5-[4-[4-[2-[7-(4-cyanophenyl)dibenzothiophen-1-yl]-1,3-difluoro-2-adamantyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylfluorene-2-carbonitrile

C60H43F2N5S — CID 164818728

About 5-[4-[4-[2-[7-(4-cyanophenyl)dibenzothiophen-1-yl]-1,3-difluoro-2-adamantyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylfluorene-2-carbonitrile

5-[4-[4-[2-[7-(4-cyanophenyl)dibenzothiophen-1-yl]-1,3-difluoro-2-adamantyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylfluorene-2-carbonitrile (PubChem CID 164818728) has the molecular formula C60H43F2N5S and a molecular weight of 904.10 g/mol. Its IUPAC name is 5-[4-[4-[2-[7-(4-cyanophenyl)dibenzothiophen-1-yl]-1,3-difluoro-2-adamantyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylfluorene-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-[4-[2-[7-(4-cyanophenyl)dibenzothiophen-1-yl]-1,3-difluoro-2-adamantyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylfluorene-2-carbonitrile
• PubChem CID: 164818728
• Molecular Formula: C60H43F2N5S
• Molecular Weight: 904.10 g/mol
• Exact Mass: 903.32
• IUPAC Name: 5-[4-[4-[2-[7-(4-cyanophenyl)dibenzothiophen-1-yl]-1,3-difluoro-2-adamantyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylfluorene-2-carbonitrile
• SMILES: CC1(C)c2cc(C#N)ccc2-c2c(-c3nc(-c4ccccc4)nc(-c4ccc(C5(c6cccc7sc8cc(-c9ccc(C#N)cc9)ccc8c67)C6(F)CC7CC(C6)CC5(F)C7)cc4)n3)cccc21
• InChI: InChI=1S/C60H43F2N5S/c1-57(2)47-11-6-10-46(52(47)44-24-16-36(34-64)27-49(44)57)56-66-54(40-8-4-3-5-9-40)65-55(67-56)41-19-22-43(23-20-41)60(58(61)29-37-26-38(31-58)32-59(60,62)30-37)48-12-7-13-50-53(48)45-25-21-42(28-51(45)68-50)39-17-14-35(33-63)15-18-39/h3-25,27-28,37-38H,26,29-32H2,1-2H3
• InChIKey: BJYKEIHQMRSNIP-UHFFFAOYSA-N
• XLogP: 14.88
• TPSA: 86.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.10
LogP ≤ 5	14.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[2-[7-(4-cyanophenyl)dibenzothiophen-1-yl]-1,3-difluoro-2-adamantyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylfluorene-2-carbonitrile?

The IUPAC name of 5-[4-[4-[2-[7-(4-cyanophenyl)dibenzothiophen-1-yl]-1,3-difluoro-2-adamantyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylfluorene-2-carbonitrile (CID 164818728) is 5-[4-[4-[2-[7-(4-cyanophenyl)dibenzothiophen-1-yl]-1,3-difluoro-2-adamantyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylfluorene-2-carbonitrile.

What is the SMILES notation for 5-[4-[4-[2-[7-(4-cyanophenyl)dibenzothiophen-1-yl]-1,3-difluoro-2-adamantyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylfluorene-2-carbonitrile?

The canonical SMILES for 5-[4-[4-[2-[7-(4-cyanophenyl)dibenzothiophen-1-yl]-1,3-difluoro-2-adamantyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylfluorene-2-carbonitrile is CC1(C)c2cc(C#N)ccc2-c2c(-c3nc(-c4ccccc4)nc(-c4ccc(C5(c6cccc7sc8cc(-c9ccc(C#N)cc9)ccc8c67)C6(F)CC7CC(C6)CC5(F)C7)cc4)n3)cccc21.

What is the InChIKey of 5-[4-[4-[2-[7-(4-cyanophenyl)dibenzothiophen-1-yl]-1,3-difluoro-2-adamantyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylfluorene-2-carbonitrile?

The InChIKey is BJYKEIHQMRSNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H43F2N5S/c1-57(2)47-11-6-10-46(52(47)44-24-16-36(34-64)27-49(44)57)56-66-54(40-8-4-3-5-9-40)65-55(67-56)41-19-22-43(23-20-41)60(58(61)29-37-26-38(31-58)32-59(60,62)30-37)48-12-7-13-50-53(48)45-25-21-42(28-51(45)68-50)39-17-14-35(33-63)15-18-39/h3-25,27-28,37-38H,26,29-32H2,1-2H3.

What are the key properties of 5-[4-[4-[2-[7-(4-cyanophenyl)dibenzothiophen-1-yl]-1,3-difluoro-2-adamantyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylfluorene-2-carbonitrile?

5-[4-[4-[2-[7-(4-cyanophenyl)dibenzothiophen-1-yl]-1,3-difluoro-2-adamantyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylfluorene-2-carbonitrile has a molecular weight of 904.10 g/mol, XLogP of 14.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[2-[7-(4-cyanophenyl)dibenzothiophen-1-yl]-1,3-difluoro-2-adamantyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylfluorene-2-carbonitrile is sourced from PubChem (CID 164818728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).