-carbonitrile
• SMILES: CC1(C)c2ccc(C#N)cc2-c2ccc(-c3cc(-c4cc(-c5cccnc5)cc(-c5cccnc5)c4)cc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c3)cc21
• InChI: InChI=1S/C59H40N6/c1-59(2)54-24-17-38(35-60)27-53(54)52-23-22-43(34-55(52)59)46-28-50(49-30-47(44-15-9-25-61-36-44)29-48(31-49)45-16-10-26-62-37-45)33-51(32-46)58-64-56(41-13-7-4-8-14-41)63-57(65-58)42-20-18-40(19-21-42)39-11-5-3-6-12-39/h3-34,36-37H,1-2H3
• InChIKey: JMAYQUJOLMKIBO-UHFFFAOYSA-N
• XLogP: 14.18
• TPSA: 88.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.01
LogP ≤ 5	14.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[3-(3,5-dipyridin-3-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluorene-3-carbonitrile?

The IUPAC name of 7-[3-(3,5-dipyridin-3-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluorene-3-carbonitrile (CID 171421600) is 7-[3-(3,5-dipyridin-3-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluorene-3-carbonitrile.

What is the SMILES notation for 7-[3-(3,5-dipyridin-3-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluorene-3-carbonitrile?

The canonical SMILES for 7-[3-(3,5-dipyridin-3-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluorene-3-carbonitrile is CC1(C)c2ccc(C#N)cc2-c2ccc(-c3cc(-c4cc(-c5cccnc5)cc(-c5cccnc5)c4)cc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c3)cc21.

What is the InChIKey of 7-[3-(3,5-dipyridin-3-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluorene-3-carbonitrile?

The InChIKey is JMAYQUJOLMKIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40N6/c1-59(2)54-24-17-38(35-60)27-53(54)52-23-22-43(34-55(52)59)46-28-50(49-30-47(44-15-9-25-61-36-44)29-48(31-49)45-16-10-26-62-37-45)33-51(32-46)58-64-56(41-13-7-4-8-14-41)63-57(65-58)42-20-18-40(19-21-42)39-11-5-3-6-12-39/h3-34,36-37H,1-2H3.

What are the key properties of 7-[3-(3,5-dipyridin-3-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluorene-3-carbonitrile?

7-[3-(3,5-dipyridin-3-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluorene-3-carbonitrile has a molecular weight of 833.01 g/mol, XLogP of 14.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(3,5-dipyridin-3-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluorene-3-carbonitrile is sourced from PubChem (CID 171421600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).