7-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile

C53H36N4 — CID 138749717

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

7-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile (PubChem CID 138749717) has the molecular formula C53H36N4 and a molecular weight of 728.90 g/mol. Its IUPAC name is 7-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile.

Molecular Properties

• Compound Name: 7-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile
• PubChem CID: 138749717
• Molecular Formula: C53H36N4
• Molecular Weight: 728.90 g/mol
• Exact Mass: 728.29
• IUPAC Name: 7-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile
• SMILES: CC1(C)c2cc(-c3ccc(-c4cc5ccccc5cc4-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc3)ccc2-c2c(C#N)cccc21
• InChI: InChI=1S/C53H36N4/c1-53(2)47-19-11-18-43(33-54)49(47)44-29-28-42(32-48(44)53)34-20-22-35(23-21-34)45-30-40-16-9-10-17-41(40)31-46(45)36-24-26-39(27-25-36)52-56-50(37-12-5-3-6-13-37)55-51(57-52)38-14-7-4-8-15-38/h3-32H,1-2H3
• InChIKey: BACYJGWTRANYEP-UHFFFAOYSA-N
• XLogP: 13.20
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.90
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 7-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile (CID 138749717) is 7-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile.

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

The canonical SMILES for 7-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile is CC1(C)c2cc(-c3ccc(-c4cc5ccccc5cc4-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc3)ccc2-c2c(C#N)cccc21.

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

The InChIKey is BACYJGWTRANYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N4/c1-53(2)47-19-11-18-43(33-54)49(47)44-29-28-42(32-48(44)53)34-20-22-35(23-21-34)45-30-40-16-9-10-17-41(40)31-46(45)36-24-26-39(27-25-36)52-56-50(37-12-5-3-6-13-37)55-51(57-52)38-14-7-4-8-15-38/h3-32H,1-2H3.

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

7-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile has a molecular weight of 728.90 g/mol, XLogP of 13.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile is sourced from PubChem (CID 138749717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).