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

C60H39N7 — CID 171421863

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

7-[3-(3,5-dipyridin-3-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile (PubChem CID 171421863) has the molecular formula C60H39N7 and a molecular weight of 858.02 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]-4-isocyano-9,9-dimethylfluorene-2-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]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile
• PubChem CID: 171421863
• Molecular Formula: C60H39N7
• Molecular Weight: 858.02 g/mol
• Exact Mass: 857.33
• IUPAC Name: 7-[3-(3,5-dipyridin-3-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile
• SMILES: [C-]#[N+]c1cc(C#N)cc2c1-c1ccc(-c3cc(-c4cc(-c5cccnc5)cc(-c5cccnc5)c4)cc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c3)cc1C2(C)C
• InChI: InChI=1S/C60H39N7/c1-60(2)53-34-43(22-23-52(53)56-54(60)26-38(35-61)27-55(56)62-3)46-28-50(49-30-47(44-16-10-24-63-36-44)29-48(31-49)45-17-11-25-64-37-45)33-51(32-46)59-66-57(41-14-8-5-9-15-41)65-58(67-59)42-20-18-40(19-21-42)39-12-6-4-7-13-39/h4-34,36-37H,1-2H3
• InChIKey: MUNBBZXLPQTKBX-UHFFFAOYSA-N
• XLogP: 14.73
• TPSA: 92.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.02
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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]-4-isocyano-9,9-dimethylfluorene-2-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]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile (CID 171421863) is 7-[3-(3,5-dipyridin-3-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-isocyano-9,9-dimethylfluorene-2-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]-4-isocyano-9,9-dimethylfluorene-2-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]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile is [C-]#[N+]c1cc(C#N)cc2c1-c1ccc(-c3cc(-c4cc(-c5cccnc5)cc(-c5cccnc5)c4)cc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c3)cc1C2(C)C.

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]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile?

The InChIKey is MUNBBZXLPQTKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39N7/c1-60(2)53-34-43(22-23-52(53)56-54(60)26-38(35-61)27-55(56)62-3)46-28-50(49-30-47(44-16-10-24-63-36-44)29-48(31-49)45-17-11-25-64-37-45)33-51(32-46)59-66-57(41-14-8-5-9-15-41)65-58(67-59)42-20-18-40(19-21-42)39-12-6-4-7-13-39/h4-34,36-37H,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]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile?

7-[3-(3,5-dipyridin-3-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile has a molecular weight of 858.02 g/mol, XLogP of 14.73, 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]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile is sourced from PubChem (CID 171421863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).